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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:33:55 UTC

Update Date

2021-09-26 22:59:42 UTC

HMDB ID

HMDB0249080

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide

Description

Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide 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

  Mrv1652309112105342D          

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M  END

HMDB0249080
     RDKit          3D
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide
 81 84  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652309112105342D          

 45 48  0  0  0  0            999 V2000
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    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 27 35  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249080

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=O)OC2=C1C=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C33H36N6O6/c1-21-17-29(40)45-28-19-24(14-15-25(21)28)37-26(13-8-16-36-32(34)35)30(41)39-31(42)27(18-22-9-4-2-5-10-22)38-33(43)44-20-23-11-6-3-7-12-23/h2-7,9-12,14-15,17,19,26-27,37H,8,13,16,18,20H2,1H3,(H,38,43)(H4,34,35,36)(H,39,41,42)

> <INCHI_KEY>
ZJHZQAYHEHUARV-UHFFFAOYSA-N

> <FORMULA>
C33H36N6O6

> <MOLECULAR_WEIGHT>
612.687

> <EXACT_MASS>
612.269632903

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
65.08478070534574

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl N-[1-({5-[(diaminomethylidene)amino]-2-[(4-methyl-2-oxo-2H-chromen-7-yl)amino]pentanoyl}carbamoyl)-2-phenylethyl]carbamate

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.7743245600415336

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.346903976732325

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.603572476396206

> <JCHEM_PKA_STRONGEST_BASIC>
10.971652853541098

> <JCHEM_POLAR_SURFACE_AREA>
187.22999999999996

> <JCHEM_REFRACTIVITY>
169.27659999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl N-[1-({5-[(diaminomethylidene)amino]-2-[(4-methyl-2-oxochromen-7-yl)amino]pentanoyl}carbamoyl)-2-phenylethyl]carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249080
     RDKit          3D
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide
 81 84  0  0  0  0  0  0  0  0999 V2000
    3.6307   -6.1987   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3786    2.7989    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0664    5.3320   -2.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352    6.3895   -2.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361    0.2313   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
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 44 81  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.668   0.770   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       9.336  -0.770   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      13.337  -1.540   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.670   0.770   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      16.004  -1.540   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   14   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   27   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0249080
HETATM    1  C1  UNL     1       3.631  -6.199  -0.772  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.778  -5.251  -0.627  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.087  -5.646  -0.828  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.098  -4.716  -0.675  1.00  0.00           C  
HETATM    5  O1  UNL     1       8.284  -5.112  -0.867  1.00  0.00           O  
HETATM    6  O2  UNL     1       6.852  -3.477  -0.348  1.00  0.00           O  
HETATM    7  C5  UNL     1       5.638  -3.041  -0.144  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.367  -1.732   0.202  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.084  -1.258   0.420  1.00  0.00           C  
HETATM   10  N1  UNL     1       3.871   0.097   0.785  1.00  0.00           N  
HETATM   11  C8  UNL     1       2.523   0.682   0.863  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.614   2.165   1.087  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.249   2.959   0.022  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.638   2.687  -0.392  1.00  0.00           C  
HETATM   15  N2  UNL     1       5.064   3.650  -1.446  1.00  0.00           N  
HETATM   16  C12 UNL     1       5.812   4.642  -1.152  1.00  0.00           C  
HETATM   17  N3  UNL     1       6.265   4.871   0.172  1.00  0.00           N  
HETATM   18  N4  UNL     1       6.200   5.538  -2.175  1.00  0.00           N  
HETATM   19  C13 UNL     1       1.775   0.395  -0.389  1.00  0.00           C  
HETATM   20  O3  UNL     1       2.515   0.106  -1.397  1.00  0.00           O  
HETATM   21  N5  UNL     1       0.389   0.408  -0.568  1.00  0.00           N  
HETATM   22  C14 UNL     1      -0.570   0.602   0.441  1.00  0.00           C  
HETATM   23  O4  UNL     1      -0.263   0.781   1.634  1.00  0.00           O  
HETATM   24  C15 UNL     1      -2.033   0.593   0.063  1.00  0.00           C  
HETATM   25  C16 UNL     1      -2.223   1.712  -0.938  1.00  0.00           C  
HETATM   26  C17 UNL     1      -3.608   1.831  -1.403  1.00  0.00           C  
HETATM   27  C18 UNL     1      -4.044   1.128  -2.512  1.00  0.00           C  
HETATM   28  C19 UNL     1      -5.358   1.278  -2.905  1.00  0.00           C  
HETATM   29  C20 UNL     1      -6.234   2.106  -2.220  1.00  0.00           C  
HETATM   30  C21 UNL     1      -5.792   2.803  -1.115  1.00  0.00           C  
HETATM   31  C22 UNL     1      -4.473   2.656  -0.715  1.00  0.00           C  
HETATM   32  N6  UNL     1      -2.856   0.811   1.231  1.00  0.00           N  
HETATM   33  C23 UNL     1      -3.819  -0.146   1.668  1.00  0.00           C  
HETATM   34  O5  UNL     1      -4.000  -1.231   1.051  1.00  0.00           O  
HETATM   35  O6  UNL     1      -4.599   0.082   2.791  1.00  0.00           O  
HETATM   36  C24 UNL     1      -5.553  -0.839   3.236  1.00  0.00           C  
HETATM   37  C25 UNL     1      -6.618  -1.116   2.257  1.00  0.00           C  
HETATM   38  C26 UNL     1      -7.461  -2.183   2.466  1.00  0.00           C  
HETATM   39  C27 UNL     1      -8.481  -2.451   1.544  1.00  0.00           C  
HETATM   40  C28 UNL     1      -8.619  -1.638   0.442  1.00  0.00           C  
HETATM   41  C29 UNL     1      -7.765  -0.586   0.263  1.00  0.00           C  
HETATM   42  C30 UNL     1      -6.773  -0.324   1.158  1.00  0.00           C  
HETATM   43  C31 UNL     1       3.063  -2.157   0.277  1.00  0.00           C  
HETATM   44  C32 UNL     1       3.290  -3.490  -0.072  1.00  0.00           C  
HETATM   45  C33 UNL     1       4.564  -3.912  -0.277  1.00  0.00           C  
HETATM   46  H1  UNL     1       3.237  -6.532   0.204  1.00  0.00           H  
HETATM   47  H2  UNL     1       2.858  -5.757  -1.437  1.00  0.00           H  
HETATM   48  H3  UNL     1       4.047  -7.108  -1.295  1.00  0.00           H  
HETATM   49  H4  UNL     1       6.269  -6.667  -1.096  1.00  0.00           H  
HETATM   50  H5  UNL     1       6.198  -1.033   0.311  1.00  0.00           H  
HETATM   51  H6  UNL     1       4.720   0.645   1.032  1.00  0.00           H  
HETATM   52  H7  UNL     1       2.003   0.216   1.702  1.00  0.00           H  
HETATM   53  H8  UNL     1       3.148   2.307   2.078  1.00  0.00           H  
HETATM   54  H9  UNL     1       1.594   2.564   1.262  1.00  0.00           H  
HETATM   55  H10 UNL     1       3.191   4.054   0.349  1.00  0.00           H  
HETATM   56  H11 UNL     1       2.538   2.922  -0.874  1.00  0.00           H  
HETATM   57  H12 UNL     1       4.700   1.693  -0.930  1.00  0.00           H  
HETATM   58  H13 UNL     1       5.379   2.799   0.400  1.00  0.00           H  
HETATM   59  H14 UNL     1       5.869   5.563   0.829  1.00  0.00           H  
HETATM   60  H15 UNL     1       7.075   4.284   0.519  1.00  0.00           H  
HETATM   61  H16 UNL     1       7.066   5.332  -2.703  1.00  0.00           H  
HETATM   62  H17 UNL     1       5.635   6.390  -2.401  1.00  0.00           H  
HETATM   63  H18 UNL     1       0.036   0.231  -1.561  1.00  0.00           H  
HETATM   64  H19 UNL     1      -2.247  -0.392  -0.343  1.00  0.00           H  
HETATM   65  H20 UNL     1      -1.544   1.623  -1.799  1.00  0.00           H  
HETATM   66  H21 UNL     1      -1.949   2.655  -0.421  1.00  0.00           H  
HETATM   67  H22 UNL     1      -3.370   0.468  -3.069  1.00  0.00           H  
HETATM   68  H23 UNL     1      -5.694   0.719  -3.784  1.00  0.00           H  
HETATM   69  H24 UNL     1      -7.272   2.210  -2.549  1.00  0.00           H  
HETATM   70  H25 UNL     1      -6.478   3.448  -0.581  1.00  0.00           H  
HETATM   71  H26 UNL     1      -4.158   3.226   0.169  1.00  0.00           H  
HETATM   72  H27 UNL     1      -2.754   1.680   1.774  1.00  0.00           H  
HETATM   73  H28 UNL     1      -6.062  -0.356   4.123  1.00  0.00           H  
HETATM   74  H29 UNL     1      -5.090  -1.767   3.652  1.00  0.00           H  
HETATM   75  H30 UNL     1      -7.392  -2.843   3.309  1.00  0.00           H  
HETATM   76  H31 UNL     1      -9.151  -3.288   1.698  1.00  0.00           H  
HETATM   77  H32 UNL     1      -9.424  -1.864  -0.270  1.00  0.00           H  
HETATM   78  H33 UNL     1      -7.892   0.036  -0.608  1.00  0.00           H  
HETATM   79  H34 UNL     1      -6.092   0.530   1.003  1.00  0.00           H  
HETATM   80  H35 UNL     1       2.032  -1.877   0.433  1.00  0.00           H  
HETATM   81  H36 UNL     1       2.467  -4.187  -0.181  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    3   45
CONECT    3    4   49
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    8   45
CONECT    8    9   50
CONECT    9   10   43   43
CONECT   10   11   51
CONECT   11   12   19   52
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   16
CONECT   16   17   18
CONECT   17   59   60
CONECT   18   61   62
CONECT   19   20   20   21
CONECT   21   22   63
CONECT   22   23   23   24
CONECT   24   25   32   64
CONECT   25   26   65   66
CONECT   26   27   27   31
CONECT   27   28   67
CONECT   28   29   29   68
CONECT   29   30   69
CONECT   30   31   31   70
CONECT   31   71
CONECT   32   33   72
CONECT   33   34   34   35
CONECT   35   36
CONECT   36   37   73   74
CONECT   37   38   38   42
CONECT   38   39   75
CONECT   39   40   40   76
CONECT   40   41   77
CONECT   41   42   42   78
CONECT   42   79
CONECT   43   44   80
CONECT   44   45   45   81
END

HMDB0249080
     RDKit          3D
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide
 81 84  0  0  0  0  0  0  0  0999 V2000
    3.6307   -6.1987   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7783   -5.2510   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0870   -5.6463   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0975   -4.7158   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2835   -5.1122   -0.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8516   -3.4772   -0.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6380   -3.0408   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667   -1.7324    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0838   -1.2577    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709    0.0969    0.7847 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232    0.6823    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137    2.1649    1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    2.9595    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6382    2.6868   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642    3.6499   -1.4464 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8117    4.6422   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2650    4.8705    0.1723 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1998    5.5381   -2.1747 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    0.3947   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154    0.1064   -1.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886    0.4080   -0.5679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    0.6017    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    0.7805    1.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326    0.5933    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235    1.7118   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081    1.8309   -1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0443    1.1284   -2.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3579    1.2781   -2.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2341    2.1060   -2.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7920    2.8026   -1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725    2.6561   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557    0.8106    1.2306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193   -0.1458    1.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9997   -1.2314    1.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5986    0.0815    2.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5529   -0.8390    3.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6180   -1.1163    2.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4614   -2.1827    2.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4811   -2.4506    1.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6191   -1.6383    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7652   -0.5864    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7731   -0.3244    1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -2.1568    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896   -3.4895   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637   -3.9122   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372   -6.5325    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -5.7569   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0475   -7.1076   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688   -6.6671   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979   -1.0332    0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202    0.6448    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031    0.2159    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483    2.3070    2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    2.5637    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912    4.0538    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377    2.9217   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7004    1.6927   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3786    2.7989    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8693    5.5630    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0746    4.2840    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664    5.3320   -2.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352    6.3895   -2.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361    0.2313   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468   -0.3920   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438    1.6228   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493    2.6551   -0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    0.4683   -3.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6938    0.7193   -3.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2723    2.2103   -2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4782    3.4477   -0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576    3.2265    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542    1.6796    1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0618   -0.3565    4.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0899   -1.7666    3.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3917   -2.8429    3.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1512   -3.2876    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4243   -1.8636   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8924    0.0363   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0923    0.5303    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0316   -1.8773    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   -4.1871   -0.1813 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
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 11 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 24 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
  9 43  2  0
 43 44  1  0
 44 45  2  0
 45  2  1  0
 45  7  1  0
 31 26  1  0
 42 37  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  8 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 21 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 36 73  1  0
 36 74  1  0
 38 75  1  0
 39 76  1  0
 40 77  1  0
 41 78  1  0
 42 79  1  0
 43 80  1  0
 44 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(2-{[(benzyloxy)(hydroxy)methylidene]amino}-3-phenylpropanoyl)-5-carbamimidamido-2-[(4-methyl-2-oxo-2H-chromen-7-yl)amino]pentanimidate	HMDB

Chemical Formula

C₃₃H₃₆N₆O₆

Average Molecular Weight

612.687

Monoisotopic Molecular Weight

612.269632903

IUPAC Name

benzyl N-[1-({5-[(diaminomethylidene)amino]-2-[(4-methyl-2-oxo-2H-chromen-7-yl)amino]pentanoyl}carbamoyl)-2-phenylethyl]carbamate

Traditional Name

benzyl N-[1-({5-[(diaminomethylidene)amino]-2-[(4-methyl-2-oxochromen-7-yl)amino]pentanoyl}carbamoyl)-2-phenylethyl]carbamate

CAS Registry Number

Not Available

SMILES

CC1=CC(=O)OC2=C1C=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)=C2

InChI Identifier

InChI=1S/C33H36N6O6/c1-21-17-29(40)45-28-19-24(14-15-25(21)28)37-26(13-8-16-36-32(34)35)30(41)39-31(42)27(18-22-9-4-2-5-10-22)38-33(43)44-20-23-11-6-3-7-12-23/h2-7,9-12,14-15,17,19,26-27,37H,8,13,16,18,20H2,1H3,(H,38,43)(H4,34,35,36)(H,39,41,42)

InChI Key

ZJHZQAYHEHUARV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
Alpha-amino acid amide
Coumarin
Amphetamine or derivatives
Benzopyran
Benzyloxycarbonyl
1-benzopyran
Pyranone
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
N-acyl-amine
Pyran
Benzenoid
Heteroaromatic compound
Carboxylic acid imide
Dicarboximide
Carboxylic acid imide, n-unsubstituted
Carbamic acid ester
Guanidine
Lactone
Secondary amine
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Oxacycle
Organoheterocyclic compound
Amine
Carbonyl group
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
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	3.13	ALOGPS
logP	2.77	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	11.6	ChemAxon
pKa (Strongest Basic)	10.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	187.23 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	169.28 m³·mol⁻¹	ChemAxon
Polarizability	65.08 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
DeepCCS	[M+H]+	230.1	30932474
DeepCCS	[M-H]-	227.704	30932474
DeepCCS	[M-2H]-	260.792	30932474
DeepCCS	[M+Na]+	236.013	30932474
AllCCS	[M+H]+	241.8	32859911
AllCCS	[M+H-H2O]+	240.9	32859911
AllCCS	[M+NH4]+	242.7	32859911
AllCCS	[M+Na]+	242.9	32859911
AllCCS	[M-H]-	227.0	32859911
AllCCS	[M+Na-2H]-	229.0	32859911
AllCCS	[M+HCOO]-	231.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide	CC1=CC(=O)OC2=C1C=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)=C2	6131.1	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide	CC1=CC(=O)OC2=C1C=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)=C2	3609.7	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide	CC1=CC(=O)OC2=C1C=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)=C2	5659.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,1TMS,isomer #1	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	5526.6	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,1TMS,isomer #1	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	4584.3	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,1TMS,isomer #1	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	8355.3	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,1TMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	5269.2	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,1TMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	4528.5	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,1TMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	8517.5	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,1TMS,isomer #3	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	5352.4	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,1TMS,isomer #3	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	4510.7	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,1TMS,isomer #3	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	8568.7	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,1TMS,isomer #4	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	5331.0	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,1TMS,isomer #4	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	4548.8	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,1TMS,isomer #4	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	8637.2	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TMS,isomer #1	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	5570.7	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TMS,isomer #1	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	4407.3	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TMS,isomer #1	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	7740.7	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	5296.9	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	4356.3	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	7960.6	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TMS,isomer #3	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	5409.7	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TMS,isomer #3	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	4510.9	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TMS,isomer #3	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	8103.3	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TMS,isomer #4	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	5384.2	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TMS,isomer #4	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	4415.7	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TMS,isomer #4	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	7993.0	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TMS,isomer #5	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	5359.4	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TMS,isomer #5	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	4440.7	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TMS,isomer #5	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	8066.1	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TMS,isomer #6	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5111.6	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TMS,isomer #6	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4323.0	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TMS,isomer #6	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	8159.9	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TMS,isomer #7	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5080.6	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TMS,isomer #7	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4357.4	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TMS,isomer #7	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	8222.7	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TMS,isomer #8	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5164.8	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TMS,isomer #8	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4427.2	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TMS,isomer #8	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	8268.5	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	5322.2	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	4105.6	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	7244.4	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #10	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5193.2	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #10	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4332.7	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #10	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7690.7	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #11	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4964.4	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #11	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4209.5	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #11	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7863.2	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #2	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	5389.5	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #2	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	4269.9	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #2	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	7191.3	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #3	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	5428.5	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #3	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	4233.8	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #3	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	7248.9	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #4	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	5408.8	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #4	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	4237.4	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #4	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	7328.3	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #5	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	5185.4	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #5	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	4212.5	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #5	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	7724.5	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #6	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5120.6	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #6	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4173.1	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #6	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7597.3	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #7	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5112.4	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #7	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4190.5	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #7	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7655.8	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #8	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	5259.4	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #8	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	4349.1	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #8	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	7750.0	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #9	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	5260.5	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #9	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	4340.9	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,3TMS,isomer #9	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	7814.4	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,1TBDMS,isomer #1	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	5721.4	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,1TBDMS,isomer #1	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	4707.2	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,1TBDMS,isomer #1	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	8251.3	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,1TBDMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	5495.9	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,1TBDMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	4664.3	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,1TBDMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	8432.3	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,1TBDMS,isomer #3	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	5556.1	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,1TBDMS,isomer #3	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	4657.0	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,1TBDMS,isomer #3	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	8427.4	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,1TBDMS,isomer #4	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	5558.0	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,1TBDMS,isomer #4	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	4690.0	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,1TBDMS,isomer #4	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	8499.0	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TBDMS,isomer #1	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	5920.4	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TBDMS,isomer #1	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	4669.0	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TBDMS,isomer #1	CC1=CC(=O)OC2=CC(NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	7439.4	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TBDMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	5655.4	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TBDMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	4625.7	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TBDMS,isomer #2	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	7848.6	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TBDMS,isomer #3	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	5760.9	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TBDMS,isomer #3	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	4755.1	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TBDMS,isomer #3	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)=CC=C12	7932.4	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TBDMS,isomer #4	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	5713.0	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TBDMS,isomer #4	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	4694.2	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TBDMS,isomer #4	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	7844.6	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TBDMS,isomer #5	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	5721.2	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TBDMS,isomer #5	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	4714.5	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TBDMS,isomer #5	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	7906.7	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TBDMS,isomer #6	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	5436.8	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TBDMS,isomer #6	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	4637.1	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TBDMS,isomer #6	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)NC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	8017.5	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TBDMS,isomer #7	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	5478.6	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TBDMS,isomer #7	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	4674.0	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TBDMS,isomer #7	CC1=CC(=O)OC2=CC(N(C(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	8070.3	Standard polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TBDMS,isomer #8	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	5529.9	Semi standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TBDMS,isomer #8	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	4731.4	Standard non polar	33892256
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide,2TBDMS,isomer #8	CC1=CC(=O)OC2=CC(NC(CCCN=C(N)N)C(=O)N(C(=O)C(CC3=CC=CC=C3)N(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	8077.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide 10V, Positive-QTOF	splash10-03di-0020029000-d185dd72872803b3eb9c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide 20V, Positive-QTOF	splash10-0gyy-3890031000-a7e123e32b21d0517adc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide 40V, Positive-QTOF	splash10-002g-8590101000-1fd524e8856034113380	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide 10V, Negative-QTOF	splash10-0udi-0210193000-2d43113c8ad01afbb74e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide 20V, Negative-QTOF	splash10-0076-4940600000-c0ed63dd6edc0b88c690	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide 40V, Negative-QTOF	splash10-01r6-6920100000-9da9b734dd03a8bc82e7	2021-10-12	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

64884787

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44134617

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 Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide (HMDB0249080)

MOL for HMDB0249080 (Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide)

3D MOL for HMDB0249080 (Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide)

3D SDF for HMDB0249080 (Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide)

3D-SDF for HMDB0249080 (Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide)

PDB for HMDB0249080 (Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide)

3D PDB for HMDB0249080 (Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide)

SMILES for HMDB0249080 (Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide)

INCHI for HMDB0249080 (Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide)

Structure for HMDB0249080 (Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide)

3D Structure for HMDB0249080 (Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra