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Showing metabocard for (S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide (HMDB0260206)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 23:48:01 UTC
Update Date2021-09-26 23:18:11 UTC
HMDB IDHMDB0260206
Secondary Accession NumbersNone
Metabolite Identification
Common Name(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide
Description(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide, also known as 2-[(1-hydroxy-2-{[1-hydroxy-2-(morpholin-4-yl)ethylidene]amino}propylidene)amino]-3-(4-methoxyphenyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]propanimidate, 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 (S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). (s)-3-(4-methoxyphenyl)-n-((s)-1-((r)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((s)-2-(2-morpholinoacetamido)propanamido)propanamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0260206 ((S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide)


  Mrv1652309122101482D          

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M  END
Download

3D MOL for HMDB0260206 ((S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide)

HMDB0260206
     RDKit          3D
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylprop...
 82 85  0  0  0  0  0  0  0  0999 V2000
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M  END
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3D SDF for HMDB0260206 ((S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide)


  Mrv1652309122101482D          

 42 45  0  0  0  0            999 V2000
    9.2109   -6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8991   -4.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3400   -5.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0260206

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(CC2=CC=CC=C2)C(=O)C2(C)CO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H40N4O7/c1-21(32-27(36)19-35-13-15-41-16-14-35)29(38)34-26(18-23-9-11-24(40-3)12-10-23)30(39)33-25(28(37)31(2)20-42-31)17-22-7-5-4-6-8-22/h4-12,21,25-26H,13-20H2,1-3H3,(H,32,36)(H,33,39)(H,34,38)

> <INCHI_KEY>
WQAVPPWWLLVGFK-UHFFFAOYSA-N

> <FORMULA>
C31H40N4O7

> <MOLECULAR_WEIGHT>
580.682

> <EXACT_MASS>
580.289699644

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
61.901392040647494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-methoxyphenyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-{2-[2-(morpholin-4-yl)acetamido]propanamido}propanamide

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.6237780106666653

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.290016023969846

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.818845474746814

> <JCHEM_PKA_STRONGEST_BASIC>
5.040065750248522

> <JCHEM_POLAR_SURFACE_AREA>
138.6

> <JCHEM_REFRACTIVITY>
155.23469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-methoxyphenyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-{2-[2-(morpholin-4-yl)acetamido]propanamido}propanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0260206 ((S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide)

HMDB0260206
     RDKit          3D
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylprop...
 82 85  0  0  0  0  0  0  0  0999 V2000
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 42 82  1  0
M  END
Download

PDB for HMDB0260206 ((S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide)

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      17.194 -13.062   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.485 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.321 -10.542   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      16.612  -9.030   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      14.865 -11.046   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      13.701 -10.038   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.445  -8.689   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.650  -7.371   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.110  -7.401   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.314  -6.082   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.059  -4.734   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.598  -4.704   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.394  -6.023   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.263  -3.415   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.007  -2.067   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.246 -10.542   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.955 -12.054   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      11.082  -9.534   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       9.627 -10.038   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.463  -9.030   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.754  -7.517   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.590  -6.509   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.881  -4.997   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  -4.493   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.500  -5.501   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.209  -7.013   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.500 -12.558   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.881 -12.054   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.686 -13.025   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.124 -13.575   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.131 -10.709   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      18.940 -11.046   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      20.104 -12.054   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      19.813 -13.566   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      21.559 -11.550   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      22.723 -12.558   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      24.178 -12.054   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.343 -13.062   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      25.052 -14.574   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      23.596 -15.079   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.432 -14.070   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15                                                       
CONECT   15   14                                                            
CONECT   16    6   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   19   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31   32                                             
CONECT   30   29   31                                                       
CONECT   31   30   29                                                       
CONECT   32   29                                                            
CONECT   33    2   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END
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3D PDB for HMDB0260206 ((S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide)

COMPND    HMDB0260206
HETATM    1  C1  UNL     1       2.246   7.212  -1.799  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.271   6.875  -0.861  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.503   5.730  -0.911  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.679   4.811  -1.961  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.078   3.671  -2.021  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.017   3.403  -1.067  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.827   2.141  -1.131  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.069   1.131  -0.315  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.275   0.898  -0.804  1.00  0.00           N  
HETATM   10  C8  UNL     1       1.466   1.155  -0.073  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.361   1.608   1.089  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.769   0.869  -0.729  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.908   1.817  -1.913  1.00  0.00           C  
HETATM   14  N2  UNL     1       3.908   1.100   0.113  1.00  0.00           N  
HETATM   15  C11 UNL     1       4.861   0.072   0.286  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.669  -1.020  -0.311  1.00  0.00           O  
HETATM   17  C12 UNL     1       6.063   0.264   1.149  1.00  0.00           C  
HETATM   18  N3  UNL     1       6.881  -0.945   1.161  1.00  0.00           N  
HETATM   19  C13 UNL     1       8.013  -0.677   1.979  1.00  0.00           C  
HETATM   20  C14 UNL     1       8.903  -1.867   2.251  1.00  0.00           C  
HETATM   21  O4  UNL     1       8.147  -3.037   2.401  1.00  0.00           O  
HETATM   22  C15 UNL     1       6.839  -2.729   2.775  1.00  0.00           C  
HETATM   23  C16 UNL     1       6.157  -2.078   1.627  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.837  -0.133  -0.255  1.00  0.00           C  
HETATM   25  O5  UNL     1      -1.274  -1.260  -0.453  1.00  0.00           O  
HETATM   26  N4  UNL     1      -3.218  -0.113   0.022  1.00  0.00           N  
HETATM   27  C18 UNL     1      -3.948  -1.410   0.082  1.00  0.00           C  
HETATM   28  C19 UNL     1      -4.806  -1.318   1.316  1.00  0.00           C  
HETATM   29  C20 UNL     1      -5.610  -2.516   1.521  1.00  0.00           C  
HETATM   30  C21 UNL     1      -5.052  -3.594   2.182  1.00  0.00           C  
HETATM   31  C22 UNL     1      -5.773  -4.747   2.431  1.00  0.00           C  
HETATM   32  C23 UNL     1      -7.106  -4.873   2.023  1.00  0.00           C  
HETATM   33  C24 UNL     1      -7.642  -3.779   1.362  1.00  0.00           C  
HETATM   34  C25 UNL     1      -6.933  -2.628   1.110  1.00  0.00           C  
HETATM   35  C26 UNL     1      -4.710  -1.550  -1.152  1.00  0.00           C  
HETATM   36  O6  UNL     1      -4.916  -0.552  -1.852  1.00  0.00           O  
HETATM   37  C27 UNL     1      -5.273  -2.824  -1.664  1.00  0.00           C  
HETATM   38  C28 UNL     1      -6.488  -2.716  -2.566  1.00  0.00           C  
HETATM   39  C29 UNL     1      -4.281  -3.820  -2.113  1.00  0.00           C  
HETATM   40  O7  UNL     1      -5.107  -4.021  -1.027  1.00  0.00           O  
HETATM   41  C30 UNL     1      -1.217   4.269  -0.034  1.00  0.00           C  
HETATM   42  C31 UNL     1      -0.454   5.421   0.028  1.00  0.00           C  
HETATM   43  H1  UNL     1       2.979   7.885  -1.308  1.00  0.00           H  
HETATM   44  H2  UNL     1       2.844   6.316  -2.092  1.00  0.00           H  
HETATM   45  H3  UNL     1       1.814   7.667  -2.694  1.00  0.00           H  
HETATM   46  H4  UNL     1       1.414   4.997  -2.729  1.00  0.00           H  
HETATM   47  H5  UNL     1       0.102   2.992  -2.867  1.00  0.00           H  
HETATM   48  H6  UNL     1      -1.989   1.868  -2.167  1.00  0.00           H  
HETATM   49  H7  UNL     1      -2.823   2.311  -0.665  1.00  0.00           H  
HETATM   50  H8  UNL     1      -0.981   1.578   0.724  1.00  0.00           H  
HETATM   51  H9  UNL     1       0.346   0.512  -1.763  1.00  0.00           H  
HETATM   52  H10 UNL     1       2.800  -0.159  -1.137  1.00  0.00           H  
HETATM   53  H11 UNL     1       2.830   2.855  -1.560  1.00  0.00           H  
HETATM   54  H12 UNL     1       2.189   1.559  -2.727  1.00  0.00           H  
HETATM   55  H13 UNL     1       3.932   1.677  -2.327  1.00  0.00           H  
HETATM   56  H14 UNL     1       4.003   2.021   0.578  1.00  0.00           H  
HETATM   57  H15 UNL     1       5.813   0.607   2.169  1.00  0.00           H  
HETATM   58  H16 UNL     1       6.686   1.059   0.700  1.00  0.00           H  
HETATM   59  H17 UNL     1       8.627   0.122   1.470  1.00  0.00           H  
HETATM   60  H18 UNL     1       7.714  -0.256   2.957  1.00  0.00           H  
HETATM   61  H19 UNL     1       9.565  -1.659   3.108  1.00  0.00           H  
HETATM   62  H20 UNL     1       9.542  -2.014   1.359  1.00  0.00           H  
HETATM   63  H21 UNL     1       6.792  -2.147   3.716  1.00  0.00           H  
HETATM   64  H22 UNL     1       6.348  -3.703   2.961  1.00  0.00           H  
HETATM   65  H23 UNL     1       6.159  -2.820   0.772  1.00  0.00           H  
HETATM   66  H24 UNL     1       5.079  -1.866   1.816  1.00  0.00           H  
HETATM   67  H25 UNL     1      -3.762   0.744   0.184  1.00  0.00           H  
HETATM   68  H26 UNL     1      -3.157  -2.189   0.170  1.00  0.00           H  
HETATM   69  H27 UNL     1      -5.445  -0.403   1.279  1.00  0.00           H  
HETATM   70  H28 UNL     1      -4.146  -1.214   2.229  1.00  0.00           H  
HETATM   71  H29 UNL     1      -4.007  -3.529   2.520  1.00  0.00           H  
HETATM   72  H30 UNL     1      -5.353  -5.611   2.957  1.00  0.00           H  
HETATM   73  H31 UNL     1      -7.632  -5.776   2.231  1.00  0.00           H  
HETATM   74  H32 UNL     1      -8.691  -3.884   1.047  1.00  0.00           H  
HETATM   75  H33 UNL     1      -7.363  -1.789   0.602  1.00  0.00           H  
HETATM   76  H34 UNL     1      -6.979  -1.741  -2.494  1.00  0.00           H  
HETATM   77  H35 UNL     1      -6.141  -2.882  -3.624  1.00  0.00           H  
HETATM   78  H36 UNL     1      -7.217  -3.552  -2.394  1.00  0.00           H  
HETATM   79  H37 UNL     1      -4.451  -4.319  -3.080  1.00  0.00           H  
HETATM   80  H38 UNL     1      -3.193  -3.749  -1.855  1.00  0.00           H  
HETATM   81  H39 UNL     1      -1.947   4.111   0.759  1.00  0.00           H  
HETATM   82  H40 UNL     1      -0.587   6.143   0.850  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   42
CONECT    4    5   46
CONECT    5    6    6   47
CONECT    6    7   41
CONECT    7    8   48   49
CONECT    8    9   24   50
CONECT    9   10   51
CONECT   10   11   11   12
CONECT   12   13   14   52
CONECT   13   53   54   55
CONECT   14   15   56
CONECT   15   16   16   17
CONECT   17   18   57   58
CONECT   18   19   23
CONECT   19   20   59   60
CONECT   20   21   61   62
CONECT   21   22
CONECT   22   23   63   64
CONECT   23   65   66
CONECT   24   25   25   26
CONECT   26   27   67
CONECT   27   28   35   68
CONECT   28   29   69   70
CONECT   29   30   30   34
CONECT   30   31   71
CONECT   31   32   32   72
CONECT   32   33   73
CONECT   33   34   34   74
CONECT   34   75
CONECT   35   36   36   37
CONECT   37   38   39   40
CONECT   38   76   77   78
CONECT   39   40   79   80
CONECT   41   42   42   81
CONECT   42   82
END
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SMILES for HMDB0260206 ((S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide)

COC1=CC=C(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(CC2=CC=CC=C2)C(=O)C2(C)CO2)C=C1
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INCHI for HMDB0260206 ((S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide)

InChI=1S/C31H40N4O7/c1-21(32-27(36)19-35-13-15-41-16-14-35)29(38)34-26(18-23-9-11-24(40-3)12-10-23)30(39)33-25(28(37)31(2)20-42-31)17-22-7-5-4-6-8-22/h4-12,21,25-26H,13-20H2,1-3H3,(H,32,36)(H,33,39)(H,34,38)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-[(1-Hydroxy-2-{[1-hydroxy-2-(morpholin-4-yl)ethylidene]amino}propylidene)amino]-3-(4-methoxyphenyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]propanimidateHMDB
Chemical FormulaC31H40N4O7
Average Molecular Weight580.682
Monoisotopic Molecular Weight580.289699644
IUPAC Name3-(4-methoxyphenyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-{2-[2-(morpholin-4-yl)acetamido]propanamido}propanamide
Traditional Name3-(4-methoxyphenyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-{2-[2-(morpholin-4-yl)acetamido]propanamido}propanamide
CAS Registry NumberNot Available
SMILES
COC1=CC=C(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(CC2=CC=CC=C2)C(=O)C2(C)CO2)C=C1
InChI Identifier
InChI=1S/C31H40N4O7/c1-21(32-27(36)19-35-13-15-41-16-14-35)29(38)34-26(18-23-9-11-24(40-3)12-10-23)30(39)33-25(28(37)31(2)20-42-31)17-22-7-5-4-6-8-22/h4-12,21,25-26H,13-20H2,1-3H3,(H,32,36)(H,33,39)(H,34,38)
InChI KeyWQAVPPWWLLVGFK-UHFFFAOYSA-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
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alanine or derivatives
  • Amphetamine or derivatives
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Phenol ether
  • Phenoxy compound
  • Methoxybenzene
  • Anisole
  • Alkyl aryl ether
  • Fatty amide
  • Benzenoid
  • Morpholine
  • Fatty acyl
  • Oxazinane
  • Monocyclic benzene moiety
  • Carboxamide group
  • Ketone
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Dialkyl ether
  • Oxirane
  • Ether
  • Organic nitrogen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP1.62ALOGPS
logP1.62ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)11.82ChemAxon
pKa (Strongest Basic)5.04ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area138.6 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity155.23 m³·mol⁻¹ChemAxon
Polarizability61.9 ųChemAxon
Number of Rings4ChemAxon
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]+235.87632859911
AllCCS[M+H-H2O]+234.52332859911
AllCCS[M+Na]+237.44332859911
AllCCS[M+NH4]+237.09832859911
AllCCS[M-H]-223.16432859911
AllCCS[M+Na-2H]-225.82932859911
AllCCS[M+HCOO]-228.88732859911
DeepCCS[M+H]+232.09430932474
DeepCCS[M-H]-229.69930932474
DeepCCS[M-2H]-262.61230932474
DeepCCS[M+Na]+238.00730932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.3.49 minutes32390414
Predicted by Siyang on May 30, 202213.4657 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.81 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2639.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid165.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid211.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid168.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid129.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid491.4 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 Acid558.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)239.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1154.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid553.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1672.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid363.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid395.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate222.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA198.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamideCOC1=CC=C(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(CC2=CC=CC=C2)C(=O)C2(C)CO2)C=C14403.5Standard polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamideCOC1=CC=C(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(CC2=CC=CC=C2)C(=O)C2(C)CO2)C=C13104.5Standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamideCOC1=CC=C(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(CC2=CC=CC=C2)C(=O)C2(C)CO2)C=C14315.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,1TMS,isomer #1COC1=CC=C(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C2(C)CO2)C=C14492.6Semi standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,1TMS,isomer #1COC1=CC=C(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C2(C)CO2)C=C13775.4Standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,1TMS,isomer #1COC1=CC=C(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C2(C)CO2)C=C16230.5Standard polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,1TMS,isomer #2COC1=CC=C(CC(C(=O)NC(CC2=CC=CC=C2)C(=O)C2(C)CO2)N(C(=O)C(C)NC(=O)CN2CCOCC2)[Si](C)(C)C)C=C14360.9Semi standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,1TMS,isomer #2COC1=CC=C(CC(C(=O)NC(CC2=CC=CC=C2)C(=O)C2(C)CO2)N(C(=O)C(C)NC(=O)CN2CCOCC2)[Si](C)(C)C)C=C13878.9Standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,1TMS,isomer #2COC1=CC=C(CC(C(=O)NC(CC2=CC=CC=C2)C(=O)C2(C)CO2)N(C(=O)C(C)NC(=O)CN2CCOCC2)[Si](C)(C)C)C=C16139.0Standard polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,1TMS,isomer #3COC1=CC=C(CC(NC(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)C2(C)CO2)C=C14332.5Semi standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,1TMS,isomer #3COC1=CC=C(CC(NC(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)C2(C)CO2)C=C13911.9Standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,1TMS,isomer #3COC1=CC=C(CC(NC(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)C2(C)CO2)C=C16118.6Standard polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,1TMS,isomer #4COC1=CC=C(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)N(C(CC2=CC=CC=C2)C(=O)C2(C)CO2)[Si](C)(C)C)C=C14396.6Semi standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,1TMS,isomer #4COC1=CC=C(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)N(C(CC2=CC=CC=C2)C(=O)C2(C)CO2)[Si](C)(C)C)C=C13820.4Standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,1TMS,isomer #4COC1=CC=C(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)N(C(CC2=CC=CC=C2)C(=O)C2(C)CO2)[Si](C)(C)C)C=C16144.8Standard polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TMS,isomer #1COC1=CC=C(CC(C(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C2(C)CO2)N(C(=O)C(C)NC(=O)CN2CCOCC2)[Si](C)(C)C)C=C14327.9Semi standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TMS,isomer #1COC1=CC=C(CC(C(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C2(C)CO2)N(C(=O)C(C)NC(=O)CN2CCOCC2)[Si](C)(C)C)C=C13725.5Standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TMS,isomer #1COC1=CC=C(CC(C(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C2(C)CO2)N(C(=O)C(C)NC(=O)CN2CCOCC2)[Si](C)(C)C)C=C15876.8Standard polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TMS,isomer #2COC1=CC=C(CC(NC(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C2(C)CO2)C=C14309.1Semi standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TMS,isomer #2COC1=CC=C(CC(NC(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C2(C)CO2)C=C13755.6Standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TMS,isomer #2COC1=CC=C(CC(NC(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C2(C)CO2)C=C15858.6Standard polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TMS,isomer #3COC1=CC=C(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)N(C(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C2(C)CO2)[Si](C)(C)C)C=C14317.1Semi standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TMS,isomer #3COC1=CC=C(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)N(C(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C2(C)CO2)[Si](C)(C)C)C=C13467.7Standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TMS,isomer #3COC1=CC=C(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)N(C(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C2(C)CO2)[Si](C)(C)C)C=C15840.9Standard polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TMS,isomer #4COC1=CC=C(CC(C(=O)N(C(CC2=CC=CC=C2)C(=O)C2(C)CO2)[Si](C)(C)C)N(C(=O)C(C)NC(=O)CN2CCOCC2)[Si](C)(C)C)C=C14223.7Semi standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TMS,isomer #4COC1=CC=C(CC(C(=O)N(C(CC2=CC=CC=C2)C(=O)C2(C)CO2)[Si](C)(C)C)N(C(=O)C(C)NC(=O)CN2CCOCC2)[Si](C)(C)C)C=C13845.7Standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TMS,isomer #4COC1=CC=C(CC(C(=O)N(C(CC2=CC=CC=C2)C(=O)C2(C)CO2)[Si](C)(C)C)N(C(=O)C(C)NC(=O)CN2CCOCC2)[Si](C)(C)C)C=C15774.6Standard polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TMS,isomer #5COC1=CC=C(CC(C(=O)NC(CC2=CC=CC=C2)C(=O)C2(C)CO2)N(C(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C)[Si](C)(C)C)C=C14197.9Semi standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TMS,isomer #5COC1=CC=C(CC(C(=O)NC(CC2=CC=CC=C2)C(=O)C2(C)CO2)N(C(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C)[Si](C)(C)C)C=C13911.9Standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TMS,isomer #5COC1=CC=C(CC(C(=O)NC(CC2=CC=CC=C2)C(=O)C2(C)CO2)N(C(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C)[Si](C)(C)C)C=C15751.5Standard polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TMS,isomer #6COC1=CC=C(CC(NC(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C)C(=O)N(C(CC2=CC=CC=C2)C(=O)C2(C)CO2)[Si](C)(C)C)C=C14230.0Semi standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TMS,isomer #6COC1=CC=C(CC(NC(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C)C(=O)N(C(CC2=CC=CC=C2)C(=O)C2(C)CO2)[Si](C)(C)C)C=C13865.4Standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TMS,isomer #6COC1=CC=C(CC(NC(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C)C(=O)N(C(CC2=CC=CC=C2)C(=O)C2(C)CO2)[Si](C)(C)C)C=C15749.3Standard polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,3TMS,isomer #1COC1=CC=C(CC(C(=O)N(C(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C2(C)CO2)[Si](C)(C)C)N(C(=O)C(C)NC(=O)CN2CCOCC2)[Si](C)(C)C)C=C14206.1Semi standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,3TMS,isomer #1COC1=CC=C(CC(C(=O)N(C(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C2(C)CO2)[Si](C)(C)C)N(C(=O)C(C)NC(=O)CN2CCOCC2)[Si](C)(C)C)C=C13500.4Standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,3TMS,isomer #1COC1=CC=C(CC(C(=O)N(C(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C2(C)CO2)[Si](C)(C)C)N(C(=O)C(C)NC(=O)CN2CCOCC2)[Si](C)(C)C)C=C15476.6Standard polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,3TMS,isomer #2COC1=CC=C(CC(C(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C2(C)CO2)N(C(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C)[Si](C)(C)C)C=C14205.6Semi standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,3TMS,isomer #2COC1=CC=C(CC(C(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C2(C)CO2)N(C(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C)[Si](C)(C)C)C=C13723.1Standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,3TMS,isomer #2COC1=CC=C(CC(C(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C2(C)CO2)N(C(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C)[Si](C)(C)C)C=C15508.7Standard polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,3TMS,isomer #3COC1=CC=C(CC(NC(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C)C(=O)N(C(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C2(C)CO2)[Si](C)(C)C)C=C14191.5Semi standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,3TMS,isomer #3COC1=CC=C(CC(NC(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C)C(=O)N(C(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C2(C)CO2)[Si](C)(C)C)C=C13519.2Standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,3TMS,isomer #3COC1=CC=C(CC(NC(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C)C(=O)N(C(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C2(C)CO2)[Si](C)(C)C)C=C15462.0Standard polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,3TMS,isomer #4COC1=CC=C(CC(C(=O)N(C(CC2=CC=CC=C2)C(=O)C2(C)CO2)[Si](C)(C)C)N(C(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C)[Si](C)(C)C)C=C14179.8Semi standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,3TMS,isomer #4COC1=CC=C(CC(C(=O)N(C(CC2=CC=CC=C2)C(=O)C2(C)CO2)[Si](C)(C)C)N(C(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C)[Si](C)(C)C)C=C13912.2Standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,3TMS,isomer #4COC1=CC=C(CC(C(=O)N(C(CC2=CC=CC=C2)C(=O)C2(C)CO2)[Si](C)(C)C)N(C(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C)[Si](C)(C)C)C=C15394.3Standard polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,4TMS,isomer #1COC1=CC=C(CC(C(=O)N(C(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C2(C)CO2)[Si](C)(C)C)N(C(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C)[Si](C)(C)C)C=C14155.6Semi standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,4TMS,isomer #1COC1=CC=C(CC(C(=O)N(C(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C2(C)CO2)[Si](C)(C)C)N(C(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C)[Si](C)(C)C)C=C13546.2Standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,4TMS,isomer #1COC1=CC=C(CC(C(=O)N(C(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C2(C)CO2)[Si](C)(C)C)N(C(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C)[Si](C)(C)C)C=C15151.6Standard polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,1TBDMS,isomer #1COC1=CC=C(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C(C)(C)C)C2(C)CO2)C=C14750.9Semi standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,1TBDMS,isomer #1COC1=CC=C(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C(C)(C)C)C2(C)CO2)C=C13943.9Standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,1TBDMS,isomer #1COC1=CC=C(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C(C)(C)C)C2(C)CO2)C=C16221.8Standard polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,1TBDMS,isomer #2COC1=CC=C(CC(C(=O)NC(CC2=CC=CC=C2)C(=O)C2(C)CO2)N(C(=O)C(C)NC(=O)CN2CCOCC2)[Si](C)(C)C(C)(C)C)C=C14635.9Semi standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,1TBDMS,isomer #2COC1=CC=C(CC(C(=O)NC(CC2=CC=CC=C2)C(=O)C2(C)CO2)N(C(=O)C(C)NC(=O)CN2CCOCC2)[Si](C)(C)C(C)(C)C)C=C14033.6Standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,1TBDMS,isomer #2COC1=CC=C(CC(C(=O)NC(CC2=CC=CC=C2)C(=O)C2(C)CO2)N(C(=O)C(C)NC(=O)CN2CCOCC2)[Si](C)(C)C(C)(C)C)C=C16090.1Standard polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,1TBDMS,isomer #3COC1=CC=C(CC(NC(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C(C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)C2(C)CO2)C=C14620.2Semi standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,1TBDMS,isomer #3COC1=CC=C(CC(NC(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C(C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)C2(C)CO2)C=C14061.6Standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,1TBDMS,isomer #3COC1=CC=C(CC(NC(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C(C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)C2(C)CO2)C=C16068.0Standard polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,1TBDMS,isomer #4COC1=CC=C(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)N(C(CC2=CC=CC=C2)C(=O)C2(C)CO2)[Si](C)(C)C(C)(C)C)C=C14663.0Semi standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,1TBDMS,isomer #4COC1=CC=C(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)N(C(CC2=CC=CC=C2)C(=O)C2(C)CO2)[Si](C)(C)C(C)(C)C)C=C13983.3Standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,1TBDMS,isomer #4COC1=CC=C(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)N(C(CC2=CC=CC=C2)C(=O)C2(C)CO2)[Si](C)(C)C(C)(C)C)C=C16099.2Standard polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TBDMS,isomer #1COC1=CC=C(CC(C(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C(C)(C)C)C2(C)CO2)N(C(=O)C(C)NC(=O)CN2CCOCC2)[Si](C)(C)C(C)(C)C)C=C14814.1Semi standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TBDMS,isomer #1COC1=CC=C(CC(C(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C(C)(C)C)C2(C)CO2)N(C(=O)C(C)NC(=O)CN2CCOCC2)[Si](C)(C)C(C)(C)C)C=C14036.4Standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TBDMS,isomer #1COC1=CC=C(CC(C(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C(C)(C)C)C2(C)CO2)N(C(=O)C(C)NC(=O)CN2CCOCC2)[Si](C)(C)C(C)(C)C)C=C15825.1Standard polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TBDMS,isomer #2COC1=CC=C(CC(NC(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C(C)(C)C)C(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C(C)(C)C)C2(C)CO2)C=C14805.8Semi standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TBDMS,isomer #2COC1=CC=C(CC(NC(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C(C)(C)C)C(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C(C)(C)C)C2(C)CO2)C=C14044.6Standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TBDMS,isomer #2COC1=CC=C(CC(NC(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C(C)(C)C)C(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C(C)(C)C)C2(C)CO2)C=C15815.8Standard polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TBDMS,isomer #3COC1=CC=C(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)N(C(CC2=CC=CC=C2)=C(O[Si](C)(C)C(C)(C)C)C2(C)CO2)[Si](C)(C)C(C)(C)C)C=C14757.1Semi standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TBDMS,isomer #3COC1=CC=C(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)N(C(CC2=CC=CC=C2)=C(O[Si](C)(C)C(C)(C)C)C2(C)CO2)[Si](C)(C)C(C)(C)C)C=C13804.4Standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TBDMS,isomer #3COC1=CC=C(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)N(C(CC2=CC=CC=C2)=C(O[Si](C)(C)C(C)(C)C)C2(C)CO2)[Si](C)(C)C(C)(C)C)C=C15784.4Standard polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TBDMS,isomer #4COC1=CC=C(CC(C(=O)N(C(CC2=CC=CC=C2)C(=O)C2(C)CO2)[Si](C)(C)C(C)(C)C)N(C(=O)C(C)NC(=O)CN2CCOCC2)[Si](C)(C)C(C)(C)C)C=C14731.9Semi standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TBDMS,isomer #4COC1=CC=C(CC(C(=O)N(C(CC2=CC=CC=C2)C(=O)C2(C)CO2)[Si](C)(C)C(C)(C)C)N(C(=O)C(C)NC(=O)CN2CCOCC2)[Si](C)(C)C(C)(C)C)C=C14166.2Standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TBDMS,isomer #4COC1=CC=C(CC(C(=O)N(C(CC2=CC=CC=C2)C(=O)C2(C)CO2)[Si](C)(C)C(C)(C)C)N(C(=O)C(C)NC(=O)CN2CCOCC2)[Si](C)(C)C(C)(C)C)C=C15702.2Standard polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TBDMS,isomer #5COC1=CC=C(CC(C(=O)NC(CC2=CC=CC=C2)C(=O)C2(C)CO2)N(C(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14697.3Semi standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TBDMS,isomer #5COC1=CC=C(CC(C(=O)NC(CC2=CC=CC=C2)C(=O)C2(C)CO2)N(C(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14216.2Standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TBDMS,isomer #5COC1=CC=C(CC(C(=O)NC(CC2=CC=CC=C2)C(=O)C2(C)CO2)N(C(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C15681.6Standard polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TBDMS,isomer #6COC1=CC=C(CC(NC(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC2=CC=CC=C2)C(=O)C2(C)CO2)[Si](C)(C)C(C)(C)C)C=C14743.5Semi standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TBDMS,isomer #6COC1=CC=C(CC(NC(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC2=CC=CC=C2)C(=O)C2(C)CO2)[Si](C)(C)C(C)(C)C)C=C14168.8Standard non polar33892256
(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,2TBDMS,isomer #6COC1=CC=C(CC(NC(=O)C(C)N(C(=O)CN2CCOCC2)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC2=CC=CC=C2)C(=O)C2(C)CO2)[Si](C)(C)C(C)(C)C)C=C15679.3Standard polar33892256
Spectra
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 ID30922947
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74075701
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 ]