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Showing metabocard for 4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid (HMDB0244531)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:41:05 UTC
Update Date2021-09-26 22:52:19 UTC
HMDB IDHMDB0244531
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid
Description4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring subsituted at the 3-position by an ethanamine. Based on a literature review very few articles have been published on 4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-[[(1r)-2-[[(2r)-2-(2-adamantyloxycarbonylamino)-3-(1h-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244531 (4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid)


  Mrv1533004241520252D          

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M  END
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3D MOL for HMDB0244531 (4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid)

HMDB0244531
     RDKit          3D
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylp...
 87 92  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0244531 (4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid)


  Mrv1533004241520252D          

 45 50  0  0  0  0            999 V2000
   -2.4286   -1.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3478   -0.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6946   -3.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5556   -4.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8691   -2.9391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 40 41  1  0  0  0  0
 44 45  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244531

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC1=CNC2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)CCC(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H42N4O6/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)

> <INCHI_KEY>
FVQSSYMRZKLFDR-UHFFFAOYSA-N

> <FORMULA>
C35H42N4O6

> <MOLECULAR_WEIGHT>
614.743

> <EXACT_MASS>
614.310435088

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
65.83406256163097

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[2-(2-{[(adamantan-2-yloxy)carbonyl]amino}-2-[(1H-indol-3-yl)methyl]propanamido)-1-phenylethyl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
4.270782423333332

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.241085935745588

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.179470124296902

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9564129499821

> <JCHEM_POLAR_SURFACE_AREA>
149.62

> <JCHEM_REFRACTIVITY>
166.72230000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[2-(2-{[(adamantan-2-yloxy)carbonyl]amino}-2-(1H-indol-3-ylmethyl)propanamido)-1-phenylethyl]carbamoyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0244531 (4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid)

HMDB0244531
     RDKit          3D
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylp...
 87 92  0  0  0  0  0  0  0  0999 V2000
   -1.6360    2.6178   -0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677    1.7167    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    2.6461    1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126    3.9490    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3975    4.3031    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    5.5693   -0.2396 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610    6.0582   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    7.3058   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215    7.5431    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4735   -0.9059    0.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8 53  1  0
  9 54  1  0
 10 55  1  0
 11 56  1  0
 13 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 35 78  1  0
 35 79  1  0
 36 80  1  0
 36 81  1  0
 39 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  0
 44 86  1  0
 45 87  1  0
M  END
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PDB for HMDB0244531 (4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -4.533  -3.575   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.967  -5.053   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.445  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.808  -3.123   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.233  -2.538   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -8.116  -1.002   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -6.619  -0.639   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.888   0.717   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.349   0.761   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.541  -0.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.272  -1.905   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.811  -1.949   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.400  -6.531   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.897  -6.894   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -4.337  -7.645   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -4.770  -9.123   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.267  -9.486   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.700 -10.964   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.637 -12.078   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.070 -13.556   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.567 -13.920   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.630 -12.805   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.197 -11.328   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -7.330  -8.372   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -8.826  -8.736   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.260 -10.213   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -9.890  -7.622   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -11.386  -7.985   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.449  -6.871   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -13.946  -7.235   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -12.016  -5.393   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      -3.489  -5.486   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -2.375  -4.423   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.738  -2.927   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.897  -4.857   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.217  -3.793   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.590  -3.096   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.590  -1.701   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.429  -0.225   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.802  -0.923   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.802  -2.318   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.963  -3.793   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.429  -3.016   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.056  -2.318   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.056  -0.923   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13   32                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7    4                                                  
CONECT   13    2   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   17   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    2   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41   37                                                       
CONECT   43   41   44                                                       
CONECT   44   43   36   45                                                  
CONECT   45   44   39                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END
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3D PDB for HMDB0244531 (4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid)

COMPND    HMDB0244531
HETATM    1  C1  UNL     1      -1.636   2.618  -0.592  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.668   1.717   0.263  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.277   2.646   1.347  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.213   3.949   0.806  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.398   4.303   0.259  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.380   5.569  -0.240  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.161   6.058  -0.004  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.412   7.306  -0.283  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.722   7.543   0.102  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.456   6.568   0.743  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.904   5.348   1.017  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.597   5.124   0.635  1.00  0.00           C  
HETATM   13  N2  UNL     1      -1.638   0.695   0.637  1.00  0.00           N  
HETATM   14  C12 UNL     1      -2.640   0.164  -0.143  1.00  0.00           C  
HETATM   15  O1  UNL     1      -2.986   0.459  -1.313  1.00  0.00           O  
HETATM   16  O2  UNL     1      -3.474  -0.906   0.384  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.549  -1.411  -0.324  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.401  -2.719  -1.053  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.221  -3.877  -0.169  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.402  -4.008   0.757  1.00  0.00           C  
HETATM   21  C17 UNL     1      -6.682  -4.275  -0.034  1.00  0.00           C  
HETATM   22  C18 UNL     1      -6.896  -3.045  -0.889  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.719  -2.889  -1.797  1.00  0.00           C  
HETATM   24  C20 UNL     1      -7.031  -1.799  -0.047  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.707  -1.558   0.612  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.482  -2.751   1.570  1.00  0.00           C  
HETATM   27  C23 UNL     1       0.409   1.127  -0.566  1.00  0.00           C  
HETATM   28  O3  UNL     1       0.126   0.680  -1.649  1.00  0.00           O  
HETATM   29  N3  UNL     1       1.705   1.128   0.041  1.00  0.00           N  
HETATM   30  C24 UNL     1       2.948   1.092   0.542  1.00  0.00           C  
HETATM   31  C25 UNL     1       3.609  -0.277   0.550  1.00  0.00           C  
HETATM   32  N4  UNL     1       4.926  -0.272   1.172  1.00  0.00           N  
HETATM   33  C26 UNL     1       5.514  -1.603   1.297  1.00  0.00           C  
HETATM   34  O4  UNL     1       4.884  -2.600   0.905  1.00  0.00           O  
HETATM   35  C27 UNL     1       6.852  -1.827   1.872  1.00  0.00           C  
HETATM   36  C28 UNL     1       7.324  -3.190   1.361  1.00  0.00           C  
HETATM   37  C29 UNL     1       8.673  -3.548   1.799  1.00  0.00           C  
HETATM   38  O5  UNL     1       9.238  -2.780   2.693  1.00  0.00           O  
HETATM   39  O6  UNL     1       9.399  -4.625   1.356  1.00  0.00           O  
HETATM   40  C30 UNL     1       4.045  -0.513  -0.935  1.00  0.00           C  
HETATM   41  C31 UNL     1       4.934   0.361  -1.477  1.00  0.00           C  
HETATM   42  C32 UNL     1       5.412   0.101  -2.783  1.00  0.00           C  
HETATM   43  C33 UNL     1       4.986  -1.020  -3.481  1.00  0.00           C  
HETATM   44  C34 UNL     1       4.085  -1.875  -2.888  1.00  0.00           C  
HETATM   45  C35 UNL     1       3.614  -1.614  -1.610  1.00  0.00           C  
HETATM   46  H1  UNL     1      -1.018   3.505  -0.868  1.00  0.00           H  
HETATM   47  H2  UNL     1      -1.791   2.117  -1.605  1.00  0.00           H  
HETATM   48  H3  UNL     1      -2.511   2.839  -0.038  1.00  0.00           H  
HETATM   49  H4  UNL     1      -1.248   2.909   1.893  1.00  0.00           H  
HETATM   50  H5  UNL     1       0.386   2.225   2.106  1.00  0.00           H  
HETATM   51  H6  UNL     1       2.296   3.711   0.186  1.00  0.00           H  
HETATM   52  H7  UNL     1       2.161   6.052  -0.719  1.00  0.00           H  
HETATM   53  H8  UNL     1       0.175   8.046  -0.797  1.00  0.00           H  
HETATM   54  H9  UNL     1      -2.135   8.516  -0.145  1.00  0.00           H  
HETATM   55  H10 UNL     1      -3.474   6.832   1.011  1.00  0.00           H  
HETATM   56  H11 UNL     1      -2.458   4.577   1.550  1.00  0.00           H  
HETATM   57  H12 UNL     1      -1.538   0.320   1.660  1.00  0.00           H  
HETATM   58  H13 UNL     1      -4.844  -0.682  -1.156  1.00  0.00           H  
HETATM   59  H14 UNL     1      -3.629  -2.715  -1.824  1.00  0.00           H  
HETATM   60  H15 UNL     1      -3.335  -3.752   0.444  1.00  0.00           H  
HETATM   61  H16 UNL     1      -4.049  -4.793  -0.800  1.00  0.00           H  
HETATM   62  H17 UNL     1      -5.272  -4.880   1.459  1.00  0.00           H  
HETATM   63  H18 UNL     1      -6.483  -5.132  -0.714  1.00  0.00           H  
HETATM   64  H19 UNL     1      -7.474  -4.476   0.697  1.00  0.00           H  
HETATM   65  H20 UNL     1      -7.788  -3.196  -1.525  1.00  0.00           H  
HETATM   66  H21 UNL     1      -5.918  -1.957  -2.414  1.00  0.00           H  
HETATM   67  H22 UNL     1      -5.712  -3.716  -2.530  1.00  0.00           H  
HETATM   68  H23 UNL     1      -7.410  -0.989  -0.657  1.00  0.00           H  
HETATM   69  H24 UNL     1      -7.719  -2.082   0.792  1.00  0.00           H  
HETATM   70  H25 UNL     1      -5.773  -0.647   1.257  1.00  0.00           H  
HETATM   71  H26 UNL     1      -6.365  -2.791   2.205  1.00  0.00           H  
HETATM   72  H27 UNL     1      -4.525  -2.611   2.115  1.00  0.00           H  
HETATM   73  H28 UNL     1       2.205   0.557  -1.110  1.00  0.00           H  
HETATM   74  H29 UNL     1       2.984   1.371   1.687  1.00  0.00           H  
HETATM   75  H30 UNL     1       3.720   1.784   0.069  1.00  0.00           H  
HETATM   76  H31 UNL     1       2.977  -1.121   0.732  1.00  0.00           H  
HETATM   77  H32 UNL     1       5.451   0.515   1.505  1.00  0.00           H  
HETATM   78  H33 UNL     1       6.774  -1.950   3.001  1.00  0.00           H  
HETATM   79  H34 UNL     1       7.584  -1.050   1.665  1.00  0.00           H  
HETATM   80  H35 UNL     1       6.544  -3.907   1.795  1.00  0.00           H  
HETATM   81  H36 UNL     1       7.234  -3.200   0.236  1.00  0.00           H  
HETATM   82  H37 UNL     1       9.231  -5.552   1.706  1.00  0.00           H  
HETATM   83  H38 UNL     1       5.299   1.248  -0.968  1.00  0.00           H  
HETATM   84  H39 UNL     1       6.116   0.798  -3.237  1.00  0.00           H  
HETATM   85  H40 UNL     1       5.332  -1.251  -4.491  1.00  0.00           H  
HETATM   86  H41 UNL     1       3.760  -2.759  -3.434  1.00  0.00           H  
HETATM   87  H42 UNL     1       2.908  -2.285  -1.122  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   13   27
CONECT    3    4   49   50
CONECT    4    5    5   12
CONECT    5    6   51
CONECT    6    7   52
CONECT    7    8    8   12
CONECT    8    9   53
CONECT    9   10   10   54
CONECT   10   11   55
CONECT   11   12   12   56
CONECT   13   14   57
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   25   58
CONECT   18   19   23   59
CONECT   19   20   60   61
CONECT   20   21   26   62
CONECT   21   22   63   64
CONECT   22   23   24   65
CONECT   23   66   67
CONECT   24   25   68   69
CONECT   25   26   70
CONECT   26   71   72
CONECT   27   28   28   29
CONECT   29   30   73
CONECT   30   31   74   75
CONECT   31   32   40   76
CONECT   32   33   77
CONECT   33   34   34   35
CONECT   35   36   78   79
CONECT   36   37   80   81
CONECT   37   38   38   39
CONECT   39   82
CONECT   40   41   41   45
CONECT   41   42   83
CONECT   42   43   43   84
CONECT   43   44   85
CONECT   44   45   45   86
CONECT   45   87
END
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SMILES for HMDB0244531 (4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid)

CC(CC1=CNC2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)CCC(O)=O)C1=CC=CC=C1
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INCHI for HMDB0244531 (4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid)

InChI=1S/C35H42N4O6/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoateGenerator
3-({2-[(2-{[(adamantan-2-yloxy)(hydroxy)methylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)-2-methylpropylidene)amino]-1-phenylethyl}-C-hydroxycarbonimidoyl)propanoateHMDB
Chemical FormulaC35H42N4O6
Average Molecular Weight614.743
Monoisotopic Molecular Weight614.310435088
IUPAC Name3-{[2-(2-{[(adamantan-2-yloxy)carbonyl]amino}-2-[(1H-indol-3-yl)methyl]propanamido)-1-phenylethyl]carbamoyl}propanoic acid
Traditional Name3-{[2-(2-{[(adamantan-2-yloxy)carbonyl]amino}-2-(1H-indol-3-ylmethyl)propanamido)-1-phenylethyl]carbamoyl}propanoic acid
CAS Registry NumberNot Available
SMILES
CC(CC1=CNC2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)CCC(O)=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C35H42N4O6/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)
InChI KeyFVQSSYMRZKLFDR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring subsituted at the 3-position by an ethanamine.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassTryptamines and derivatives
Direct ParentTryptamines and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid amide
  • Triptan
  • Alpha-amino acid or derivatives
  • 3-alkylindole
  • Indole
  • Monocyclic benzene moiety
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Carbamic acid ester
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot 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
logP3.97ALOGPS
logP4.27ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)4.18ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area149.62 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity166.72 m³·mol⁻¹ChemAxon
Polarizability65.83 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-260.62530932474
DeepCCS[M+Na]+235.21630932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202216.9649 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.23 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3276.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid206.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid254.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid169.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid513.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid667.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid587.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)117.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1384.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid680.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1862.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid460.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid433.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate161.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA90.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water19.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acidCC(CC1=CNC2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)CCC(O)=O)C1=CC=CC=C15207.9Standard polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acidCC(CC1=CNC2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)CCC(O)=O)C1=CC=CC=C13397.2Standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acidCC(CC1=CNC2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)CCC(O)=O)C1=CC=CC=C15276.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TMS,isomer #1CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)CCC(=O)O[Si](C)(C)C)C1=CC=CC=C15025.8Semi standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TMS,isomer #1CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)CCC(=O)O[Si](C)(C)C)C1=CC=CC=C14391.5Standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TMS,isomer #1CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)CCC(=O)O[Si](C)(C)C)C1=CC=CC=C16139.3Standard polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TMS,isomer #10CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(C1=CC=CC=C1)N(C(=O)CCC(=O)O)[Si](C)(C)C)[Si](C)(C)C4986.3Semi standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TMS,isomer #10CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(C1=CC=CC=C1)N(C(=O)CCC(=O)O)[Si](C)(C)C)[Si](C)(C)C4452.0Standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TMS,isomer #10CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(C1=CC=CC=C1)N(C(=O)CCC(=O)O)[Si](C)(C)C)[Si](C)(C)C6214.1Standard polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TMS,isomer #2CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)NCC(NC(=O)CCC(=O)O[Si](C)(C)C)C1=CC=CC=C1)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C4989.8Semi standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TMS,isomer #2CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)NCC(NC(=O)CCC(=O)O[Si](C)(C)C)C1=CC=CC=C1)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C4495.0Standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TMS,isomer #2CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)NCC(NC(=O)CCC(=O)O[Si](C)(C)C)C1=CC=CC=C1)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C6189.5Standard polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TMS,isomer #3CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(NC(=O)CCC(=O)O[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C5012.3Semi standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TMS,isomer #3CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(NC(=O)CCC(=O)O[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C4425.0Standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TMS,isomer #3CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(NC(=O)CCC(=O)O[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C6104.8Standard polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TMS,isomer #4CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(C1=CC=CC=C1)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C4949.4Semi standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TMS,isomer #4CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(C1=CC=CC=C1)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C4403.4Standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TMS,isomer #4CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(C1=CC=CC=C1)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C6204.3Standard polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TMS,isomer #5CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(C(=O)NCC(NC(=O)CCC(=O)O)C1=CC=CC=C1)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C5061.4Semi standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TMS,isomer #5CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(C(=O)NCC(NC(=O)CCC(=O)O)C1=CC=CC=C1)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C4494.6Standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TMS,isomer #5CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(C(=O)NCC(NC(=O)CCC(=O)O)C1=CC=CC=C1)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C6235.0Standard polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TMS,isomer #6CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(NC(=O)CCC(=O)O)C1=CC=CC=C1)[Si](C)(C)C5081.1Semi standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TMS,isomer #6CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(NC(=O)CCC(=O)O)C1=CC=CC=C1)[Si](C)(C)C4416.9Standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TMS,isomer #6CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(NC(=O)CCC(=O)O)C1=CC=CC=C1)[Si](C)(C)C6147.8Standard polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TMS,isomer #7CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(C1=CC=CC=C1)N(C(=O)CCC(=O)O)[Si](C)(C)C5028.0Semi standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TMS,isomer #7CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(C1=CC=CC=C1)N(C(=O)CCC(=O)O)[Si](C)(C)C4402.0Standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TMS,isomer #7CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(C1=CC=CC=C1)N(C(=O)CCC(=O)O)[Si](C)(C)C6246.9Standard polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TMS,isomer #8CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)N(CC(NC(=O)CCC(=O)O)C1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C5015.8Semi standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TMS,isomer #8CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)N(CC(NC(=O)CCC(=O)O)C1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C4520.1Standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TMS,isomer #8CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)N(CC(NC(=O)CCC(=O)O)C1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C6219.6Standard polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TMS,isomer #9CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)NCC(C1=CC=CC=C1)N(C(=O)CCC(=O)O)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C5000.6Semi standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TMS,isomer #9CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)NCC(C1=CC=CC=C1)N(C(=O)CCC(=O)O)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C4503.3Standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TMS,isomer #9CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)NCC(C1=CC=CC=C1)N(C(=O)CCC(=O)O)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C6305.4Standard polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,3TMS,isomer #1CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(C(=O)NCC(NC(=O)CCC(=O)O[Si](C)(C)C)C1=CC=CC=C1)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C4931.4Semi standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,3TMS,isomer #1CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(C(=O)NCC(NC(=O)CCC(=O)O[Si](C)(C)C)C1=CC=CC=C1)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C4495.0Standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,3TMS,isomer #1CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(C(=O)NCC(NC(=O)CCC(=O)O[Si](C)(C)C)C1=CC=CC=C1)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C5912.6Standard polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,3TMS,isomer #10CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)N(CC(C1=CC=CC=C1)N(C(=O)CCC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C4918.2Semi standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,3TMS,isomer #10CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)N(CC(C1=CC=CC=C1)N(C(=O)CCC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C4550.3Standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,3TMS,isomer #10CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)N(CC(C1=CC=CC=C1)N(C(=O)CCC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C5979.2Standard polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,3TMS,isomer #2CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(NC(=O)CCC(=O)O[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C4946.5Semi standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,3TMS,isomer #2CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(NC(=O)CCC(=O)O[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C4395.5Standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,3TMS,isomer #2CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(NC(=O)CCC(=O)O[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C5838.0Standard polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,3TMS,isomer #3CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(C1=CC=CC=C1)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C4888.1Semi standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,3TMS,isomer #3CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(C1=CC=CC=C1)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C4382.6Standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,3TMS,isomer #3CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(C1=CC=CC=C1)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C5922.6Standard polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,3TMS,isomer #4CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)N(CC(NC(=O)CCC(=O)O[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C4913.8Semi standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,3TMS,isomer #4CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)N(CC(NC(=O)CCC(=O)O[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C4521.2Standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,3TMS,isomer #4CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)N(CC(NC(=O)CCC(=O)O[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C5867.0Standard polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,3TMS,isomer #5CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)NCC(C1=CC=CC=C1)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C4884.6Semi standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,3TMS,isomer #5CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)NCC(C1=CC=CC=C1)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C4509.8Standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,3TMS,isomer #5CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)NCC(C1=CC=CC=C1)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C5942.2Standard polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,3TMS,isomer #6CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(C1=CC=CC=C1)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4882.9Semi standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,3TMS,isomer #6CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(C1=CC=CC=C1)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4429.6Standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,3TMS,isomer #6CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(C1=CC=CC=C1)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C5864.3Standard polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,3TMS,isomer #7CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(C(=O)N(CC(NC(=O)CCC(=O)O)C1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C4965.9Semi standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,3TMS,isomer #7CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(C(=O)N(CC(NC(=O)CCC(=O)O)C1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C4520.8Standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,3TMS,isomer #7CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(C(=O)N(CC(NC(=O)CCC(=O)O)C1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C5949.2Standard polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,3TMS,isomer #8CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(C(=O)NCC(C1=CC=CC=C1)N(C(=O)CCC(=O)O)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C4933.0Semi standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,3TMS,isomer #8CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(C(=O)NCC(C1=CC=CC=C1)N(C(=O)CCC(=O)O)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C4512.7Standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,3TMS,isomer #8CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(C(=O)NCC(C1=CC=CC=C1)N(C(=O)CCC(=O)O)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C6026.4Standard polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,3TMS,isomer #9CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(C1=CC=CC=C1)N(C(=O)CCC(=O)O)[Si](C)(C)C)[Si](C)(C)C4922.8Semi standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,3TMS,isomer #9CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(C1=CC=CC=C1)N(C(=O)CCC(=O)O)[Si](C)(C)C)[Si](C)(C)C4431.0Standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,3TMS,isomer #9CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(C1=CC=CC=C1)N(C(=O)CCC(=O)O)[Si](C)(C)C)[Si](C)(C)C5946.0Standard polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TBDMS,isomer #1CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C15416.0Semi standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TBDMS,isomer #1CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C14634.8Standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TBDMS,isomer #1CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C16142.4Standard polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TBDMS,isomer #10CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(C1=CC=CC=C1)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5443.5Semi standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TBDMS,isomer #10CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(C1=CC=CC=C1)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4711.5Standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TBDMS,isomer #10CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(C1=CC=CC=C1)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C6211.1Standard polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TBDMS,isomer #2CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)NCC(NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C(C)(C)C5457.0Semi standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TBDMS,isomer #2CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)NCC(NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C(C)(C)C4761.7Standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TBDMS,isomer #2CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)NCC(NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C(C)(C)C6147.7Standard polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TBDMS,isomer #3CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C5439.6Semi standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TBDMS,isomer #3CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C4675.4Standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TBDMS,isomer #3CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C6110.7Standard polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TBDMS,isomer #4CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(C1=CC=CC=C1)N(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5388.9Semi standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TBDMS,isomer #4CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(C1=CC=CC=C1)N(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4651.9Standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TBDMS,isomer #4CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(C1=CC=CC=C1)N(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C6179.4Standard polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TBDMS,isomer #5CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(C(=O)NCC(NC(=O)CCC(=O)O)C1=CC=CC=C1)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C(C)(C)C5487.8Semi standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TBDMS,isomer #5CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(C(=O)NCC(NC(=O)CCC(=O)O)C1=CC=CC=C1)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C(C)(C)C4755.2Standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TBDMS,isomer #5CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(C(=O)NCC(NC(=O)CCC(=O)O)C1=CC=CC=C1)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C(C)(C)C6205.5Standard polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TBDMS,isomer #6CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(NC(=O)CCC(=O)O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C5471.3Semi standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TBDMS,isomer #6CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(NC(=O)CCC(=O)O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C4661.5Standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TBDMS,isomer #6CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(NC(=O)CCC(=O)O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C6167.5Standard polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TBDMS,isomer #7CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(C1=CC=CC=C1)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C5420.2Semi standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TBDMS,isomer #7CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(C1=CC=CC=C1)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C4641.4Standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TBDMS,isomer #7CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(C1=CC=CC=C1)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C6237.5Standard polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TBDMS,isomer #8CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)N(CC(NC(=O)CCC(=O)O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C(C)(C)C5493.7Semi standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TBDMS,isomer #8CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)N(CC(NC(=O)CCC(=O)O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C(C)(C)C4789.6Standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TBDMS,isomer #8CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)N(CC(NC(=O)CCC(=O)O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C(C)(C)C6197.0Standard polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TBDMS,isomer #9CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)NCC(C1=CC=CC=C1)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C(C)(C)C5472.4Semi standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TBDMS,isomer #9CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)NCC(C1=CC=CC=C1)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C(C)(C)C4772.4Standard non polar33892256
4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid,2TBDMS,isomer #9CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)NCC(C1=CC=CC=C1)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C(C)(C)C6248.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid GC-MS (TBDMS_1_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid 10V, Positive-QTOFsplash10-0gba-0409836000-1228021264fbf53b37912021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid 20V, Positive-QTOFsplash10-000j-0912110000-c5480d9f57a2f8d3c5982021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid 40V, Positive-QTOFsplash10-0019-0901000000-f900edf2e030ea64be392021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid 10V, Negative-QTOFsplash10-03dj-0310069000-7ddd99545542aa52b4232021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid 20V, Negative-QTOFsplash10-0006-4828900000-60137d09ab898c04a2712021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid 40V, Negative-QTOFsplash10-0zfu-8942000000-0d5d49206da470fa0cde2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8092642
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9916995
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]