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Showing metabocard for Difelikefalin (HMDB0304836)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 16:18:34 UTC
Update Date2021-09-24 16:18:35 UTC
HMDB IDHMDB0304836
Secondary Accession NumbersNone
Metabolite Identification
Common NameDifelikefalin
DescriptionDifelikefalin belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on Difelikefalin.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304836 (Difelikefalin)


  Mrv1652310201623022D          

 49 51  0  0  1  0            999 V2000
    5.9469  -12.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7477  -13.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0613  -10.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9172  -11.8816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0304836 (Difelikefalin)

HMDB0304836
     RDKit          3D
Difelikefalin
102104  0  0  0  0  0  0  0  0999 V2000
    2.9499   -3.4949   -1.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4569   -4.6690    0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049   -3.6503   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516   -2.3029    0.0883 C   0  0  1  0  0  0  0  0  0  0  0  0
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 48100  1  0
 49101  1  0
 49102  1  0
M  END
Download

3D SDF for HMDB0304836 (Difelikefalin)


  Mrv1652310201623022D          

 49 51  0  0  1  0            999 V2000
    5.9469  -12.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7477  -13.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2901  -11.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613  -10.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181  -12.0797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172  -11.8816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6884  -11.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875  -10.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587  -10.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2858  -10.4945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5740  -13.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1714  -12.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426  -11.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147  -11.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3155  -11.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425  -12.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9165  -12.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3286  -11.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6630  -11.0890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4638  -11.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6926  -12.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0359  -10.6926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.0062   -9.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4342  -10.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1842  -10.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6121  -11.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8113  -10.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4384  -11.2871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 20 26  1  0  0  0  0
  5 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 30 38  1  1  0  0  0
 38 39  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 41 49  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0304836

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(CC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H53N7O6/c1-24(2)21-29(32(45)40-28(15-9-10-18-37)34(47)43-19-16-36(39,17-20-43)35(48)49)42-33(46)30(23-26-13-7-4-8-14-26)41-31(44)27(38)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30H,9-10,15-23,37-39H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)(H,48,49)/t27-,28-,29-,30-/m1/s1

> <INCHI_KEY>
FWMNVWWHGCHHJJ-SKKKGAJSSA-N

> <FORMULA>
C36H53N7O6

> <MOLECULAR_WEIGHT>
679.863

> <EXACT_MASS>
679.405732455

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
74.20789752564811

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R)-6-amino-2-[(2R)-2-[(2R)-2-[(2R)-2-amino-3-phenylpropanamido]-3-phenylpropanamido]-4-methylpentanamido]hexanoyl]piperidine-4-carboxylic acid

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-1.6914534204581548

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.101804154122377

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9213476387680632

> <JCHEM_PKA_STRONGEST_BASIC>
10.256745146850815

> <JCHEM_POLAR_SURFACE_AREA>
222.97

> <JCHEM_REFRACTIVITY>
185.73509999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-1-[(2R)-6-amino-2-[(2R)-2-[(2R)-2-[(2R)-2-amino-3-phenylpropanamido]-3-phenylpropanamido]-4-methylpentanamido]hexanoyl]piperidine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304836 (Difelikefalin)

HMDB0304836
     RDKit          3D
Difelikefalin
102104  0  0  0  0  0  0  0  0999 V2000
    2.9499   -3.4949   -1.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444   -4.2630   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569   -4.6690    0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049   -3.6503   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516   -2.3029    0.0883 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2153   -1.3214   -0.6460 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310   -0.3397   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174   -0.3809    1.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196    0.6215   -0.7377 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0944    1.5980   -1.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805    1.0727   -2.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1586    0.0908   -4.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9019    1.7602   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4105    1.4659   -1.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468    2.5302    0.9909 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8639    3.0434    0.3501 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018    1.6413    2.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354    2.4804    3.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1800    2.6835    2.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1229    1.6034    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0509   -5.5417    2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6665   -3.9138    2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2330   -0.1213   -1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5487    0.5428   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395    2.1755   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8188    1.9944   -2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417    4.4838   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8327    5.2092   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5915    4.8437   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2081    2.5581    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232    3.7770    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9820    1.6233    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3091    2.1880    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  5 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 32 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 45 47  1  0
 43 48  1  0
 48 49  1  0
 16 11  1  0
 28 23  1  0
 49 40  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  1
  6 60  1  0
  9 61  1  6
 10 62  1  0
 10 63  1  0
 12 64  1  0
 13 65  1  0
 14 66  1  0
 15 67  1  0
 16 68  1  0
 17 69  1  0
 20 70  1  1
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 24 75  1  0
 25 76  1  0
 26 77  1  0
 27 78  1  0
 28 79  1  0
 31 80  1  0
 32 81  1  1
 33 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 37 90  1  0
 37 91  1  0
 41 92  1  0
 41 93  1  0
 42 94  1  0
 42 95  1  0
 44 96  1  0
 44 97  1  0
 47 98  1  0
 48 99  1  0
 48100  1  0
 49101  1  0
 49102  1  0
M  END
Download

PDB for HMDB0304836 (Difelikefalin)

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0      11.101 -24.028   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.596 -24.398   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.023 -25.878   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.664 -23.289   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.236 -21.809   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.742 -21.439   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.314 -19.960   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      10.674 -22.549   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       9.179 -22.179   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.752 -20.699   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.257 -20.329   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.830 -18.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.267 -19.590   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       8.111 -23.289   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.538 -24.768   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       6.616 -22.919   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.548 -24.028   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.053 -23.659   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.626 -22.179   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.694 -21.069   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.189 -21.439   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.133 -22.554   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.711 -24.035   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.061 -21.448   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       2.480 -21.151   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      14.304 -20.699   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      15.799 -21.069   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.226 -22.549   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.867 -19.960   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.440 -18.480   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.945 -18.110   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.877 -19.220   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.382 -18.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.955 -17.370   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.023 -16.261   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.518 -16.631   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      18.362 -20.329   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      19.430 -19.220   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      19.003 -17.740   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      20.925 -19.590   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.992 -18.480   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      23.487 -18.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.555 -17.740   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      26.050 -18.110   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      26.477 -19.590   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      25.409 -20.699   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      23.914 -20.329   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      21.352 -21.069   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    9   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23   26                                             
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   20                                                            
CONECT   27    5   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   30   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49   41                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END
Download

3D PDB for HMDB0304836 (Difelikefalin)

COMPND    HMDB0304836
HETATM    1  C1  UNL     1       2.950  -3.495  -1.331  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.944  -4.263  -0.541  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.457  -4.669   0.833  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.605  -3.650  -0.499  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.452  -2.303   0.088  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.215  -1.321  -0.646  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.031  -0.340  -0.013  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.017  -0.381   1.279  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.820   0.622  -0.738  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.094   1.598  -1.593  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.281   1.073  -2.699  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.083   0.989  -2.681  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.836   0.478  -3.716  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.221   0.012  -4.864  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.159   0.091  -4.899  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.903   0.601  -3.861  1.00  0.00           C  
HETATM   17  N2  UNL     1       3.588   1.389   0.274  1.00  0.00           N  
HETATM   18  C15 UNL     1       4.902   1.760  -0.043  1.00  0.00           C  
HETATM   19  O2  UNL     1       5.410   1.466  -1.124  1.00  0.00           O  
HETATM   20  C16 UNL     1       5.647   2.530   0.991  1.00  0.00           C  
HETATM   21  N3  UNL     1       6.864   3.043   0.350  1.00  0.00           N  
HETATM   22  C17 UNL     1       6.102   1.641   2.137  1.00  0.00           C  
HETATM   23  C18 UNL     1       6.835   2.480   3.123  1.00  0.00           C  
HETATM   24  C19 UNL     1       8.180   2.684   2.941  1.00  0.00           C  
HETATM   25  C20 UNL     1       8.892   3.448   3.837  1.00  0.00           C  
HETATM   26  C21 UNL     1       8.251   3.995   4.898  1.00  0.00           C  
HETATM   27  C22 UNL     1       6.874   3.806   5.111  1.00  0.00           C  
HETATM   28  C23 UNL     1       6.181   3.029   4.189  1.00  0.00           C  
HETATM   29  C24 UNL     1      -0.990  -1.869   0.112  1.00  0.00           C  
HETATM   30  O3  UNL     1      -1.298  -0.779  -0.408  1.00  0.00           O  
HETATM   31  N4  UNL     1      -1.991  -2.651   0.699  1.00  0.00           N  
HETATM   32  C25 UNL     1      -3.400  -2.076   0.660  1.00  0.00           C  
HETATM   33  C26 UNL     1      -4.051  -2.793  -0.409  1.00  0.00           C  
HETATM   34  C27 UNL     1      -5.495  -2.603  -0.727  1.00  0.00           C  
HETATM   35  C28 UNL     1      -6.350  -2.938   0.506  1.00  0.00           C  
HETATM   36  C29 UNL     1      -6.167  -4.374   0.947  1.00  0.00           C  
HETATM   37  N5  UNL     1      -7.040  -4.553   2.121  1.00  0.00           N  
HETATM   38  C30 UNL     1      -3.219  -0.650   0.795  1.00  0.00           C  
HETATM   39  O4  UNL     1      -2.383  -0.370   1.825  1.00  0.00           O  
HETATM   40  N6  UNL     1      -3.638   0.517   0.188  1.00  0.00           N  
HETATM   41  C31 UNL     1      -4.473   0.639  -0.968  1.00  0.00           C  
HETATM   42  C32 UNL     1      -4.325   1.984  -1.596  1.00  0.00           C  
HETATM   43  C33 UNL     1      -4.775   3.122  -0.696  1.00  0.00           C  
HETATM   44  N7  UNL     1      -4.259   4.389  -1.163  1.00  0.00           N  
HETATM   45  C34 UNL     1      -6.246   3.186  -0.735  1.00  0.00           C  
HETATM   46  O5  UNL     1      -7.022   2.272  -0.328  1.00  0.00           O  
HETATM   47  O6  UNL     1      -6.918   4.310  -1.250  1.00  0.00           O  
HETATM   48  C35 UNL     1      -4.344   2.839   0.727  1.00  0.00           C  
HETATM   49  C36 UNL     1      -3.215   1.834   0.748  1.00  0.00           C  
HETATM   50  H1  UNL     1       2.495  -3.195  -2.293  1.00  0.00           H  
HETATM   51  H2  UNL     1       3.435  -2.658  -0.787  1.00  0.00           H  
HETATM   52  H3  UNL     1       3.759  -4.240  -1.645  1.00  0.00           H  
HETATM   53  H4  UNL     1       1.839  -5.264  -1.084  1.00  0.00           H  
HETATM   54  H5  UNL     1       3.399  -5.234   0.670  1.00  0.00           H  
HETATM   55  H6  UNL     1       1.698  -5.373   1.237  1.00  0.00           H  
HETATM   56  H7  UNL     1       2.663  -3.832   1.494  1.00  0.00           H  
HETATM   57  H8  UNL     1       0.180  -3.703  -1.550  1.00  0.00           H  
HETATM   58  H9  UNL     1      -0.089  -4.338   0.071  1.00  0.00           H  
HETATM   59  H10 UNL     1       0.842  -2.237   1.143  1.00  0.00           H  
HETATM   60  H11 UNL     1       1.149  -1.360  -1.681  1.00  0.00           H  
HETATM   61  H12 UNL     1       3.596   0.080  -1.397  1.00  0.00           H  
HETATM   62  H13 UNL     1       2.813   2.367  -1.994  1.00  0.00           H  
HETATM   63  H14 UNL     1       1.375   2.226  -0.969  1.00  0.00           H  
HETATM   64  H15 UNL     1      -0.596   1.372  -1.787  1.00  0.00           H  
HETATM   65  H16 UNL     1      -1.927   0.440  -3.637  1.00  0.00           H  
HETATM   66  H17 UNL     1      -0.791  -0.388  -5.689  1.00  0.00           H  
HETATM   67  H18 UNL     1       1.638  -0.274  -5.793  1.00  0.00           H  
HETATM   68  H19 UNL     1       2.988   0.672  -3.881  1.00  0.00           H  
HETATM   69  H20 UNL     1       3.123   1.603   1.151  1.00  0.00           H  
HETATM   70  H21 UNL     1       5.104   3.393   1.391  1.00  0.00           H  
HETATM   71  H22 UNL     1       7.184   3.909   0.867  1.00  0.00           H  
HETATM   72  H23 UNL     1       6.630   3.294  -0.644  1.00  0.00           H  
HETATM   73  H24 UNL     1       6.712   0.835   1.700  1.00  0.00           H  
HETATM   74  H25 UNL     1       5.253   1.181   2.671  1.00  0.00           H  
HETATM   75  H26 UNL     1       8.717   2.260   2.095  1.00  0.00           H  
HETATM   76  H27 UNL     1       9.956   3.582   3.651  1.00  0.00           H  
HETATM   77  H28 UNL     1       8.812   4.597   5.600  1.00  0.00           H  
HETATM   78  H29 UNL     1       6.416   4.259   5.963  1.00  0.00           H  
HETATM   79  H30 UNL     1       5.111   2.906   4.392  1.00  0.00           H  
HETATM   80  H31 UNL     1      -1.842  -3.565   1.143  1.00  0.00           H  
HETATM   81  H32 UNL     1      -3.778  -2.434   1.699  1.00  0.00           H  
HETATM   82  H33 UNL     1      -3.964  -3.930  -0.211  1.00  0.00           H  
HETATM   83  H34 UNL     1      -3.441  -2.748  -1.389  1.00  0.00           H  
HETATM   84  H35 UNL     1      -5.815  -1.677  -1.126  1.00  0.00           H  
HETATM   85  H36 UNL     1      -5.766  -3.461  -1.471  1.00  0.00           H  
HETATM   86  H37 UNL     1      -7.425  -2.731   0.299  1.00  0.00           H  
HETATM   87  H38 UNL     1      -6.059  -2.286   1.352  1.00  0.00           H  
HETATM   88  H39 UNL     1      -5.151  -4.563   1.296  1.00  0.00           H  
HETATM   89  H40 UNL     1      -6.508  -5.052   0.151  1.00  0.00           H  
HETATM   90  H41 UNL     1      -7.051  -5.542   2.423  1.00  0.00           H  
HETATM   91  H42 UNL     1      -6.667  -3.914   2.869  1.00  0.00           H  
HETATM   92  H43 UNL     1      -4.233  -0.121  -1.749  1.00  0.00           H  
HETATM   93  H44 UNL     1      -5.549   0.543  -0.638  1.00  0.00           H  
HETATM   94  H45 UNL     1      -3.239   2.176  -1.795  1.00  0.00           H  
HETATM   95  H46 UNL     1      -4.819   1.994  -2.579  1.00  0.00           H  
HETATM   96  H47 UNL     1      -3.242   4.484  -1.094  1.00  0.00           H  
HETATM   97  H48 UNL     1      -4.833   5.209  -0.957  1.00  0.00           H  
HETATM   98  H49 UNL     1      -7.591   4.844  -0.738  1.00  0.00           H  
HETATM   99  H50 UNL     1      -5.208   2.558   1.335  1.00  0.00           H  
HETATM  100  H51 UNL     1      -3.923   3.777   1.137  1.00  0.00           H  
HETATM  101  H52 UNL     1      -2.982   1.623   1.810  1.00  0.00           H  
HETATM  102  H53 UNL     1      -2.309   2.188   0.259  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3    4   53
CONECT    3   54   55   56
CONECT    4    5   57   58
CONECT    5    6   29   59
CONECT    6    7   60
CONECT    7    8    8    9
CONECT    9   10   17   61
CONECT   10   11   62   63
CONECT   11   12   12   16
CONECT   12   13   64
CONECT   13   14   14   65
CONECT   14   15   66
CONECT   15   16   16   67
CONECT   16   68
CONECT   17   18   69
CONECT   18   19   19   20
CONECT   20   21   22   70
CONECT   21   71   72
CONECT   22   23   73   74
CONECT   23   24   24   28
CONECT   24   25   75
CONECT   25   26   26   76
CONECT   26   27   77
CONECT   27   28   28   78
CONECT   28   79
CONECT   29   30   30   31
CONECT   31   32   80
CONECT   32   33   38   81
CONECT   33   34   82   83
CONECT   34   35   84   85
CONECT   35   36   86   87
CONECT   36   37   88   89
CONECT   37   90   91
CONECT   38   39   39   40
CONECT   40   41   49
CONECT   41   42   92   93
CONECT   42   43   94   95
CONECT   43   44   45   48
CONECT   44   96   97
CONECT   45   46   46   47
CONECT   47   98
CONECT   48   49   99  100
CONECT   49  101  102
END
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SMILES for HMDB0304836 (Difelikefalin)

CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(CC1)C(O)=O
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INCHI for HMDB0304836 (Difelikefalin)

InChI=1S/C36H53N7O6/c1-24(2)21-29(32(45)40-28(15-9-10-18-37)34(47)43-19-16-36(39,17-20-43)35(48)49)42-33(46)30(23-26-13-7-4-8-14-26)41-31(44)27(38)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30H,9-10,15-23,37-39H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)(H,48,49)/t27-,28-,29-,30-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-((2R)-1-(((2R)-1-(((2R)-6-Amino-1-(4-amino-4-carboxy-1-piperidinyl)-1-oxo-2-hexanyl)amino)-4-methyl-1-oxo-2-pentanyl)amino)-1-oxo-3-phenyl-2-propanyl)-D-phenylalaninamideMeSH
Chemical FormulaC36H53N7O6
Average Molecular Weight679.863
Monoisotopic Molecular Weight679.405732455
IUPAC Name4-amino-1-[(2R)-6-amino-2-[(2R)-2-[(2R)-2-[(2R)-2-amino-3-phenylpropanamido]-3-phenylpropanamido]-4-methylpentanamido]hexanoyl]piperidine-4-carboxylic acid
Traditional Name4-amino-1-[(2R)-6-amino-2-[(2R)-2-[(2R)-2-[(2R)-2-amino-3-phenylpropanamido]-3-phenylpropanamido]-4-methylpentanamido]hexanoyl]piperidine-4-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(CC1)C(O)=O
InChI Identifier
InChI=1S/C36H53N7O6/c1-24(2)21-29(32(45)40-28(15-9-10-18-37)34(47)43-19-16-36(39,17-20-43)35(48)49)42-33(46)30(23-26-13-7-4-8-14-26)41-31(44)27(38)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30H,9-10,15-23,37-39H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)(H,48,49)/t27-,28-,29-,30-/m1/s1
InChI KeyFWMNVWWHGCHHJJ-SKKKGAJSSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Phenylalanine or derivatives
  • Leucine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • L-alpha-amino acid
  • D-alpha-amino acid
  • Amphetamine or derivatives
  • N-acyl-piperidine
  • Piperidinecarboxylic acid
  • Aralkylamine
  • 4-aminopiperidine
  • Fatty acyl
  • Benzenoid
  • Piperidine
  • Fatty amide
  • N-acyl-amine
  • Monocyclic benzene moiety
  • Tertiary carboxylic acid amide
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Carboxylic acid
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Carbonyl group
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.86ALOGPS
logP-1.7ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)1.92ChemAxon
pKa (Strongest Basic)10.26ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area222.97 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity185.74 m³·mol⁻¹ChemAxon
Polarizability74.21 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+256.81932859911
AllCCS[M+H-H2O]+256.40432859911
AllCCS[M+Na]+257.25132859911
AllCCS[M+NH4]+257.16132859911
AllCCS[M-H]-235.75332859911
AllCCS[M+Na-2H]-239.62732859911
AllCCS[M+HCOO]-243.98232859911
DeepCCS[M+H]+261.48630932474
DeepCCS[M-H]-259.59130932474
DeepCCS[M-2H]-293.5530932474
DeepCCS[M+Na]+267.50830932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Difelikefalin,2TMS,isomer #1CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC15441.3Semi standard non polar33892256
Difelikefalin,2TMS,isomer #1CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC14724.4Standard non polar33892256
Difelikefalin,2TMS,isomer #1CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC18633.1Standard polar33892256
Difelikefalin,2TMS,isomer #10CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC15387.9Semi standard non polar33892256
Difelikefalin,2TMS,isomer #10CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC14826.7Standard non polar33892256
Difelikefalin,2TMS,isomer #10CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC18727.1Standard polar33892256
Difelikefalin,2TMS,isomer #11CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC15533.0Semi standard non polar33892256
Difelikefalin,2TMS,isomer #11CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC14896.7Standard non polar33892256
Difelikefalin,2TMS,isomer #11CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC18780.0Standard polar33892256
Difelikefalin,2TMS,isomer #12CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C5329.6Semi standard non polar33892256
Difelikefalin,2TMS,isomer #12CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C4788.7Standard non polar33892256
Difelikefalin,2TMS,isomer #12CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C8727.4Standard polar33892256
Difelikefalin,2TMS,isomer #13CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC15671.1Semi standard non polar33892256
Difelikefalin,2TMS,isomer #13CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC14906.7Standard non polar33892256
Difelikefalin,2TMS,isomer #13CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC18234.7Standard polar33892256
Difelikefalin,2TMS,isomer #14CC(C)C[C@H](C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C5445.8Semi standard non polar33892256
Difelikefalin,2TMS,isomer #14CC(C)C[C@H](C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C4798.2Standard non polar33892256
Difelikefalin,2TMS,isomer #14CC(C)C[C@H](C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C8772.1Standard polar33892256
Difelikefalin,2TMS,isomer #15CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC15454.4Semi standard non polar33892256
Difelikefalin,2TMS,isomer #15CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC14836.4Standard non polar33892256
Difelikefalin,2TMS,isomer #15CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC18684.0Standard polar33892256
Difelikefalin,2TMS,isomer #16CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N([C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C5410.7Semi standard non polar33892256
Difelikefalin,2TMS,isomer #16CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N([C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C4785.4Standard non polar33892256
Difelikefalin,2TMS,isomer #16CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N([C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C8764.7Standard polar33892256
Difelikefalin,2TMS,isomer #17CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC15655.5Semi standard non polar33892256
Difelikefalin,2TMS,isomer #17CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC14861.4Standard non polar33892256
Difelikefalin,2TMS,isomer #17CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC18859.4Standard polar33892256
Difelikefalin,2TMS,isomer #18CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C5418.5Semi standard non polar33892256
Difelikefalin,2TMS,isomer #18CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C4830.7Standard non polar33892256
Difelikefalin,2TMS,isomer #18CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C8632.2Standard polar33892256
Difelikefalin,2TMS,isomer #19CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC15424.3Semi standard non polar33892256
Difelikefalin,2TMS,isomer #19CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC14868.6Standard non polar33892256
Difelikefalin,2TMS,isomer #19CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC18542.3Standard polar33892256
Difelikefalin,2TMS,isomer #2CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC15515.8Semi standard non polar33892256
Difelikefalin,2TMS,isomer #2CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC14718.3Standard non polar33892256
Difelikefalin,2TMS,isomer #2CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC18668.7Standard polar33892256
Difelikefalin,2TMS,isomer #20CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC1)[Si](C)(C)C5369.3Semi standard non polar33892256
Difelikefalin,2TMS,isomer #20CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC1)[Si](C)(C)C4824.6Standard non polar33892256
Difelikefalin,2TMS,isomer #20CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC1)[Si](C)(C)C8623.3Standard polar33892256
Difelikefalin,2TMS,isomer #21CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(C(=O)O)(N([Si](C)(C)C)[Si](C)(C)C)CC15567.1Semi standard non polar33892256
Difelikefalin,2TMS,isomer #21CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(C(=O)O)(N([Si](C)(C)C)[Si](C)(C)C)CC14898.6Standard non polar33892256
Difelikefalin,2TMS,isomer #21CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(C(=O)O)(N([Si](C)(C)C)[Si](C)(C)C)CC18757.6Standard polar33892256
Difelikefalin,2TMS,isomer #22CC(C)C[C@H](C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C5194.7Semi standard non polar33892256
Difelikefalin,2TMS,isomer #22CC(C)C[C@H](C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C4715.4Standard non polar33892256
Difelikefalin,2TMS,isomer #22CC(C)C[C@H](C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C9161.3Standard polar33892256
Difelikefalin,2TMS,isomer #23CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C5201.5Semi standard non polar33892256
Difelikefalin,2TMS,isomer #23CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C4760.1Standard non polar33892256
Difelikefalin,2TMS,isomer #23CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C9091.3Standard polar33892256
Difelikefalin,2TMS,isomer #24CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C5161.8Semi standard non polar33892256
Difelikefalin,2TMS,isomer #24CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C4758.0Standard non polar33892256
Difelikefalin,2TMS,isomer #24CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C9077.2Standard polar33892256
Difelikefalin,2TMS,isomer #3CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC15473.7Semi standard non polar33892256
Difelikefalin,2TMS,isomer #3CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC14754.8Standard non polar33892256
Difelikefalin,2TMS,isomer #3CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC18557.2Standard polar33892256
Difelikefalin,2TMS,isomer #4CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C5258.8Semi standard non polar33892256
Difelikefalin,2TMS,isomer #4CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C4643.4Standard non polar33892256
Difelikefalin,2TMS,isomer #4CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C9068.6Standard polar33892256
Difelikefalin,2TMS,isomer #5CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC15260.3Semi standard non polar33892256
Difelikefalin,2TMS,isomer #5CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC14675.1Standard non polar33892256
Difelikefalin,2TMS,isomer #5CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC18987.8Standard polar33892256
Difelikefalin,2TMS,isomer #6CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC1)[Si](C)(C)C5210.1Semi standard non polar33892256
Difelikefalin,2TMS,isomer #6CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC1)[Si](C)(C)C4631.5Standard non polar33892256
Difelikefalin,2TMS,isomer #6CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC1)[Si](C)(C)C9062.2Standard polar33892256
Difelikefalin,2TMS,isomer #7CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC15636.3Semi standard non polar33892256
Difelikefalin,2TMS,isomer #7CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC14869.0Standard non polar33892256
Difelikefalin,2TMS,isomer #7CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC18316.4Standard polar33892256
Difelikefalin,2TMS,isomer #8CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC15601.7Semi standard non polar33892256
Difelikefalin,2TMS,isomer #8CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC14924.7Standard non polar33892256
Difelikefalin,2TMS,isomer #8CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC18147.6Standard polar33892256
Difelikefalin,2TMS,isomer #9CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C5380.3Semi standard non polar33892256
Difelikefalin,2TMS,isomer #9CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C4803.2Standard non polar33892256
Difelikefalin,2TMS,isomer #9CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C8728.2Standard polar33892256
Difelikefalin,3TMS,isomer #1CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC15478.8Semi standard non polar33892256
Difelikefalin,3TMS,isomer #1CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC14773.8Standard non polar33892256
Difelikefalin,3TMS,isomer #1CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC17886.4Standard polar33892256
Difelikefalin,3TMS,isomer #10CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N([C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC1)[Si](C)(C)C5284.8Semi standard non polar33892256
Difelikefalin,3TMS,isomer #10CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N([C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC1)[Si](C)(C)C4663.4Standard non polar33892256
Difelikefalin,3TMS,isomer #10CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N([C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC1)[Si](C)(C)C8365.2Standard polar33892256
Difelikefalin,3TMS,isomer #11CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC15495.6Semi standard non polar33892256
Difelikefalin,3TMS,isomer #11CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC14768.0Standard non polar33892256
Difelikefalin,3TMS,isomer #11CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC18459.0Standard polar33892256
Difelikefalin,3TMS,isomer #12CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C5267.3Semi standard non polar33892256
Difelikefalin,3TMS,isomer #12CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C4702.1Standard non polar33892256
Difelikefalin,3TMS,isomer #12CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C8236.1Standard polar33892256
Difelikefalin,3TMS,isomer #13CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC15276.1Semi standard non polar33892256
Difelikefalin,3TMS,isomer #13CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC14727.0Standard non polar33892256
Difelikefalin,3TMS,isomer #13CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC18153.3Standard polar33892256
Difelikefalin,3TMS,isomer #14CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC1)[Si](C)(C)C5239.1Semi standard non polar33892256
Difelikefalin,3TMS,isomer #14CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC1)[Si](C)(C)C4684.7Standard non polar33892256
Difelikefalin,3TMS,isomer #14CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC1)[Si](C)(C)C8226.3Standard polar33892256
Difelikefalin,3TMS,isomer #15CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(C(=O)O[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)CC15380.2Semi standard non polar33892256
Difelikefalin,3TMS,isomer #15CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(C(=O)O[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)CC14784.9Standard non polar33892256
Difelikefalin,3TMS,isomer #15CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(C(=O)O[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)CC18365.5Standard polar33892256
Difelikefalin,3TMS,isomer #16CC(C)C[C@H](C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC1)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C5088.5Semi standard non polar33892256
Difelikefalin,3TMS,isomer #16CC(C)C[C@H](C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC1)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C4593.0Standard non polar33892256
Difelikefalin,3TMS,isomer #16CC(C)C[C@H](C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC1)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C8792.1Standard polar33892256
Difelikefalin,3TMS,isomer #17CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C5094.5Semi standard non polar33892256
Difelikefalin,3TMS,isomer #17CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C4626.4Standard non polar33892256
Difelikefalin,3TMS,isomer #17CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C8729.9Standard polar33892256
Difelikefalin,3TMS,isomer #18CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC1)[Si](C)(C)C5063.3Semi standard non polar33892256
Difelikefalin,3TMS,isomer #18CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC1)[Si](C)(C)C4613.3Standard non polar33892256
Difelikefalin,3TMS,isomer #18CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC1)[Si](C)(C)C8717.1Standard polar33892256
Difelikefalin,3TMS,isomer #19CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC15643.9Semi standard non polar33892256
Difelikefalin,3TMS,isomer #19CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC14992.9Standard non polar33892256
Difelikefalin,3TMS,isomer #19CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC17431.6Standard polar33892256
Difelikefalin,3TMS,isomer #2CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC15436.1Semi standard non polar33892256
Difelikefalin,3TMS,isomer #2CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC14813.8Standard non polar33892256
Difelikefalin,3TMS,isomer #2CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC17695.4Standard polar33892256
Difelikefalin,3TMS,isomer #20CC(C)C[C@H](C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C5422.4Semi standard non polar33892256
Difelikefalin,3TMS,isomer #20CC(C)C[C@H](C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C4860.9Standard non polar33892256
Difelikefalin,3TMS,isomer #20CC(C)C[C@H](C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C7991.3Standard polar33892256
Difelikefalin,3TMS,isomer #21CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC15431.2Semi standard non polar33892256
Difelikefalin,3TMS,isomer #21CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC14872.9Standard non polar33892256
Difelikefalin,3TMS,isomer #21CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC17991.1Standard polar33892256
Difelikefalin,3TMS,isomer #22CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC15571.3Semi standard non polar33892256
Difelikefalin,3TMS,isomer #22CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC14931.7Standard non polar33892256
Difelikefalin,3TMS,isomer #22CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC18059.2Standard polar33892256
Difelikefalin,3TMS,isomer #23CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N([C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C5393.6Semi standard non polar33892256
Difelikefalin,3TMS,isomer #23CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N([C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C4836.2Standard non polar33892256
Difelikefalin,3TMS,isomer #23CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N([C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C7984.1Standard polar33892256
Difelikefalin,3TMS,isomer #24CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC15608.1Semi standard non polar33892256
Difelikefalin,3TMS,isomer #24CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC14910.7Standard non polar33892256
Difelikefalin,3TMS,isomer #24CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC18103.3Standard polar33892256
Difelikefalin,3TMS,isomer #25CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C5401.7Semi standard non polar33892256
Difelikefalin,3TMS,isomer #25CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C4892.2Standard non polar33892256
Difelikefalin,3TMS,isomer #25CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C7803.0Standard polar33892256
Difelikefalin,3TMS,isomer #26CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC15410.4Semi standard non polar33892256
Difelikefalin,3TMS,isomer #26CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC14913.4Standard non polar33892256
Difelikefalin,3TMS,isomer #26CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC17802.8Standard polar33892256
Difelikefalin,3TMS,isomer #27CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC15518.9Semi standard non polar33892256
Difelikefalin,3TMS,isomer #27CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC14980.0Standard non polar33892256
Difelikefalin,3TMS,isomer #27CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC17873.5Standard polar33892256
Difelikefalin,3TMS,isomer #28CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC1)[Si](C)(C)C5355.4Semi standard non polar33892256
Difelikefalin,3TMS,isomer #28CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC1)[Si](C)(C)C4873.5Standard non polar33892256
Difelikefalin,3TMS,isomer #28CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC1)[Si](C)(C)C7794.4Standard polar33892256
Difelikefalin,3TMS,isomer #29CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(C(=O)O)(N([Si](C)(C)C)[Si](C)(C)C)CC15515.6Semi standard non polar33892256
Difelikefalin,3TMS,isomer #29CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(C(=O)O)(N([Si](C)(C)C)[Si](C)(C)C)CC14944.3Standard non polar33892256
Difelikefalin,3TMS,isomer #29CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(C(=O)O)(N([Si](C)(C)C)[Si](C)(C)C)CC17928.8Standard polar33892256
Difelikefalin,3TMS,isomer #3CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C5236.5Semi standard non polar33892256
Difelikefalin,3TMS,isomer #3CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C4676.0Standard non polar33892256
Difelikefalin,3TMS,isomer #3CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C8328.2Standard polar33892256
Difelikefalin,3TMS,isomer #30CC(C)C[C@H](C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C5179.1Semi standard non polar33892256
Difelikefalin,3TMS,isomer #30CC(C)C[C@H](C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C4761.6Standard non polar33892256
Difelikefalin,3TMS,isomer #30CC(C)C[C@H](C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C8419.7Standard polar33892256
Difelikefalin,3TMS,isomer #31CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C5194.9Semi standard non polar33892256
Difelikefalin,3TMS,isomer #31CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4798.8Standard non polar33892256
Difelikefalin,3TMS,isomer #31CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C8421.4Standard polar33892256
Difelikefalin,3TMS,isomer #32CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C5347.9Semi standard non polar33892256
Difelikefalin,3TMS,isomer #32CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4880.2Standard non polar33892256
Difelikefalin,3TMS,isomer #32CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C8466.1Standard polar33892256
Difelikefalin,3TMS,isomer #33CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC15388.2Semi standard non polar33892256
Difelikefalin,3TMS,isomer #33CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC14885.1Standard non polar33892256
Difelikefalin,3TMS,isomer #33CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC18472.2Standard polar33892256
Difelikefalin,3TMS,isomer #34CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C5152.0Semi standard non polar33892256
Difelikefalin,3TMS,isomer #34CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C4780.4Standard non polar33892256
Difelikefalin,3TMS,isomer #34CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C8412.9Standard polar33892256
Difelikefalin,3TMS,isomer #35CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C5333.3Semi standard non polar33892256
Difelikefalin,3TMS,isomer #35CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C4857.2Standard non polar33892256
Difelikefalin,3TMS,isomer #35CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C8468.1Standard polar33892256
Difelikefalin,3TMS,isomer #36CC(C)C[C@H](C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C5459.3Semi standard non polar33892256
Difelikefalin,3TMS,isomer #36CC(C)C[C@H](C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C4903.2Standard non polar33892256
Difelikefalin,3TMS,isomer #36CC(C)C[C@H](C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C7893.4Standard polar33892256
Difelikefalin,3TMS,isomer #37CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC15471.2Semi standard non polar33892256
Difelikefalin,3TMS,isomer #37CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC14924.5Standard non polar33892256
Difelikefalin,3TMS,isomer #37CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC17787.2Standard polar33892256
Difelikefalin,3TMS,isomer #38CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N([C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC1)[Si](C)(C)C5431.1Semi standard non polar33892256
Difelikefalin,3TMS,isomer #38CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N([C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC1)[Si](C)(C)C4884.9Standard non polar33892256
Difelikefalin,3TMS,isomer #38CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N([C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC1)[Si](C)(C)C7877.1Standard polar33892256
Difelikefalin,3TMS,isomer #39CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC15633.1Semi standard non polar33892256
Difelikefalin,3TMS,isomer #39CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC14952.0Standard non polar33892256
Difelikefalin,3TMS,isomer #39CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC18000.9Standard polar33892256
Difelikefalin,3TMS,isomer #4CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC15236.4Semi standard non polar33892256
Difelikefalin,3TMS,isomer #4CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC14696.6Standard non polar33892256
Difelikefalin,3TMS,isomer #4CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC18328.8Standard polar33892256
Difelikefalin,3TMS,isomer #40CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(C(=O)O)(N([Si](C)(C)C)[Si](C)(C)C)CC15605.1Semi standard non polar33892256
Difelikefalin,3TMS,isomer #40CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(C(=O)O)(N([Si](C)(C)C)[Si](C)(C)C)CC14947.7Standard non polar33892256
Difelikefalin,3TMS,isomer #40CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(C(=O)O)(N([Si](C)(C)C)[Si](C)(C)C)CC18010.1Standard polar33892256
Difelikefalin,3TMS,isomer #41CC(C)C[C@H](C(=O)N([C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C5260.5Semi standard non polar33892256
Difelikefalin,3TMS,isomer #41CC(C)C[C@H](C(=O)N([C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C4776.9Standard non polar33892256
Difelikefalin,3TMS,isomer #41CC(C)C[C@H](C(=O)N([C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C8467.3Standard polar33892256
Difelikefalin,3TMS,isomer #42CC(C)C[C@H](C(=O)N[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C5480.5Semi standard non polar33892256
Difelikefalin,3TMS,isomer #42CC(C)C[C@H](C(=O)N[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C4869.1Standard non polar33892256
Difelikefalin,3TMS,isomer #42CC(C)C[C@H](C(=O)N[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C8558.3Standard polar33892256
Difelikefalin,3TMS,isomer #43CC(C)C[C@H](C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C5265.3Semi standard non polar33892256
Difelikefalin,3TMS,isomer #43CC(C)C[C@H](C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C4811.3Standard non polar33892256
Difelikefalin,3TMS,isomer #43CC(C)C[C@H](C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C8397.3Standard polar33892256
Difelikefalin,3TMS,isomer #44CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N([C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C5241.2Semi standard non polar33892256
Difelikefalin,3TMS,isomer #44CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N([C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C4793.5Standard non polar33892256
Difelikefalin,3TMS,isomer #44CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N([C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C8379.4Standard polar33892256
Difelikefalin,3TMS,isomer #45CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC15500.7Semi standard non polar33892256
Difelikefalin,3TMS,isomer #45CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC14886.5Standard non polar33892256
Difelikefalin,3TMS,isomer #45CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC18477.9Standard polar33892256
Difelikefalin,3TMS,isomer #46CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N([C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C5452.0Semi standard non polar33892256
Difelikefalin,3TMS,isomer #46CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N([C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C4849.6Standard non polar33892256
Difelikefalin,3TMS,isomer #46CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N([C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C8549.4Standard polar33892256
Difelikefalin,3TMS,isomer #47CC(C)C[C@H](C(=O)N([C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC1)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C5224.3Semi standard non polar33892256
Difelikefalin,3TMS,isomer #47CC(C)C[C@H](C(=O)N([C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC1)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C4790.9Standard non polar33892256
Difelikefalin,3TMS,isomer #47CC(C)C[C@H](C(=O)N([C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC1)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C8304.7Standard polar33892256
Difelikefalin,3TMS,isomer #48CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(C(=O)O)(N([Si](C)(C)C)[Si](C)(C)C)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C5397.1Semi standard non polar33892256
Difelikefalin,3TMS,isomer #48CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(C(=O)O)(N([Si](C)(C)C)[Si](C)(C)C)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C4882.3Standard non polar33892256
Difelikefalin,3TMS,isomer #48CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(C(=O)O)(N([Si](C)(C)C)[Si](C)(C)C)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C8422.8Standard polar33892256
Difelikefalin,3TMS,isomer #49CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C5241.1Semi standard non polar33892256
Difelikefalin,3TMS,isomer #49CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C4827.9Standard non polar33892256
Difelikefalin,3TMS,isomer #49CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C8234.2Standard polar33892256
Difelikefalin,3TMS,isomer #5CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC15381.1Semi standard non polar33892256
Difelikefalin,3TMS,isomer #5CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC14773.3Standard non polar33892256
Difelikefalin,3TMS,isomer #5CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC18380.7Standard polar33892256
Difelikefalin,3TMS,isomer #50CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC1)[Si](C)(C)C5202.1Semi standard non polar33892256
Difelikefalin,3TMS,isomer #50CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC1)[Si](C)(C)C4814.5Standard non polar33892256
Difelikefalin,3TMS,isomer #50CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O)CC1)[Si](C)(C)C8214.9Standard polar33892256
Difelikefalin,3TMS,isomer #51CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(C(=O)O)(N([Si](C)(C)C)[Si](C)(C)C)CC15402.6Semi standard non polar33892256
Difelikefalin,3TMS,isomer #51CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(C(=O)O)(N([Si](C)(C)C)[Si](C)(C)C)CC14897.8Standard non polar33892256
Difelikefalin,3TMS,isomer #51CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N[C@H](CCCCN)C(=O)N1CCC(C(=O)O)(N([Si](C)(C)C)[Si](C)(C)C)CC18340.2Standard polar33892256
Difelikefalin,3TMS,isomer #52CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N([C@H](CCCCN)C(=O)N1CCC(C(=O)O)(N([Si](C)(C)C)[Si](C)(C)C)CC1)[Si](C)(C)C5367.9Semi standard non polar33892256
Difelikefalin,3TMS,isomer #52CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N([C@H](CCCCN)C(=O)N1CCC(C(=O)O)(N([Si](C)(C)C)[Si](C)(C)C)CC1)[Si](C)(C)C4866.6Standard non polar33892256
Difelikefalin,3TMS,isomer #52CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N([C@H](CCCCN)C(=O)N1CCC(C(=O)O)(N([Si](C)(C)C)[Si](C)(C)C)CC1)[Si](C)(C)C8413.0Standard polar33892256
Difelikefalin,3TMS,isomer #53CC(C)C[C@H](C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C5074.1Semi standard non polar33892256
Difelikefalin,3TMS,isomer #53CC(C)C[C@H](C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C4721.8Standard non polar33892256
Difelikefalin,3TMS,isomer #53CC(C)C[C@H](C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C8811.8Standard polar33892256
Difelikefalin,3TMS,isomer #6CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC1)[Si](C)(C)C5193.2Semi standard non polar33892256
Difelikefalin,3TMS,isomer #6CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC1)[Si](C)(C)C4655.4Standard non polar33892256
Difelikefalin,3TMS,isomer #6CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)N([C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC1)[Si](C)(C)C8327.5Standard polar33892256
Difelikefalin,3TMS,isomer #7CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC15510.7Semi standard non polar33892256
Difelikefalin,3TMS,isomer #7CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC14820.9Standard non polar33892256
Difelikefalin,3TMS,isomer #7CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N[Si](C)(C)C)(C(=O)O[Si](C)(C)C)CC17781.9Standard polar33892256
Difelikefalin,3TMS,isomer #8CC(C)C[C@H](C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C5302.8Semi standard non polar33892256
Difelikefalin,3TMS,isomer #8CC(C)C[C@H](C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C4684.5Standard non polar33892256
Difelikefalin,3TMS,isomer #8CC(C)C[C@H](C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC1)N(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C8373.1Standard polar33892256
Difelikefalin,3TMS,isomer #9CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC15314.2Semi standard non polar33892256
Difelikefalin,3TMS,isomer #9CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC14703.4Standard non polar33892256
Difelikefalin,3TMS,isomer #9CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)N(C(=O)[C@H](N)CC1=CC=CC=C1)[Si](C)(C)C)C(=O)N[C@H](CCCCN[Si](C)(C)C)C(=O)N1CCC(N)(C(=O)O[Si](C)(C)C)CC18291.6Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difelikefalin 10V, Positive-QTOFsplash10-0089-1332019000-94c909eebac571b254b12017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difelikefalin 20V, Positive-QTOFsplash10-00di-3973111000-3b6944f1c1badb73edc32017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difelikefalin 40V, Positive-QTOFsplash10-00di-5930000000-77b2d4c0534a64cb484c2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difelikefalin 10V, Negative-QTOFsplash10-004i-0121139000-ac584eac8c5c62842ace2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difelikefalin 20V, Negative-QTOFsplash10-03kc-1853297000-fd96f0ec1f6993473ed52017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difelikefalin 40V, Negative-QTOFsplash10-01ox-4931010000-c2d25c40934168e917242017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difelikefalin 10V, Positive-QTOFsplash10-001i-0320109000-4b998de41e355afa5dc42021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difelikefalin 20V, Positive-QTOFsplash10-007p-7942007000-c7b7c054eef4e1686a482021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difelikefalin 40V, Positive-QTOFsplash10-05i3-6900000000-6a3b77079f2e69a63a4e2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difelikefalin 10V, Negative-QTOFsplash10-004i-0200009000-1d5bf6b330b7e4b369062021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difelikefalin 20V, Negative-QTOFsplash10-002f-8953356000-33332126b5e110cf80a52021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Difelikefalin 40V, Negative-QTOFsplash10-03dl-2911000000-1f3bfd5845ad6bb22ec52021-10-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB11938
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID44208824
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24794466
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available