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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:46:19 UTC

Update Date

2021-09-26 23:18:10 UTC

HMDB ID

HMDB0260201

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid

Description

3-[(2-{4,4-dimethyl-3-[(4-{[(2-methylphenyl)-C-hydroxycarbonimidoyl]amino}phenyl)methyl]-2,5-dioxoimidazolidin-1-yl}-1-hydroxy-4-methylpentylidene)amino]-3-phenylpropanoic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on 3-[(2-{4,4-dimethyl-3-[(4-{[(2-methylphenyl)-C-hydroxycarbonimidoyl]amino}phenyl)methyl]-2,5-dioxoimidazolidin-1-yl}-1-hydroxy-4-methylpentylidene)amino]-3-phenylpropanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (betas)-beta-(((2s)-2-(4,4-dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic 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


  Mrv1652309122101462D          

 46 49  0  0  0  0            999 V2000
   -6.5599    0.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3069    0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7306    0.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8010    1.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1243    2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 46  1  0  0  0  0
M  END

HMDB0260201
     RDKit          3D
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)a...
 87 90  0  0  0  0  0  0  0  0999 V2000
    8.1108    1.7418   -1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    1.7943   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8061    2.4070   -0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9585    1.5985    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309122101462D          

 46 49  0  0  0  0            999 V2000
   -6.5599    0.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3069    0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7306    0.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7124    0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3488   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787   -0.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -2.1632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415   -2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918   -3.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2715   -1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314   -0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    0.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517   -0.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
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 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260201

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(N1C(=O)N(CC2=CC=C(NC(=O)NC3=CC=CC=C3C)C=C2)C(C)(C)C1=O)C(=O)NC(CC(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H41N5O6/c1-22(2)19-29(31(43)37-28(20-30(41)42)25-12-7-6-8-13-25)40-32(44)35(4,5)39(34(40)46)21-24-15-17-26(18-16-24)36-33(45)38-27-14-10-9-11-23(27)3/h6-18,22,28-29H,19-21H2,1-5H3,(H,37,43)(H,41,42)(H2,36,38,45)

> <INCHI_KEY>
OPZVCXYTOHAOHN-UHFFFAOYSA-N

> <FORMULA>
C35H41N5O6

> <MOLECULAR_WEIGHT>
627.742

> <EXACT_MASS>
627.30568406

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
65.50361710385114

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-{4,4-dimethyl-3-[(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)methyl]-2,5-dioxoimidazolidin-1-yl}-4-methylpentanamido)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
5.598793034666667

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.57760466515076

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.09262676203086

> <JCHEM_PKA_STRONGEST_BASIC>
-3.61115298138369

> <JCHEM_POLAR_SURFACE_AREA>
148.14999999999998

> <JCHEM_REFRACTIVITY>
175.73309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-{4,4-dimethyl-3-[(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)methyl]-2,5-dioxoimidazolidin-1-yl}-4-methylpentanamido)-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260201
     RDKit          3D
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)a...
 87 90  0  0  0  0  0  0  0  0999 V2000
    8.1108    1.7418   -1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    1.7943   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4553    2.5181   -1.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8061    2.4070   -0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9585    1.5985    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8995    0.8678    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6590    0.9306    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5413    0.2474    0.6156 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9364   -0.7317    1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4614   -1.7690    1.8378 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5263   -0.7571    1.2150 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2154   -0.8009    1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002   -1.7733    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4111   -0.6391    1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0062   -0.6097    1.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7476   -1.5836   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123   -2.4941   -0.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400   -1.1964    0.1588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668   -2.0098   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087   -2.9620    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   -4.0398    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942   -4.9236   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8158    2.4454   -3.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9127    0.2429    1.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4421    1.8772    1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    0.3895    1.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    0.2370    1.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9519   -2.7761   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106   -3.3384    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
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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     -12.245   1.147   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.640   1.800   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.903   0.919   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.297   1.572   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -16.429   3.107   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -15.165   3.988   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.771   3.334   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0     -12.508   4.215   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0     -11.113   3.562   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -10.982   2.028   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -9.850   4.443   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -8.456   3.789   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.193   4.670   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.798   4.017   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.667   2.483   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.930   1.602   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.324   2.255   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.272   1.829   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -4.141   0.295   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -2.822  -0.501   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.404   0.098   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      -3.171  -2.001   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -4.706  -2.132   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.501  -3.451   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.305  -0.713   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.783  -1.145   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.440   0.327   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.163  -3.165   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.659  -5.784   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.163  -7.239   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.147  -5.493   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.651  -2.874   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.147  -1.419   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0       0.357  -4.038   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       1.869  -3.747   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.878  -4.911   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.390  -4.620   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.398  -5.784   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.894  -3.165   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.373  -2.292   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.365  -1.128   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.869   0.328   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.382   0.619   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.390  -0.546   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.886  -2.001   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   19   26   27                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

COMPND    HMDB0260201
HETATM    1  C1  UNL     1       8.111   1.742  -1.601  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.501   1.794  -0.995  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.455   2.518  -1.552  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.806   2.407  -0.957  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.958   1.598   0.091  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.900   0.868   0.633  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.659   0.931   0.127  1.00  0.00           C  
HETATM    8  N1  UNL     1       8.541   0.247   0.616  1.00  0.00           N  
HETATM    9  C8  UNL     1       7.936  -0.732   1.209  1.00  0.00           C  
HETATM   10  O1  UNL     1       8.461  -1.769   1.838  1.00  0.00           O  
HETATM   11  N2  UNL     1       6.526  -0.757   1.215  1.00  0.00           N  
HETATM   12  C9  UNL     1       5.215  -0.801   1.232  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.400  -1.773   0.652  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.040  -1.712   0.702  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.411  -0.639   1.352  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.006  -0.610   1.598  1.00  0.00           C  
HETATM   17  N3  UNL     1      -0.029  -0.540   0.678  1.00  0.00           N  
HETATM   18  C14 UNL     1      -0.748  -1.584  -0.067  1.00  0.00           C  
HETATM   19  O2  UNL     1      -0.212  -2.494  -0.663  1.00  0.00           O  
HETATM   20  N4  UNL     1      -2.140  -1.196   0.159  1.00  0.00           N  
HETATM   21  C15 UNL     1      -3.267  -2.010  -0.283  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.309  -2.962   1.041  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.309  -4.040   0.993  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.094  -4.924  -0.195  1.00  0.00           C  
HETATM   25  C19 UNL     1      -5.658  -3.783   1.432  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.502  -1.348  -0.420  1.00  0.00           C  
HETATM   27  O3  UNL     1      -5.636  -1.739  -0.411  1.00  0.00           O  
HETATM   28  N5  UNL     1      -4.553   0.187  -0.607  1.00  0.00           N  
HETATM   29  C21 UNL     1      -5.806   0.778  -0.539  1.00  0.00           C  
HETATM   30  C22 UNL     1      -5.604   1.832   0.633  1.00  0.00           C  
HETATM   31  C23 UNL     1      -4.524   2.747   0.279  1.00  0.00           C  
HETATM   32  O4  UNL     1      -4.055   3.472   1.248  1.00  0.00           O  
HETATM   33  O5  UNL     1      -3.915   2.953  -0.932  1.00  0.00           O  
HETATM   34  C24 UNL     1      -6.734   1.312  -1.466  1.00  0.00           C  
HETATM   35  C25 UNL     1      -7.478   0.566  -2.419  1.00  0.00           C  
HETATM   36  C26 UNL     1      -8.437   1.193  -3.126  1.00  0.00           C  
HETATM   37  C27 UNL     1      -8.816   2.445  -3.065  1.00  0.00           C  
HETATM   38  C28 UNL     1      -8.089   3.248  -2.114  1.00  0.00           C  
HETATM   39  C29 UNL     1      -7.104   2.690  -1.362  1.00  0.00           C  
HETATM   40  C30 UNL     1      -2.106  -0.010   0.946  1.00  0.00           C  
HETATM   41  O6  UNL     1      -2.913   0.243   1.824  1.00  0.00           O  
HETATM   42  C31 UNL     1      -0.894   0.666   0.357  1.00  0.00           C  
HETATM   43  C32 UNL     1      -0.931   0.760  -1.122  1.00  0.00           C  
HETATM   44  C33 UNL     1      -0.442   1.877   1.040  1.00  0.00           C  
HETATM   45  C34 UNL     1       3.209   0.389   1.952  1.00  0.00           C  
HETATM   46  C35 UNL     1       4.502   0.237   1.858  1.00  0.00           C  
HETATM   47  H1  UNL     1       7.685   0.751  -1.429  1.00  0.00           H  
HETATM   48  H2  UNL     1       7.465   2.504  -1.102  1.00  0.00           H  
HETATM   49  H3  UNL     1       8.172   1.889  -2.701  1.00  0.00           H  
HETATM   50  H4  UNL     1      10.392   3.141  -2.397  1.00  0.00           H  
HETATM   51  H5  UNL     1      12.550   3.015  -1.426  1.00  0.00           H  
HETATM   52  H6  UNL     1      12.937   1.469   0.599  1.00  0.00           H  
HETATM   53  H7  UNL     1      11.148   0.226   1.513  1.00  0.00           H  
HETATM   54  H8  UNL     1       7.689   1.160   0.562  1.00  0.00           H  
HETATM   55  H9  UNL     1       6.567  -1.969   1.927  1.00  0.00           H  
HETATM   56  H10 UNL     1       4.843  -2.561   0.069  1.00  0.00           H  
HETATM   57  H11 UNL     1       2.452  -2.463   0.244  1.00  0.00           H  
HETATM   58  H12 UNL     1       0.800   0.349   2.293  1.00  0.00           H  
HETATM   59  H13 UNL     1       0.802  -1.382   2.459  1.00  0.00           H  
HETATM   60  H14 UNL     1      -2.952  -2.776  -0.937  1.00  0.00           H  
HETATM   61  H15 UNL     1      -2.311  -3.338   1.141  1.00  0.00           H  
HETATM   62  H16 UNL     1      -3.457  -2.273   1.915  1.00  0.00           H  
HETATM   63  H17 UNL     1      -3.835  -4.761   1.856  1.00  0.00           H  
HETATM   64  H18 UNL     1      -4.821  -4.785  -1.048  1.00  0.00           H  
HETATM   65  H19 UNL     1      -4.206  -5.972   0.081  1.00  0.00           H  
HETATM   66  H20 UNL     1      -3.040  -4.841  -0.602  1.00  0.00           H  
HETATM   67  H21 UNL     1      -6.433  -4.068   0.652  1.00  0.00           H  
HETATM   68  H22 UNL     1      -5.818  -2.826   1.944  1.00  0.00           H  
HETATM   69  H23 UNL     1      -5.907  -4.547   2.242  1.00  0.00           H  
HETATM   70  H24 UNL     1      -3.696   0.599  -0.786  1.00  0.00           H  
HETATM   71  H25 UNL     1      -6.511  -0.045   0.036  1.00  0.00           H  
HETATM   72  H26 UNL     1      -5.297   1.269   1.530  1.00  0.00           H  
HETATM   73  H27 UNL     1      -6.578   2.302   0.867  1.00  0.00           H  
HETATM   74  H28 UNL     1      -3.623   3.916  -1.225  1.00  0.00           H  
HETATM   75  H29 UNL     1      -7.268  -0.466  -2.519  1.00  0.00           H  
HETATM   76  H30 UNL     1      -8.930   0.551  -3.950  1.00  0.00           H  
HETATM   77  H31 UNL     1      -9.594   2.909  -3.633  1.00  0.00           H  
HETATM   78  H32 UNL     1      -8.373   4.279  -2.092  1.00  0.00           H  
HETATM   79  H33 UNL     1      -6.553   3.330  -0.695  1.00  0.00           H  
HETATM   80  H34 UNL     1      -1.618   1.490  -1.529  1.00  0.00           H  
HETATM   81  H35 UNL     1       0.116   0.977  -1.546  1.00  0.00           H  
HETATM   82  H36 UNL     1      -1.168  -0.227  -1.565  1.00  0.00           H  
HETATM   83  H37 UNL     1      -0.770   2.760   0.448  1.00  0.00           H  
HETATM   84  H38 UNL     1       0.679   1.888   0.973  1.00  0.00           H  
HETATM   85  H39 UNL     1      -0.701   1.938   2.122  1.00  0.00           H  
HETATM   86  H40 UNL     1       2.684   1.222   2.426  1.00  0.00           H  
HETATM   87  H41 UNL     1       5.142   1.086   2.269  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    3    7
CONECT    3    4   50
CONECT    4    5    5   51
CONECT    5    6   52
CONECT    6    7    7   53
CONECT    7    8
CONECT    8    9   54
CONECT    9   10   10   11
CONECT   11   12   55
CONECT   12   13   13   46
CONECT   13   14   56
CONECT   14   15   15   57
CONECT   15   16   45
CONECT   16   17   58   59
CONECT   17   18   42
CONECT   18   19   19   20
CONECT   20   21   40
CONECT   21   22   26   60
CONECT   22   23   61   62
CONECT   23   24   25   63
CONECT   24   64   65   66
CONECT   25   67   68   69
CONECT   26   27   27   28
CONECT   28   29   70
CONECT   29   30   34   71
CONECT   30   31   72   73
CONECT   31   32   32   33
CONECT   33   74
CONECT   34   35   35   39
CONECT   35   36   75
CONECT   36   37   37   76
CONECT   37   38   77
CONECT   38   39   39   78
CONECT   39   79
CONECT   40   41   41   42
CONECT   42   43   44
CONECT   43   80   81   82
CONECT   44   83   84   85
CONECT   45   46   46   86
CONECT   46   87
END

HMDB0260201
     RDKit          3D
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)a...
 87 90  0  0  0  0  0  0  0  0999 V2000
    8.1108    1.7418   -1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    1.7943   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4553    2.5181   -1.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8061    2.4070   -0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9585    1.5985    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8995    0.8678    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6590    0.9306    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5413    0.2474    0.6156 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9364   -0.7317    1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4614   -1.7690    1.8378 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5263   -0.7571    1.2150 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2154   -0.8009    1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002   -1.7733    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0397   -1.7117    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111   -0.6391    1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0062   -0.6097    1.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -0.5403    0.6781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476   -1.5836   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123   -2.4941   -0.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400   -1.1964    0.1588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668   -2.0098   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087   -2.9620    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   -4.0398    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942   -4.9236   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6581   -3.7827    1.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5017   -1.3478   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6357   -1.7393   -0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533    0.1866   -0.6069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8056    0.7784   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6040    1.8320    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5237    2.7474    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546    3.4717    1.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152    2.9528   -0.9319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7335    1.3125   -1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4785    0.5661   -2.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4370    1.1927   -3.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8158    2.4454   -3.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0888    3.2479   -2.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1039    2.6898   -1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057   -0.0103    0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9127    0.2429    1.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    0.6661    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9312    0.7604   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    1.8772    1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    0.3895    1.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    0.2370    1.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6847    0.7505   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4650    2.5044   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1725    1.8892   -2.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3921    3.1409   -2.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5498    3.0148   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9367    1.4691    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1475    0.2261    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6895    1.1602    0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5673   -1.9692    1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434   -2.5607    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524   -2.4626    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    0.3490    2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023   -1.3821    2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519   -2.7761   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106   -3.3384    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4573   -2.2729    1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8352   -4.7610    1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8206   -4.7846   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061   -5.9718    0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395   -4.8407   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4335   -4.0680    0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8185   -2.8262    1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9073   -4.5467    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961    0.5988   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5110   -0.0450    0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2972    1.2687    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5782    2.3016    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233    3.9162   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2684   -0.4661   -2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9303    0.5510   -3.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5936    2.9086   -3.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3729    4.2791   -2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5528    3.3299   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176    1.4896   -1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165    0.9771   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -0.2269   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702    2.7595    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.8882    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    1.9379    2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    1.2225    2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423    1.0864    2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
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  7  2  1  0
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  1 47  1  0
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  3 50  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[(2-{4,4-dimethyl-3-[(4-{[(2-methylphenyl)-C-hydroxycarbonimidoyl]amino}phenyl)methyl]-2,5-dioxoimidazolidin-1-yl}-1-hydroxy-4-methylpentylidene)amino]-3-phenylpropanoate	Generator
(Betas)-b-(((2S)-2-(4,4-dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoate	Generator
(Betas)-b-(((2S)-2-(4,4-dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid	Generator
(Betas)-beta-(((2S)-2-(4,4-dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoate	Generator
(Betas)-β-(((2S)-2-(4,4-dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoate	Generator
(Betas)-β-(((2S)-2-(4,4-dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid	Generator
(3S)-3-(((2S)-2-(4,4-Dimethyl-3-(4-((((2-methylphenyl)amino)carbonyl)amino)benzyl)-2,5-dioxoimidazolidin-1-yl)-4-methylpentanoyl)amino)-3-phenylpropanoic acid	MeSH

Chemical Formula

C₃₅H₄₁N₅O₆

Average Molecular Weight

627.742

Monoisotopic Molecular Weight

627.30568406

IUPAC Name

3-(2-{4,4-dimethyl-3-[(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)methyl]-2,5-dioxoimidazolidin-1-yl}-4-methylpentanamido)-3-phenylpropanoic acid

Traditional Name

3-(2-{4,4-dimethyl-3-[(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)methyl]-2,5-dioxoimidazolidin-1-yl}-4-methylpentanamido)-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(N1C(=O)N(CC2=CC=C(NC(=O)NC3=CC=CC=C3C)C=C2)C(C)(C)C1=O)C(=O)NC(CC(O)=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C35H41N5O6/c1-22(2)19-29(31(43)37-28(20-30(41)42)25-12-7-6-8-13-25)40-32(44)35(4,5)39(34(40)46)21-24-15-17-26(18-16-24)36-33(45)38-27-14-10-9-11-23(27)3/h6-18,22,28-29H,19-21H2,1-5H3,(H,37,43)(H,41,42)(H2,36,38,45)

InChI Key

OPZVCXYTOHAOHN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Alpha-dipeptide
Leucine or derivatives
3-phenylpropanoic-acid
Hydantoin
Beta amino acid or derivatives
N-phenylurea
Alpha-amino acid or derivatives
Ureide
Toluene
N-acyl urea
Fatty acyl
Benzenoid
N-acyl-amine
Imidazolidinone
Fatty amide
Monocyclic benzene moiety
Imidazolidine
Dicarboximide
Urea
Secondary carboxylic acid amide
Carbonic acid derivative
Carboxamide group
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	3.68	ALOGPS
logP	5.6	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.09	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	148.15 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	175.73 m³·mol⁻¹	ChemAxon
Polarizability	65.5 Å³	ChemAxon
Number of Rings	4	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]+	252.251	32859911
AllCCS	[M+H-H2O]+	251.305	32859911
AllCCS	[M+Na]+	253.329	32859911
AllCCS	[M+NH4]+	253.093	32859911
AllCCS	[M-H]-	236.64	32859911
AllCCS	[M+Na-2H]-	239.242	32859911
AllCCS	[M+HCOO]-	242.226	32859911
DeepCCS	[M+H]+	251.882	30932474
DeepCCS	[M-H]-	250.057	30932474
DeepCCS	[M-2H]-	283.299	30932474
DeepCCS	[M+Na]+	257.488	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid	CC(C)CC(N1C(=O)N(CC2=CC=C(NC(=O)NC3=CC=CC=C3C)C=C2)C(C)(C)C1=O)C(=O)NC(CC(O)=O)C1=CC=CC=C1	5934.4	Standard polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid	CC(C)CC(N1C(=O)N(CC2=CC=C(NC(=O)NC3=CC=CC=C3C)C=C2)C(C)(C)C1=O)C(=O)NC(CC(O)=O)C1=CC=CC=C1	4972.1	Standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid	CC(C)CC(N1C(=O)N(CC2=CC=C(NC(=O)NC3=CC=CC=C3C)C=C2)C(C)(C)C1=O)C(=O)NC(CC(O)=O)C1=CC=CC=C1	5079.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TMS,isomer #1	CC1=CC=CC=C1N(C(=O)NC1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C3=CC=CC=C3)C(=O)C2(C)C)C=C1)[Si](C)(C)C	4580.2	Semi standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TMS,isomer #1	CC1=CC=CC=C1N(C(=O)NC1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C3=CC=CC=C3)C(=O)C2(C)C)C=C1)[Si](C)(C)C	4060.3	Standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TMS,isomer #1	CC1=CC=CC=C1N(C(=O)NC1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C3=CC=CC=C3)C(=O)C2(C)C)C=C1)[Si](C)(C)C	6068.7	Standard polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TMS,isomer #2	CC1=CC=CC=C1NC(=O)N(C1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C3=CC=CC=C3)C(=O)C2(C)C)C=C1)[Si](C)(C)C	4594.8	Semi standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TMS,isomer #2	CC1=CC=CC=C1NC(=O)N(C1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C3=CC=CC=C3)C(=O)C2(C)C)C=C1)[Si](C)(C)C	3976.3	Standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TMS,isomer #2	CC1=CC=CC=C1NC(=O)N(C1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C3=CC=CC=C3)C(=O)C2(C)C)C=C1)[Si](C)(C)C	6075.3	Standard polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TMS,isomer #3	CC1=CC=CC=C1NC(=O)NC1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C3=CC=CC=C3)[Si](C)(C)C)C(=O)C2(C)C)C=C1	4724.4	Semi standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TMS,isomer #3	CC1=CC=CC=C1NC(=O)NC1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C3=CC=CC=C3)[Si](C)(C)C)C(=O)C2(C)C)C=C1	4074.3	Standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TMS,isomer #3	CC1=CC=CC=C1NC(=O)NC1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C3=CC=CC=C3)[Si](C)(C)C)C(=O)C2(C)C)C=C1	6162.6	Standard polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TMS,isomer #4	CC1=CC=CC=C1N(C(=O)N(C1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)NC(CC(=O)O)C3=CC=CC=C3)C(=O)C2(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4449.9	Semi standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TMS,isomer #4	CC1=CC=CC=C1N(C(=O)N(C1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)NC(CC(=O)O)C3=CC=CC=C3)C(=O)C2(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3990.1	Standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TMS,isomer #4	CC1=CC=CC=C1N(C(=O)N(C1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)NC(CC(=O)O)C3=CC=CC=C3)C(=O)C2(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	5959.7	Standard polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TMS,isomer #5	CC1=CC=CC=C1NC(=O)N(C1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)N(C(CC(=O)O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)C2(C)C)C=C1)[Si](C)(C)C	4564.2	Semi standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TMS,isomer #5	CC1=CC=CC=C1NC(=O)N(C1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)N(C(CC(=O)O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)C2(C)C)C=C1)[Si](C)(C)C	3955.4	Standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TMS,isomer #5	CC1=CC=CC=C1NC(=O)N(C1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)N(C(CC(=O)O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)C2(C)C)C=C1)[Si](C)(C)C	6114.5	Standard polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TMS,isomer #6	CC1=CC=CC=C1N(C(=O)NC1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)N(C(CC(=O)O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)C2(C)C)C=C1)[Si](C)(C)C	4547.3	Semi standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TMS,isomer #6	CC1=CC=CC=C1N(C(=O)NC1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)N(C(CC(=O)O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)C2(C)C)C=C1)[Si](C)(C)C	4043.1	Standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TMS,isomer #6	CC1=CC=CC=C1N(C(=O)NC1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)N(C(CC(=O)O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)C2(C)C)C=C1)[Si](C)(C)C	6108.5	Standard polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,3TMS,isomer #1	CC1=CC=CC=C1N(C(=O)N(C1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C3=CC=CC=C3)C(=O)C2(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4365.4	Semi standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,3TMS,isomer #1	CC1=CC=CC=C1N(C(=O)N(C1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C3=CC=CC=C3)C(=O)C2(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3952.9	Standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,3TMS,isomer #1	CC1=CC=CC=C1N(C(=O)N(C1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C3=CC=CC=C3)C(=O)C2(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	5659.1	Standard polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,3TMS,isomer #2	CC1=CC=CC=C1N(C(=O)NC1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C3=CC=CC=C3)[Si](C)(C)C)C(=O)C2(C)C)C=C1)[Si](C)(C)C	4446.2	Semi standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,3TMS,isomer #2	CC1=CC=CC=C1N(C(=O)NC1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C3=CC=CC=C3)[Si](C)(C)C)C(=O)C2(C)C)C=C1)[Si](C)(C)C	3992.3	Standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,3TMS,isomer #2	CC1=CC=CC=C1N(C(=O)NC1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C3=CC=CC=C3)[Si](C)(C)C)C(=O)C2(C)C)C=C1)[Si](C)(C)C	5803.9	Standard polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,3TMS,isomer #3	CC1=CC=CC=C1NC(=O)N(C1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C3=CC=CC=C3)[Si](C)(C)C)C(=O)C2(C)C)C=C1)[Si](C)(C)C	4455.4	Semi standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,3TMS,isomer #3	CC1=CC=CC=C1NC(=O)N(C1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C3=CC=CC=C3)[Si](C)(C)C)C(=O)C2(C)C)C=C1)[Si](C)(C)C	3929.3	Standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,3TMS,isomer #3	CC1=CC=CC=C1NC(=O)N(C1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C3=CC=CC=C3)[Si](C)(C)C)C(=O)C2(C)C)C=C1)[Si](C)(C)C	5811.2	Standard polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,3TMS,isomer #4	CC1=CC=CC=C1N(C(=O)N(C1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)N(C(CC(=O)O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)C2(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4360.8	Semi standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,3TMS,isomer #4	CC1=CC=CC=C1N(C(=O)N(C1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)N(C(CC(=O)O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)C2(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3972.6	Standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,3TMS,isomer #4	CC1=CC=CC=C1N(C(=O)N(C1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)N(C(CC(=O)O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)C2(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	5706.7	Standard polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TBDMS,isomer #1	CC1=CC=CC=C1N(C(=O)NC1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)C(=O)C2(C)C)C=C1)[Si](C)(C)C(C)(C)C	4980.2	Semi standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TBDMS,isomer #1	CC1=CC=CC=C1N(C(=O)NC1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)C(=O)C2(C)C)C=C1)[Si](C)(C)C(C)(C)C	4416.3	Standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TBDMS,isomer #1	CC1=CC=CC=C1N(C(=O)NC1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)C(=O)C2(C)C)C=C1)[Si](C)(C)C(C)(C)C	6058.5	Standard polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TBDMS,isomer #2	CC1=CC=CC=C1NC(=O)N(C1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)C(=O)C2(C)C)C=C1)[Si](C)(C)C(C)(C)C	5004.5	Semi standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TBDMS,isomer #2	CC1=CC=CC=C1NC(=O)N(C1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)C(=O)C2(C)C)C=C1)[Si](C)(C)C(C)(C)C	4309.1	Standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TBDMS,isomer #2	CC1=CC=CC=C1NC(=O)N(C1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)C(=O)C2(C)C)C=C1)[Si](C)(C)C(C)(C)C	6065.7	Standard polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TBDMS,isomer #3	CC1=CC=CC=C1NC(=O)NC1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)C2(C)C)C=C1	5130.7	Semi standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TBDMS,isomer #3	CC1=CC=CC=C1NC(=O)NC1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)C2(C)C)C=C1	4454.0	Standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TBDMS,isomer #3	CC1=CC=CC=C1NC(=O)NC1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)C2(C)C)C=C1	6173.3	Standard polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TBDMS,isomer #4	CC1=CC=CC=C1N(C(=O)N(C1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)NC(CC(=O)O)C3=CC=CC=C3)C(=O)C2(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4883.9	Semi standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TBDMS,isomer #4	CC1=CC=CC=C1N(C(=O)N(C1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)NC(CC(=O)O)C3=CC=CC=C3)C(=O)C2(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4351.9	Standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TBDMS,isomer #4	CC1=CC=CC=C1N(C(=O)N(C1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)NC(CC(=O)O)C3=CC=CC=C3)C(=O)C2(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5962.8	Standard polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TBDMS,isomer #5	CC1=CC=CC=C1NC(=O)N(C1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)N(C(CC(=O)O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)C2(C)C)C=C1)[Si](C)(C)C(C)(C)C	4963.0	Semi standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TBDMS,isomer #5	CC1=CC=CC=C1NC(=O)N(C1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)N(C(CC(=O)O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)C2(C)C)C=C1)[Si](C)(C)C(C)(C)C	4325.6	Standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TBDMS,isomer #5	CC1=CC=CC=C1NC(=O)N(C1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)N(C(CC(=O)O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)C2(C)C)C=C1)[Si](C)(C)C(C)(C)C	6100.8	Standard polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TBDMS,isomer #6	CC1=CC=CC=C1N(C(=O)NC1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)N(C(CC(=O)O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)C2(C)C)C=C1)[Si](C)(C)C(C)(C)C	4948.6	Semi standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TBDMS,isomer #6	CC1=CC=CC=C1N(C(=O)NC1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)N(C(CC(=O)O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)C2(C)C)C=C1)[Si](C)(C)C(C)(C)C	4430.4	Standard non polar	33892256
(Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid,2TBDMS,isomer #6	CC1=CC=CC=C1N(C(=O)NC1=CC=C(CN2C(=O)N(C(CC(C)C)C(=O)N(C(CC(=O)O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)C2(C)C)C=C1)[Si](C)(C)C(C)(C)C	6094.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid GC-MS (TBDMS_1_4) - 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

13325187

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18667672

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 (Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid (HMDB0260201)

MOL for HMDB0260201 ((Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid)

3D MOL for HMDB0260201 ((Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid)

3D SDF for HMDB0260201 ((Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid)

3D-SDF for HMDB0260201 ((Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid)

PDB for HMDB0260201 ((Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid)

3D PDB for HMDB0260201 ((Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid)

SMILES for HMDB0260201 ((Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid)

INCHI for HMDB0260201 ((Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid)

Structure for HMDB0260201 ((Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid)

3D Structure for HMDB0260201 ((Betas)-beta-(((2S)-2-(4,4-Dimethyl-3-((4-((((2-methylphenyl)amino)carbonyl)amino)phenyl)methyl)-2,5-dioxo-1-imidazolidinyl)-4-methyl-1-oxopentyl)amino)benzenepropanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra