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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:02:36 UTC

Update Date

2021-09-26 23:18:12 UTC

HMDB ID

HMDB0260209

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid

Description

(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid, also known as 3-({2-[(2-{[(adamantan-2-yloxy)(hydroxy)methylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)-2-methylpropylidene)amino]-1-phenylethyl}-C-hydroxycarbonimidoyl)prop-2-enoate or 4-((2- ((3-(1H-indol-3-yl)-2-methyl-1-oxo-2-(((tricyclo(3.3.1.1(3,7))dec-2-yloxy)carbonyl)amino)propyl)amino)-1-phenylethyl)amino)-4-oxo-2-butenoic 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 substituted at the 3-position by an ethanamine. Based on a literature review very few articles have been published on (E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (e)-4-[[(1r)-2-[[(2r)-2-(2-adamantyloxycarbonylamino)-3-(1h-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309122101482D          

 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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   -3.4524   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472   -1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4103   -1.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -2.3234   -4.0955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6232   -6.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3911   -6.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  4 12  1  0  0  0  0
  2 13  1  0  0  0  0
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  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 33 35  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

HMDB0260209
     RDKit          3D
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-met...
 85 90  0  0  0  0  0  0  0  0999 V2000
    0.5568    3.8018    1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743    2.5193    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8304    2.7450   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8868   -4.6569    1.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782   -3.4354    2.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017   -3.1459    2.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4793   -3.2068   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945    1.8591    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    0.9039    1.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9899    1.6204   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6451   -0.8124   -0.3885 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6989   -1.3640    0.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7025   -3.3292    2.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568   -4.3560    3.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9208   -4.5629    2.9948 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907   -5.1168    3.8453 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7649   -0.0852   -2.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872   -0.4948   -2.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209   -0.7942   -4.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3505   -0.2546   -5.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2359    4.5021    0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9313    2.1122    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427   -1.9132   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735   -2.6898    2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887   -4.1424    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6371   -5.5809    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7405   -5.0809    4.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431   -0.5949   -2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180   -1.1241   -4.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785   -0.9047   -6.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387   -0.1705   -5.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7056    0.3576   -3.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
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 36 79  1  0
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 41 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 45 85  1  0
M  END

  Mrv1652309122101482D          

 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
   -2.6608   -2.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 45  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260209

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H40N4O6/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/h2-12,19,21-22,24-25,29,32,36H,13-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)

> <INCHI_KEY>
REMAMJQTIPBFTH-UHFFFAOYSA-N

> <FORMULA>
C35H40N4O6

> <MOLECULAR_WEIGHT>
612.727

> <EXACT_MASS>
612.294785024

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
65.13174228770339

> <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}prop-2-enoic acid

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
4.628351059333332

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.564183718984015

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3975562879261787

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7568423580795772

> <JCHEM_POLAR_SURFACE_AREA>
149.62

> <JCHEM_REFRACTIVITY>
167.79230000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.04e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260209
     RDKit          3D
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-met...
 85 90  0  0  0  0  0  0  0  0999 V2000
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M  END

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      -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      -9.456  -6.144   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.519  -5.030   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -10.086  -3.552   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

COMPND    HMDB0260209
HETATM    1  C1  UNL     1       0.557   3.802   1.120  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.374   2.519   0.349  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.268   2.785  -0.982  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.608   3.401  -0.868  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.830   2.745  -0.841  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.832   3.619  -0.670  1.00  0.00           N  
HETATM    7  C6  UNL     1      -3.290   4.848  -0.584  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.931   6.058  -0.417  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.197   7.209  -0.368  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.821   7.135  -0.488  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.203   5.913  -0.654  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.904   4.725  -0.707  1.00  0.00           C  
HETATM   13  N2  UNL     1      -0.544   1.696   1.134  1.00  0.00           N  
HETATM   14  C12 UNL     1      -0.882   0.384   0.726  1.00  0.00           C  
HETATM   15  O1  UNL     1      -0.384  -0.096  -0.332  1.00  0.00           O  
HETATM   16  O2  UNL     1      -1.746  -0.475   1.403  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.032  -1.776   0.933  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.587  -2.883   1.832  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.581  -4.158   0.984  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.941  -4.379   0.399  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.887  -4.657   1.564  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.878  -3.435   2.469  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.502  -3.146   2.994  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.358  -2.236   1.726  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.471  -1.974   0.539  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.479  -3.207  -0.374  1.00  0.00           C  
HETATM   27  C23 UNL     1       1.695   1.859   0.246  1.00  0.00           C  
HETATM   28  O3  UNL     1       1.929   0.904   1.070  1.00  0.00           O  
HETATM   29  N3  UNL     1       2.716   2.168  -0.664  1.00  0.00           N  
HETATM   30  C24 UNL     1       3.990   1.620  -0.852  1.00  0.00           C  
HETATM   31  C25 UNL     1       4.169   0.205  -1.249  1.00  0.00           C  
HETATM   32  N4  UNL     1       3.645  -0.812  -0.388  1.00  0.00           N  
HETATM   33  C26 UNL     1       4.462  -1.575   0.465  1.00  0.00           C  
HETATM   34  O4  UNL     1       5.699  -1.364   0.478  1.00  0.00           O  
HETATM   35  C27 UNL     1       3.926  -2.616   1.346  1.00  0.00           C  
HETATM   36  C28 UNL     1       4.703  -3.329   2.135  1.00  0.00           C  
HETATM   37  C29 UNL     1       4.157  -4.356   3.003  1.00  0.00           C  
HETATM   38  O5  UNL     1       2.921  -4.563   2.995  1.00  0.00           O  
HETATM   39  O6  UNL     1       4.991  -5.117   3.845  1.00  0.00           O  
HETATM   40  C30 UNL     1       3.765  -0.085  -2.678  1.00  0.00           C  
HETATM   41  C31 UNL     1       2.487  -0.495  -2.947  1.00  0.00           C  
HETATM   42  C32 UNL     1       2.121  -0.794  -4.267  1.00  0.00           C  
HETATM   43  C33 UNL     1       3.049  -0.674  -5.286  1.00  0.00           C  
HETATM   44  C34 UNL     1       4.350  -0.255  -5.002  1.00  0.00           C  
HETATM   45  C35 UNL     1       4.700   0.038  -3.692  1.00  0.00           C  
HETATM   46  H1  UNL     1       1.236   4.502   0.591  1.00  0.00           H  
HETATM   47  H2  UNL     1       1.165   3.511   2.040  1.00  0.00           H  
HETATM   48  H3  UNL     1      -0.376   4.227   1.486  1.00  0.00           H  
HETATM   49  H4  UNL     1      -0.379   1.816  -1.510  1.00  0.00           H  
HETATM   50  H5  UNL     1       0.421   3.463  -1.571  1.00  0.00           H  
HETATM   51  H6  UNL     1      -2.972   1.682  -0.944  1.00  0.00           H  
HETATM   52  H7  UNL     1      -4.862   3.418  -0.608  1.00  0.00           H  
HETATM   53  H8  UNL     1      -5.025   6.117  -0.321  1.00  0.00           H  
HETATM   54  H9  UNL     1      -3.703   8.155  -0.238  1.00  0.00           H  
HETATM   55  H10 UNL     1      -1.231   8.042  -0.450  1.00  0.00           H  
HETATM   56  H11 UNL     1      -0.117   5.842  -0.767  1.00  0.00           H  
HETATM   57  H12 UNL     1      -0.931   2.112   1.993  1.00  0.00           H  
HETATM   58  H13 UNL     1      -1.443  -1.913  -0.024  1.00  0.00           H  
HETATM   59  H14 UNL     1      -0.574  -2.690   2.203  1.00  0.00           H  
HETATM   60  H15 UNL     1      -0.789  -4.142   0.243  1.00  0.00           H  
HETATM   61  H16 UNL     1      -1.390  -5.021   1.680  1.00  0.00           H  
HETATM   62  H17 UNL     1      -2.912  -5.270  -0.280  1.00  0.00           H  
HETATM   63  H18 UNL     1      -4.912  -4.691   1.127  1.00  0.00           H  
HETATM   64  H19 UNL     1      -3.637  -5.581   2.100  1.00  0.00           H  
HETATM   65  H20 UNL     1      -4.505  -3.686   3.358  1.00  0.00           H  
HETATM   66  H21 UNL     1      -2.578  -2.290   3.700  1.00  0.00           H  
HETATM   67  H22 UNL     1      -2.132  -4.066   3.496  1.00  0.00           H  
HETATM   68  H23 UNL     1      -4.312  -1.356   2.411  1.00  0.00           H  
HETATM   69  H24 UNL     1      -5.375  -2.390   1.344  1.00  0.00           H  
HETATM   70  H25 UNL     1      -3.812  -1.084  -0.004  1.00  0.00           H  
HETATM   71  H26 UNL     1      -4.545  -3.445  -0.618  1.00  0.00           H  
HETATM   72  H27 UNL     1      -2.910  -2.977  -1.278  1.00  0.00           H  
HETATM   73  H28 UNL     1       2.444   2.980  -1.329  1.00  0.00           H  
HETATM   74  H29 UNL     1       4.680   1.797   0.031  1.00  0.00           H  
HETATM   75  H30 UNL     1       4.525   2.233  -1.662  1.00  0.00           H  
HETATM   76  H31 UNL     1       5.317   0.022  -1.276  1.00  0.00           H  
HETATM   77  H32 UNL     1       2.634  -1.042  -0.397  1.00  0.00           H  
HETATM   78  H33 UNL     1       2.856  -2.770   1.319  1.00  0.00           H  
HETATM   79  H34 UNL     1       5.767  -3.167   2.151  1.00  0.00           H  
HETATM   80  H35 UNL     1       4.740  -5.081   4.843  1.00  0.00           H  
HETATM   81  H36 UNL     1       1.743  -0.595  -2.172  1.00  0.00           H  
HETATM   82  H37 UNL     1       1.118  -1.124  -4.517  1.00  0.00           H  
HETATM   83  H38 UNL     1       2.778  -0.905  -6.297  1.00  0.00           H  
HETATM   84  H39 UNL     1       5.039  -0.171  -5.807  1.00  0.00           H  
HETATM   85  H40 UNL     1       5.706   0.358  -3.490  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   36   78
CONECT   36   37   79
CONECT   37   38   38   39
CONECT   39   80
CONECT   40   41   41   45
CONECT   41   42   81
CONECT   42   43   43   82
CONECT   43   44   83
CONECT   44   45   45   84
CONECT   45   85
END

HMDB0260209
     RDKit          3D
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-met...
 85 90  0  0  0  0  0  0  0  0999 V2000
    0.5568    3.8018    1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743    2.5193    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677    2.7853   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075    3.4012   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304    2.7450   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322    3.6193   -0.6699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896    4.8482   -0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307    6.0580   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968    7.2091   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207    7.1350   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030    5.9134   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043    4.7254   -0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439    1.6960    1.1336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822    0.3836    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3838   -0.0955   -0.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7464   -0.4753    1.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319   -1.7759    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869   -2.8830    1.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806   -4.1580    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415   -4.3790    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868   -4.6569    1.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782   -3.4354    2.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017   -3.1459    2.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577   -2.2358    1.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705   -1.9737    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4793   -3.2068   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945    1.8591    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    0.9039    1.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164    2.1677   -0.6645 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    1.6204   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1693    0.2053   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451   -0.8124   -0.3885 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621   -1.5747    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6989   -1.3640    0.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260   -2.6156    1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025   -3.3292    2.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568   -4.3560    3.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9208   -4.5629    2.9948 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907   -5.1168    3.8453 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7649   -0.0852   -2.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872   -0.4948   -2.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209   -0.7942   -4.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491   -0.6741   -5.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3505   -0.2546   -5.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7005    0.0379   -3.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    4.5021    0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651    3.5107    2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761    4.2275    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794    1.8165   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    3.4631   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722    1.6817   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8617    3.4183   -0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0255    6.1165   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034    8.1548   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306    8.0425   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1165    5.8417   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    2.1122    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427   -1.9132   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735   -2.6898    2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887   -4.1424    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902   -5.0206    1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9122   -5.2700   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9118   -4.6909    1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371   -5.5809    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5049   -3.6864    3.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777   -2.2904    3.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -4.0659    3.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3119   -1.3559    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3751   -2.3901    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117   -1.0844   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5446   -3.4448   -0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -2.9766   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    2.9804   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6797    1.7971    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5246    2.2326   -1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168    0.0220   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6339   -1.0424   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560   -2.7697    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7672   -3.1666    2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7405   -5.0809    4.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431   -0.5949   -2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180   -1.1241   -4.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785   -0.9047   -6.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387   -0.1705   -5.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7056    0.3576   -3.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(e)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoate	Generator
3-({2-[(2-{[(adamantan-2-yloxy)(hydroxy)methylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)-2-methylpropylidene)amino]-1-phenylethyl}-C-hydroxycarbonimidoyl)prop-2-enoate	HMDB
4-((2- ((3-(1H-indol-3-yl)-2-Methyl-1-oxo-2-(((tricyclo(3.3.1.1(3,7))dec-2-yloxy)carbonyl)amino)propyl)amino)-1-phenylethyl)amino)-4-oxo-2-butenoic acid	HMDB

Chemical Formula

C₃₅H₄₀N₄O₆

Average Molecular Weight

612.727

Monoisotopic Molecular Weight

612.294785024

IUPAC Name

3-{[2-(2-{[(adamantan-2-yloxy)carbonyl]amino}-2-[(1H-indol-3-yl)methyl]propanamido)-1-phenylethyl]carbamoyl}prop-2-enoic acid

Traditional Name

3-{[2-(2-{[(adamantan-2-yloxy)carbonyl]amino}-2-(1H-indol-3-ylmethyl)propanamido)-1-phenylethyl]carbamoyl}prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

CC(CC1=CNC2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)C=CC(O)=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C35H40N4O6/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/h2-12,19,21-22,24-25,29,32,36H,13-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)

InChI Key

REMAMJQTIPBFTH-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 substituted at the 3-position by an ethanamine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Tryptamines and derivatives

Direct Parent

Tryptamines 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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.01	ALOGPS
logP	4.63	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	3.4	ChemAxon
pKa (Strongest Basic)	-0.76	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	149.62 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	167.79 m³·mol⁻¹	ChemAxon
Polarizability	65.13 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	242.056	32859911
AllCCS	[M+H-H2O]+	241.222	32859911
AllCCS	[M+Na]+	242.995	32859911
AllCCS	[M+NH4]+	242.791	32859911
AllCCS	[M-H]-	219.092	32859911
AllCCS	[M+Na-2H]-	221.564	32859911
AllCCS	[M+HCOO]-	224.409	32859911
DeepCCS	[M-2H]-	260.43	30932474
DeepCCS	[M+Na]+	234.93	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid	CC(CC1=CNC2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)C=CC(O)=O)C1=CC=CC=C1	6085.1	Standard polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid	CC(CC1=CNC2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)C=CC(O)=O)C1=CC=CC=C1	3615.8	Standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid	CC(CC1=CNC2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)C=CC(O)=O)C1=CC=CC=C1	5487.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TMS,isomer #1	CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)C=CC(=O)O[Si](C)(C)C)C1=CC=CC=C1	5223.8	Semi standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TMS,isomer #1	CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)C=CC(=O)O[Si](C)(C)C)C1=CC=CC=C1	4419.1	Standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TMS,isomer #1	CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)C=CC(=O)O[Si](C)(C)C)C1=CC=CC=C1	6149.1	Standard polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TMS,isomer #10	CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(C1=CC=CC=C1)N(C(=O)C=CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	5046.4	Semi standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TMS,isomer #10	CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(C1=CC=CC=C1)N(C(=O)C=CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	4405.3	Standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TMS,isomer #10	CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(C1=CC=CC=C1)N(C(=O)C=CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	6217.3	Standard polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TMS,isomer #2	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)NCC(NC(=O)C=CC(=O)O[Si](C)(C)C)C1=CC=CC=C1)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C	5169.9	Semi standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TMS,isomer #2	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)NCC(NC(=O)C=CC(=O)O[Si](C)(C)C)C1=CC=CC=C1)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C	4548.9	Standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TMS,isomer #2	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)NCC(NC(=O)C=CC(=O)O[Si](C)(C)C)C1=CC=CC=C1)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C	6209.9	Standard polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TMS,isomer #3	CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(NC(=O)C=CC(=O)O[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C	5174.1	Semi standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TMS,isomer #3	CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(NC(=O)C=CC(=O)O[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C	4463.6	Standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TMS,isomer #3	CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(NC(=O)C=CC(=O)O[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C	6128.0	Standard polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TMS,isomer #4	CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(C1=CC=CC=C1)N(C(=O)C=CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4992.9	Semi standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TMS,isomer #4	CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(C1=CC=CC=C1)N(C(=O)C=CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4341.2	Standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TMS,isomer #4	CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(C1=CC=CC=C1)N(C(=O)C=CC(=O)O[Si](C)(C)C)[Si](C)(C)C	6166.0	Standard polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TMS,isomer #5	CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(C(=O)NCC(NC(=O)C=CC(=O)O)C1=CC=CC=C1)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C	5264.2	Semi standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TMS,isomer #5	CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(C(=O)NCC(NC(=O)C=CC(=O)O)C1=CC=CC=C1)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C	4547.5	Standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TMS,isomer #5	CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(C(=O)NCC(NC(=O)C=CC(=O)O)C1=CC=CC=C1)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C	6290.9	Standard polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TMS,isomer #6	CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(NC(=O)C=CC(=O)O)C1=CC=CC=C1)[Si](C)(C)C	5259.4	Semi standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TMS,isomer #6	CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(NC(=O)C=CC(=O)O)C1=CC=CC=C1)[Si](C)(C)C	4462.0	Standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TMS,isomer #6	CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(NC(=O)C=CC(=O)O)C1=CC=CC=C1)[Si](C)(C)C	6206.5	Standard polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TMS,isomer #7	CC(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)C=CC(=O)O)[Si](C)(C)C	5104.3	Semi standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TMS,isomer #7	CC(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)C=CC(=O)O)[Si](C)(C)C	4347.9	Standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TMS,isomer #7	CC(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)C=CC(=O)O)[Si](C)(C)C	6240.3	Standard polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TMS,isomer #8	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)N(CC(NC(=O)C=CC(=O)O)C1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C	5166.6	Semi standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TMS,isomer #8	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)N(CC(NC(=O)C=CC(=O)O)C1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C	4585.6	Standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TMS,isomer #8	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)N(CC(NC(=O)C=CC(=O)O)C1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C	6286.6	Standard polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TMS,isomer #9	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)NCC(C1=CC=CC=C1)N(C(=O)C=CC(=O)O)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C	5062.1	Semi standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TMS,isomer #9	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)NCC(C1=CC=CC=C1)N(C(=O)C=CC(=O)O)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C	4506.0	Standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TMS,isomer #9	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)NCC(C1=CC=CC=C1)N(C(=O)C=CC(=O)O)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C	6305.9	Standard polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,3TMS,isomer #1	CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(C(=O)NCC(NC(=O)C=CC(=O)O[Si](C)(C)C)C1=CC=CC=C1)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C	5135.0	Semi standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,3TMS,isomer #1	CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(C(=O)NCC(NC(=O)C=CC(=O)O[Si](C)(C)C)C1=CC=CC=C1)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C	4531.6	Standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,3TMS,isomer #1	CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(C(=O)NCC(NC(=O)C=CC(=O)O[Si](C)(C)C)C1=CC=CC=C1)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C	5941.6	Standard polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,3TMS,isomer #10	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)N(CC(C1=CC=CC=C1)N(C(=O)C=CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C	5003.2	Semi standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,3TMS,isomer #10	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)N(CC(C1=CC=CC=C1)N(C(=O)C=CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C	4519.2	Standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,3TMS,isomer #10	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)N(CC(C1=CC=CC=C1)N(C(=O)C=CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C	6002.9	Standard polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,3TMS,isomer #2	CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(NC(=O)C=CC(=O)O[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C	5113.3	Semi standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,3TMS,isomer #2	CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(NC(=O)C=CC(=O)O[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C	4418.5	Standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,3TMS,isomer #2	CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(NC(=O)C=CC(=O)O[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C	5871.5	Standard polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,3TMS,isomer #3	CC(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)C=CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4940.4	Semi standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,3TMS,isomer #3	CC(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)C=CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4263.6	Standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,3TMS,isomer #3	CC(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)C=CC(=O)O[Si](C)(C)C)[Si](C)(C)C	5897.0	Standard polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,3TMS,isomer #4	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)N(CC(NC(=O)C=CC(=O)O[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C	5050.8	Semi standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,3TMS,isomer #4	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)N(CC(NC(=O)C=CC(=O)O[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C	4572.5	Standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,3TMS,isomer #4	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)N(CC(NC(=O)C=CC(=O)O[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C	5911.8	Standard polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,3TMS,isomer #5	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)NCC(C1=CC=CC=C1)N(C(=O)C=CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C	4923.7	Semi standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,3TMS,isomer #5	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)NCC(C1=CC=CC=C1)N(C(=O)C=CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C	4455.2	Standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,3TMS,isomer #5	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)NCC(C1=CC=CC=C1)N(C(=O)C=CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C	5925.5	Standard polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,3TMS,isomer #6	CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(C1=CC=CC=C1)N(C(=O)C=CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4914.9	Semi standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,3TMS,isomer #6	CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(C1=CC=CC=C1)N(C(=O)C=CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4330.3	Standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,3TMS,isomer #6	CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(C1=CC=CC=C1)N(C(=O)C=CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5852.3	Standard polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,3TMS,isomer #7	CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(C(=O)N(CC(NC(=O)C=CC(=O)O)C1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C	5121.3	Semi standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,3TMS,isomer #7	CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(C(=O)N(CC(NC(=O)C=CC(=O)O)C1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C	4576.0	Standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,3TMS,isomer #7	CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(C(=O)N(CC(NC(=O)C=CC(=O)O)C1=CC=CC=C1)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C	6020.4	Standard polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,3TMS,isomer #8	CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(C(=O)NCC(C1=CC=CC=C1)N(C(=O)C=CC(=O)O)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C	5019.5	Semi standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,3TMS,isomer #8	CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(C(=O)NCC(C1=CC=CC=C1)N(C(=O)C=CC(=O)O)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C	4472.5	Standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,3TMS,isomer #8	CC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)(C(=O)NCC(C1=CC=CC=C1)N(C(=O)C=CC(=O)O)[Si](C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C	6036.0	Standard polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,3TMS,isomer #9	CC(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)C=CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	5001.4	Semi standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,3TMS,isomer #9	CC(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)C=CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	4335.2	Standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,3TMS,isomer #9	CC(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)C=CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	5960.6	Standard polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TBDMS,isomer #1	CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)C=CC(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	5614.5	Semi standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TBDMS,isomer #1	CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)C=CC(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	4646.4	Standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TBDMS,isomer #1	CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)C=CC(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	6172.4	Standard polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TBDMS,isomer #10	CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(C1=CC=CC=C1)N(C(=O)C=CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5503.3	Semi standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TBDMS,isomer #10	CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(C1=CC=CC=C1)N(C(=O)C=CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4651.8	Standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TBDMS,isomer #10	CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(C1=CC=CC=C1)N(C(=O)C=CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6226.7	Standard polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TBDMS,isomer #2	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)NCC(NC(=O)C=CC(=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)C	5622.2	Semi standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TBDMS,isomer #2	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)NCC(NC(=O)C=CC(=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)C	4811.0	Standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TBDMS,isomer #2	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)NCC(NC(=O)C=CC(=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)C	6181.8	Standard polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TBDMS,isomer #3	CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(NC(=O)C=CC(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	5590.7	Semi standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TBDMS,isomer #3	CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(NC(=O)C=CC(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4709.5	Standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TBDMS,isomer #3	CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(NC(=O)C=CC(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	6148.7	Standard polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TBDMS,isomer #4	CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(C1=CC=CC=C1)N(C(=O)C=CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5416.8	Semi standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TBDMS,isomer #4	CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(C1=CC=CC=C1)N(C(=O)C=CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4567.5	Standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TBDMS,isomer #4	CC(CC1=C[NH]C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(C1=CC=CC=C1)N(C(=O)C=CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6162.3	Standard polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TBDMS,isomer #5	CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(C(=O)NCC(NC(=O)C=CC(=O)O)C1=CC=CC=C1)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C(C)(C)C	5667.9	Semi standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TBDMS,isomer #5	CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(C(=O)NCC(NC(=O)C=CC(=O)O)C1=CC=CC=C1)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C(C)(C)C	4805.1	Standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TBDMS,isomer #5	CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(C(=O)NCC(NC(=O)C=CC(=O)O)C1=CC=CC=C1)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C(C)(C)C	6269.6	Standard polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TBDMS,isomer #6	CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(NC(=O)C=CC(=O)O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	5635.2	Semi standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TBDMS,isomer #6	CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(NC(=O)C=CC(=O)O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4693.9	Standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TBDMS,isomer #6	CC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CC(NC(=O)C=CC(=O)O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	6233.9	Standard polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TBDMS,isomer #7	CC(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)C=CC(=O)O)[Si](C)(C)C(C)(C)C	5488.2	Semi standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TBDMS,isomer #7	CC(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)C=CC(=O)O)[Si](C)(C)C(C)(C)C	4560.0	Standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TBDMS,isomer #7	CC(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)C=CC(=O)O)[Si](C)(C)C(C)(C)C	6247.5	Standard polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TBDMS,isomer #8	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)N(CC(NC(=O)C=CC(=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)C	5628.3	Semi standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TBDMS,isomer #8	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)N(CC(NC(=O)C=CC(=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)C	4854.3	Standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TBDMS,isomer #8	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)N(CC(NC(=O)C=CC(=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)C	6268.1	Standard polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TBDMS,isomer #9	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)NCC(C1=CC=CC=C1)N(C(=O)C=CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C(C)(C)C	5537.8	Semi standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TBDMS,isomer #9	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)NCC(C1=CC=CC=C1)N(C(=O)C=CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C(C)(C)C	4760.3	Standard non polar	33892256
(E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid,2TBDMS,isomer #9	CC(CC1=C[NH]C2=CC=CC=C12)(C(=O)NCC(C1=CC=CC=C1)N(C(=O)C=CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)OC1C2CC3CC(C2)CC1C3)[Si](C)(C)C(C)(C)C	6261.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28683942

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54262476

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for (E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid (HMDB0260209)

MOL for HMDB0260209 ((E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid)

3D MOL for HMDB0260209 ((E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid)

3D SDF for HMDB0260209 ((E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid)

3D-SDF for HMDB0260209 ((E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid)

PDB for HMDB0260209 ((E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid)

3D PDB for HMDB0260209 ((E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid)

SMILES for HMDB0260209 ((E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid)

INCHI for HMDB0260209 ((E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid)

Structure for HMDB0260209 ((E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid)

3D Structure for HMDB0260209 ((E)-4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra