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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:17:08 UTC

Update Date

2021-09-26 23:13:39 UTC

HMDB ID

HMDB0257351

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide

Description

N-[1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]-3-(3,4-diphosphonophenyl)-2-[(1-hydroxyethylidene)amino]propanimidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on N-[1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]-3-(3,4-diphosphonophenyl)-2-[(1-hydroxyethylidene)amino]propanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-acetyl-n-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-3,4-diphosphonophenylalaninamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide 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


  Mrv1652309112120172D          

 44 47  0  0  0  0            999 V2000
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 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
M  END

HMDB0257351
     RDKit          3D
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophe...
 79 82  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112120172D          

 44 47  0  0  0  0            999 V2000
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    5.2526   -6.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -7.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6439   -6.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705   -7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749   -7.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360   -8.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928   -8.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3274   -8.4763    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
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 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257351

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC(CC1=CC(=C(C=C1)P(O)(O)=O)P(O)(O)=O)C(=O)NC1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H35N3O9P2/c1-20(34)31-26(17-22-12-15-27(43(37,38)39)28(18-22)44(40,41)42)29(35)32-25-9-5-6-16-33(30(25)36)19-21-10-13-24(14-11-21)23-7-3-2-4-8-23/h2-4,7-8,10-15,18,25-26H,5-6,9,16-17,19H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)(H2,40,41,42)

> <INCHI_KEY>
WCMLXBUNHNAMNH-UHFFFAOYSA-N

> <FORMULA>
C30H35N3O9P2

> <MOLECULAR_WEIGHT>
643.57

> <EXACT_MASS>
643.184853715

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
64.17551945814272

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[5-(2-{[1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl)-2-phosphonophenyl]phosphonic acid

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
0.7720999999999993

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9965601147436987

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2712941249032674

> <JCHEM_PKA_STRONGEST_BASIC>
-1.939184848821517

> <JCHEM_POLAR_SURFACE_AREA>
193.57000000000002

> <JCHEM_REFRACTIVITY>
162.9920999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{2-[(1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl)carbamoyl]-2-acetamidoethyl}-2-phosphonophenylphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257351
     RDKit          3D
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophe...
 79 82  0  0  0  0  0  0  0  0999 V2000
   -5.1119    5.9088   -1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5482    4.7678   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911    4.9182    0.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873    3.5292   -1.4044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977    2.3819   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4044    1.2325   -1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2140   -0.1353   -0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
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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       2.981  -5.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.648  -5.010   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.314  -5.780   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.648  -3.470   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.981  -2.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.981  -1.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.648  -0.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.314  -1.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.020  -0.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.020   1.150   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.314   1.920   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.648   1.150   0.000  0.00  0.00           C+0
HETATM   13  P   UNK     0      -2.353   1.920   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0      -3.687   2.690   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -3.123   0.586   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.583   3.253   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0      -2.353  -1.160   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0      -3.687  -1.930   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.498  -0.130   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.583  -2.494   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.315  -3.470   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.649  -2.700   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       4.315  -5.010   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       5.649  -5.780   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.921  -4.913   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.393  -5.367   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.955  -6.800   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.185  -8.134   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       6.662  -8.364   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       5.534  -7.316   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.100  -7.879   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.208  -9.835   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.256 -10.964   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.757 -10.621   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.805 -11.750   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.351 -13.222   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.849 -13.565   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.802 -12.436   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.398 -14.351   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.900 -14.008   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.947 -15.137   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.493 -16.609   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.992 -16.951   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.944 -15.822   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    9   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21    5   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   24   31                                                  
CONECT   31   30                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   36   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

COMPND    HMDB0257351
HETATM    1  C1  UNL     1      -5.112   5.909  -1.567  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.548   4.768  -0.818  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.291   4.918   0.399  1.00  0.00           O  
HETATM    4  N1  UNL     1      -4.287   3.529  -1.404  1.00  0.00           N  
HETATM    5  C3  UNL     1      -3.698   2.382  -0.610  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.404   1.233  -1.179  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.214  -0.135  -0.767  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.223  -0.911  -1.399  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.051  -2.231  -1.142  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.845  -2.926  -0.223  1.00  0.00           C  
HETATM   11  P1  UNL     1      -3.597  -4.655   0.042  1.00  0.00           P  
HETATM   12  O2  UNL     1      -2.835  -4.891   1.328  1.00  0.00           O  
HETATM   13  O3  UNL     1      -5.031  -5.539   0.022  1.00  0.00           O  
HETATM   14  O4  UNL     1      -2.627  -5.315  -1.217  1.00  0.00           O  
HETATM   15  C9  UNL     1      -4.819  -2.191   0.411  1.00  0.00           C  
HETATM   16  P2  UNL     1      -5.903  -2.997   1.575  1.00  0.00           P  
HETATM   17  O5  UNL     1      -6.216  -1.971   2.678  1.00  0.00           O  
HETATM   18  O6  UNL     1      -7.341  -3.488   0.837  1.00  0.00           O  
HETATM   19  O7  UNL     1      -5.176  -4.302   2.307  1.00  0.00           O  
HETATM   20  C10 UNL     1      -4.983  -0.834   0.135  1.00  0.00           C  
HETATM   21  C11 UNL     1      -2.268   2.402  -1.183  1.00  0.00           C  
HETATM   22  O8  UNL     1      -2.350   2.284  -2.465  1.00  0.00           O  
HETATM   23  N2  UNL     1      -1.184   2.544  -0.466  1.00  0.00           N  
HETATM   24  C12 UNL     1      -0.000   2.699   0.313  1.00  0.00           C  
HETATM   25  C13 UNL     1      -0.299   3.302   1.681  1.00  0.00           C  
HETATM   26  C14 UNL     1       0.585   2.696   2.733  1.00  0.00           C  
HETATM   27  C15 UNL     1       2.024   3.096   2.650  1.00  0.00           C  
HETATM   28  C16 UNL     1       2.800   2.190   1.723  1.00  0.00           C  
HETATM   29  N3  UNL     1       1.894   1.117   1.240  1.00  0.00           N  
HETATM   30  C17 UNL     1       2.327  -0.226   1.530  1.00  0.00           C  
HETATM   31  C18 UNL     1       3.446  -0.694   0.716  1.00  0.00           C  
HETATM   32  C19 UNL     1       4.718  -0.678   1.310  1.00  0.00           C  
HETATM   33  C20 UNL     1       5.787  -1.098   0.537  1.00  0.00           C  
HETATM   34  C21 UNL     1       5.654  -1.526  -0.779  1.00  0.00           C  
HETATM   35  C22 UNL     1       6.856  -1.925  -1.489  1.00  0.00           C  
HETATM   36  C23 UNL     1       7.940  -2.502  -0.817  1.00  0.00           C  
HETATM   37  C24 UNL     1       9.087  -2.885  -1.453  1.00  0.00           C  
HETATM   38  C25 UNL     1       9.198  -2.695  -2.847  1.00  0.00           C  
HETATM   39  C26 UNL     1       8.130  -2.129  -3.490  1.00  0.00           C  
HETATM   40  C27 UNL     1       6.974  -1.745  -2.838  1.00  0.00           C  
HETATM   41  C28 UNL     1       4.397  -1.528  -1.329  1.00  0.00           C  
HETATM   42  C29 UNL     1       3.294  -1.109  -0.570  1.00  0.00           C  
HETATM   43  C30 UNL     1       0.712   1.433   0.535  1.00  0.00           C  
HETATM   44  O9  UNL     1       0.195   0.370   0.001  1.00  0.00           O  
HETATM   45  H1  UNL     1      -4.977   5.689  -2.664  1.00  0.00           H  
HETATM   46  H2  UNL     1      -6.200   6.054  -1.417  1.00  0.00           H  
HETATM   47  H3  UNL     1      -4.577   6.860  -1.301  1.00  0.00           H  
HETATM   48  H4  UNL     1      -4.482   3.363  -2.400  1.00  0.00           H  
HETATM   49  H5  UNL     1      -3.747   2.665   0.404  1.00  0.00           H  
HETATM   50  H6  UNL     1      -4.302   1.342  -2.318  1.00  0.00           H  
HETATM   51  H7  UNL     1      -5.537   1.449  -1.063  1.00  0.00           H  
HETATM   52  H8  UNL     1      -2.586  -0.411  -2.116  1.00  0.00           H  
HETATM   53  H9  UNL     1      -2.276  -2.840  -1.639  1.00  0.00           H  
HETATM   54  H10 UNL     1      -4.868  -6.418  -0.360  1.00  0.00           H  
HETATM   55  H11 UNL     1      -3.163  -5.223  -2.034  1.00  0.00           H  
HETATM   56  H12 UNL     1      -8.090  -2.995   1.235  1.00  0.00           H  
HETATM   57  H13 UNL     1      -5.789  -4.780   2.891  1.00  0.00           H  
HETATM   58  H14 UNL     1      -5.768  -0.271   0.656  1.00  0.00           H  
HETATM   59  H15 UNL     1      -0.392   2.386  -1.559  1.00  0.00           H  
HETATM   60  H16 UNL     1       0.706   3.423  -0.223  1.00  0.00           H  
HETATM   61  H17 UNL     1      -1.348   3.032   1.950  1.00  0.00           H  
HETATM   62  H18 UNL     1      -0.173   4.396   1.707  1.00  0.00           H  
HETATM   63  H19 UNL     1       0.464   1.599   2.853  1.00  0.00           H  
HETATM   64  H20 UNL     1       0.174   3.094   3.721  1.00  0.00           H  
HETATM   65  H21 UNL     1       2.477   2.932   3.671  1.00  0.00           H  
HETATM   66  H22 UNL     1       2.164   4.176   2.433  1.00  0.00           H  
HETATM   67  H23 UNL     1       3.721   1.771   2.169  1.00  0.00           H  
HETATM   68  H24 UNL     1       3.096   2.749   0.799  1.00  0.00           H  
HETATM   69  H25 UNL     1       2.702  -0.199   2.625  1.00  0.00           H  
HETATM   70  H26 UNL     1       1.449  -0.882   1.594  1.00  0.00           H  
HETATM   71  H27 UNL     1       4.872  -0.351   2.329  1.00  0.00           H  
HETATM   72  H28 UNL     1       6.778  -1.085   1.016  1.00  0.00           H  
HETATM   73  H29 UNL     1       7.899  -2.661   0.250  1.00  0.00           H  
HETATM   74  H30 UNL     1       9.940  -3.331  -0.977  1.00  0.00           H  
HETATM   75  H31 UNL     1      10.088  -2.986  -3.384  1.00  0.00           H  
HETATM   76  H32 UNL     1       8.231  -1.990  -4.572  1.00  0.00           H  
HETATM   77  H33 UNL     1       6.176  -1.305  -3.436  1.00  0.00           H  
HETATM   78  H34 UNL     1       4.287  -1.855  -2.353  1.00  0.00           H  
HETATM   79  H35 UNL     1       2.335  -1.141  -1.064  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    3    4
CONECT    4    5   48
CONECT    5    6   21   49
CONECT    6    7   50   51
CONECT    7    8    8   20
CONECT    8    9   52
CONECT    9   10   10   53
CONECT   10   11   15
CONECT   11   12   12   13   14
CONECT   13   54
CONECT   14   55
CONECT   15   16   20   20
CONECT   16   17   17   18   19
CONECT   18   56
CONECT   19   57
CONECT   20   58
CONECT   21   22   22   23
CONECT   23   24   59
CONECT   24   25   43   60
CONECT   25   26   61   62
CONECT   26   27   63   64
CONECT   27   28   65   66
CONECT   28   29   67   68
CONECT   29   30   43
CONECT   30   31   69   70
CONECT   31   32   32   42
CONECT   32   33   71
CONECT   33   34   34   72
CONECT   34   35   41
CONECT   35   36   36   40
CONECT   36   37   73
CONECT   37   38   38   74
CONECT   38   39   75
CONECT   39   40   40   76
CONECT   40   77
CONECT   41   42   42   78
CONECT   42   79
CONECT   43   44   44
END

HMDB0257351
     RDKit          3D
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophe...
 79 82  0  0  0  0  0  0  0  0999 V2000
   -5.1119    5.9088   -1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5482    4.7678   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911    4.9182    0.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873    3.5292   -1.4044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977    2.3819   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4044    1.2325   -1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2140   -0.1353   -0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229   -0.9110   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511   -2.2306   -1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8453   -2.9259   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969   -4.6552    0.0421 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.8351   -4.8912    1.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0311   -5.5394    0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270   -5.3146   -1.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186   -2.1906    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9033   -2.9972    1.5752 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.2156   -1.9715    2.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3415   -3.4879    0.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1758   -4.3015    2.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9829   -0.8339    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2677    2.4021   -1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498    2.2836   -2.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1842    2.5443   -0.4659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.6995    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989    3.3019    1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853    2.6960    2.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241    3.0955    2.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    2.1898    1.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942    1.1168    1.2401 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272   -0.2261    1.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460   -0.6941    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183   -0.6781    1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7868   -1.0981    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545   -1.5265   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8561   -1.9247   -1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9397   -2.5018   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0866   -2.8846   -1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1979   -2.6950   -2.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1297   -2.1292   -3.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9737   -1.7452   -2.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970   -1.5279   -1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942   -1.1093   -0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    1.4329    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    0.3702    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770    5.6888   -2.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1999    6.0541   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5771    6.8602   -1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821    3.3635   -2.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470    2.6649    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023    1.3419   -2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5372    1.4493   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858   -0.4114   -2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760   -2.8398   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8683   -6.4185   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1628   -5.2230   -2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0902   -2.9950    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7889   -4.7797    2.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7677   -0.2708    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919    2.3856   -1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058    3.4228   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476    3.0321    1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727    4.3957    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638    1.5988    2.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741    3.0942    3.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773    2.9317    3.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636    4.1761    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7213    1.7712    2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962    2.7490    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019   -0.1985    2.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -0.8818    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720   -0.3511    2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7778   -1.0853    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8987   -2.6613    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9403   -3.3309   -0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0885   -2.9862   -3.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2311   -1.9903   -4.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1757   -1.3049   -3.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875   -1.8553   -2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345   -1.1409   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 15 20  2  0
  5 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 34 41  1  0
 41 42  2  0
 29 43  1  0
 43 44  2  0
 20  7  1  0
 43 24  1  0
 42 31  1  0
 40 35  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  8 52  1  0
  9 53  1  0
 13 54  1  0
 14 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 30 69  1  0
 30 70  1  0
 32 71  1  0
 33 72  1  0
 36 73  1  0
 37 74  1  0
 38 75  1  0
 39 76  1  0
 40 77  1  0
 41 78  1  0
 42 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]-3-(3,4-diphosphonophenyl)-2-[(1-hydroxyethylidene)amino]propanimidate	Generator

Chemical Formula

C₃₀H₃₅N₃O₉P₂

Average Molecular Weight

643.57

Monoisotopic Molecular Weight

643.184853715

IUPAC Name

[5-(2-{[1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl)-2-phosphonophenyl]phosphonic acid

Traditional Name

5-{2-[(1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl)carbamoyl]-2-acetamidoethyl}-2-phosphonophenylphosphonic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC(CC1=CC(=C(C=C1)P(O)(O)=O)P(O)(O)=O)C(=O)NC1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O

InChI Identifier

InChI=1S/C30H35N3O9P2/c1-20(34)31-26(17-22-12-15-27(43(37,38)39)28(18-22)44(40,41)42)29(35)32-25-9-5-6-16-33(30(25)36)19-21-10-13-24(14-11-21)23-7-3-2-4-8-23/h2-4,7-8,10-15,18,25-26H,5-6,9,16-17,19H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)(H2,40,41,42)

InChI Key

WCMLXBUNHNAMNH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Biphenyl
Amphetamine or derivatives
Caprolactam
Azepane
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Organophosphonic acid
Organophosphonic acid derivative
Carboxamide group
Lactam
Azacycle
Carboximidic acid
Carboximidic acid derivative
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
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	1.26	ALOGPS
logP	0.77	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	1.27	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	193.57 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	162.99 m³·mol⁻¹	ChemAxon
Polarizability	64.18 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]+	219.341	30932474
DeepCCS	[M-H]-	217.385	30932474
DeepCCS	[M-2H]-	250.626	30932474
DeepCCS	[M+Na]+	225.082	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide	CC(=O)NC(CC1=CC(=C(C=C1)P(O)(O)=O)P(O)(O)=O)C(=O)NC1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O	5984.8	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide	CC(=O)NC(CC1=CC(=C(C=C1)P(O)(O)=O)P(O)(O)=O)C(=O)NC1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O	4087.2	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide	CC(=O)NC(CC1=CC(=C(C=C1)P(O)(O)=O)P(O)(O)=O)C(=O)NC1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O	5952.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,1TMS,isomer #1	CC(=O)NC(CC1=CC=C(P(=O)(O)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5504.6	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,1TMS,isomer #1	CC(=O)NC(CC1=CC=C(P(=O)(O)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5121.9	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,1TMS,isomer #1	CC(=O)NC(CC1=CC=C(P(=O)(O)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	6445.7	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,1TMS,isomer #2	CC(=O)NC(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5505.5	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,1TMS,isomer #2	CC(=O)NC(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5123.1	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,1TMS,isomer #2	CC(=O)NC(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	6435.1	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,1TMS,isomer #3	CC(=O)N(C(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5418.5	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,1TMS,isomer #3	CC(=O)N(C(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5165.3	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,1TMS,isomer #3	CC(=O)N(C(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	6742.2	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,1TMS,isomer #4	CC(=O)NC(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5452.9	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,1TMS,isomer #4	CC(=O)NC(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5034.9	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,1TMS,isomer #4	CC(=O)NC(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	6655.3	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TMS,isomer #1	CC(=O)NC(CC1=CC=C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5378.4	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TMS,isomer #1	CC(=O)NC(CC1=CC=C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5120.6	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TMS,isomer #1	CC(=O)NC(CC1=CC=C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5987.8	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TMS,isomer #2	CC(=O)NC(CC1=CC=C(P(=O)(O)O[Si](C)(C)C)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5328.3	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TMS,isomer #2	CC(=O)NC(CC1=CC=C(P(=O)(O)O[Si](C)(C)C)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5123.6	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TMS,isomer #2	CC(=O)NC(CC1=CC=C(P(=O)(O)O[Si](C)(C)C)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	6015.0	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TMS,isomer #3	CC(=O)N(C(CC1=CC=C(P(=O)(O)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5281.8	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TMS,isomer #3	CC(=O)N(C(CC1=CC=C(P(=O)(O)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5176.0	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TMS,isomer #3	CC(=O)N(C(CC1=CC=C(P(=O)(O)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	6182.4	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TMS,isomer #4	CC(=O)NC(CC1=CC=C(P(=O)(O)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5276.3	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TMS,isomer #4	CC(=O)NC(CC1=CC=C(P(=O)(O)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5027.8	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TMS,isomer #4	CC(=O)NC(CC1=CC=C(P(=O)(O)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	6097.5	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TMS,isomer #5	CC(=O)NC(CC1=CC=C(P(=O)(O)O)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5377.7	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TMS,isomer #5	CC(=O)NC(CC1=CC=C(P(=O)(O)O)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5126.0	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TMS,isomer #5	CC(=O)NC(CC1=CC=C(P(=O)(O)O)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5968.4	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TMS,isomer #6	CC(=O)N(C(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5282.4	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TMS,isomer #6	CC(=O)N(C(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5178.9	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TMS,isomer #6	CC(=O)N(C(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	6172.5	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TMS,isomer #7	CC(=O)NC(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5274.6	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TMS,isomer #7	CC(=O)NC(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5030.4	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TMS,isomer #7	CC(=O)NC(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	6086.9	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TMS,isomer #8	CC(=O)N(C(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C	5259.1	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TMS,isomer #8	CC(=O)N(C(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C	5141.3	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TMS,isomer #8	CC(=O)N(C(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C	6306.6	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,3TMS,isomer #1	CC(=O)NC(CC1=CC=C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5245.2	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,3TMS,isomer #1	CC(=O)NC(CC1=CC=C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5088.6	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,3TMS,isomer #1	CC(=O)NC(CC1=CC=C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5688.3	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,3TMS,isomer #10	CC(=O)N(C(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C	5117.4	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,3TMS,isomer #10	CC(=O)N(C(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C	5111.6	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,3TMS,isomer #10	CC(=O)N(C(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C	5878.4	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,3TMS,isomer #2	CC(=O)N(C(CC1=CC=C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5211.7	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,3TMS,isomer #2	CC(=O)N(C(CC1=CC=C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5156.6	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,3TMS,isomer #2	CC(=O)N(C(CC1=CC=C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5799.2	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,3TMS,isomer #3	CC(=O)NC(CC1=CC=C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5190.9	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,3TMS,isomer #3	CC(=O)NC(CC1=CC=C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	4995.8	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,3TMS,isomer #3	CC(=O)NC(CC1=CC=C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5721.8	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,3TMS,isomer #4	CC(=O)NC(CC1=CC=C(P(=O)(O)O[Si](C)(C)C)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5244.0	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,3TMS,isomer #4	CC(=O)NC(CC1=CC=C(P(=O)(O)O[Si](C)(C)C)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5093.4	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,3TMS,isomer #4	CC(=O)NC(CC1=CC=C(P(=O)(O)O[Si](C)(C)C)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5684.8	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,3TMS,isomer #5	CC(=O)N(C(CC1=CC=C(P(=O)(O)O[Si](C)(C)C)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5162.2	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,3TMS,isomer #5	CC(=O)N(C(CC1=CC=C(P(=O)(O)O[Si](C)(C)C)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5155.0	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,3TMS,isomer #5	CC(=O)N(C(CC1=CC=C(P(=O)(O)O[Si](C)(C)C)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5832.5	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,3TMS,isomer #6	CC(=O)NC(CC1=CC=C(P(=O)(O)O[Si](C)(C)C)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5144.3	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,3TMS,isomer #6	CC(=O)NC(CC1=CC=C(P(=O)(O)O[Si](C)(C)C)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	4994.7	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,3TMS,isomer #6	CC(=O)NC(CC1=CC=C(P(=O)(O)O[Si](C)(C)C)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5756.5	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,3TMS,isomer #7	CC(=O)N(C(CC1=CC=C(P(=O)(O)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C	5114.4	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,3TMS,isomer #7	CC(=O)N(C(CC1=CC=C(P(=O)(O)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C	5105.6	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,3TMS,isomer #7	CC(=O)N(C(CC1=CC=C(P(=O)(O)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C	5887.0	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,3TMS,isomer #8	CC(=O)N(C(CC1=CC=C(P(=O)(O)O)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5207.7	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,3TMS,isomer #8	CC(=O)N(C(CC1=CC=C(P(=O)(O)O)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5166.7	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,3TMS,isomer #8	CC(=O)N(C(CC1=CC=C(P(=O)(O)O)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5784.4	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,3TMS,isomer #9	CC(=O)NC(CC1=CC=C(P(=O)(O)O)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5187.4	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,3TMS,isomer #9	CC(=O)NC(CC1=CC=C(P(=O)(O)O)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5008.4	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,3TMS,isomer #9	CC(=O)NC(CC1=CC=C(P(=O)(O)O)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5707.8	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,1TBDMS,isomer #1	CC(=O)NC(CC1=CC=C(P(=O)(O)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5729.9	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,1TBDMS,isomer #1	CC(=O)NC(CC1=CC=C(P(=O)(O)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5322.0	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,1TBDMS,isomer #1	CC(=O)NC(CC1=CC=C(P(=O)(O)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	6553.9	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,1TBDMS,isomer #2	CC(=O)NC(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5728.9	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,1TBDMS,isomer #2	CC(=O)NC(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5322.4	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,1TBDMS,isomer #2	CC(=O)NC(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	6543.4	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,1TBDMS,isomer #3	CC(=O)N(C(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	5673.7	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,1TBDMS,isomer #3	CC(=O)N(C(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	5369.0	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,1TBDMS,isomer #3	CC(=O)N(C(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	6638.2	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,1TBDMS,isomer #4	CC(=O)NC(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	5699.3	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,1TBDMS,isomer #4	CC(=O)NC(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	5245.4	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,1TBDMS,isomer #4	CC(=O)NC(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	6559.2	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TBDMS,isomer #1	CC(=O)NC(CC1=CC=C(P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5795.9	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TBDMS,isomer #1	CC(=O)NC(CC1=CC=C(P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5482.0	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TBDMS,isomer #1	CC(=O)NC(CC1=CC=C(P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	6172.6	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TBDMS,isomer #2	CC(=O)NC(CC1=CC=C(P(=O)(O)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5749.4	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TBDMS,isomer #2	CC(=O)NC(CC1=CC=C(P(=O)(O)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5493.9	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TBDMS,isomer #2	CC(=O)NC(CC1=CC=C(P(=O)(O)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	6196.9	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TBDMS,isomer #3	CC(=O)N(C(CC1=CC=C(P(=O)(O)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	5723.4	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TBDMS,isomer #3	CC(=O)N(C(CC1=CC=C(P(=O)(O)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	5559.0	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TBDMS,isomer #3	CC(=O)N(C(CC1=CC=C(P(=O)(O)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	6262.8	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TBDMS,isomer #4	CC(=O)NC(CC1=CC=C(P(=O)(O)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	5710.9	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TBDMS,isomer #4	CC(=O)NC(CC1=CC=C(P(=O)(O)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	5415.3	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TBDMS,isomer #4	CC(=O)NC(CC1=CC=C(P(=O)(O)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	6183.9	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TBDMS,isomer #5	CC(=O)NC(CC1=CC=C(P(=O)(O)O)C(P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5795.4	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TBDMS,isomer #5	CC(=O)NC(CC1=CC=C(P(=O)(O)O)C(P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5493.1	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TBDMS,isomer #5	CC(=O)NC(CC1=CC=C(P(=O)(O)O)C(P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	6152.9	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TBDMS,isomer #6	CC(=O)N(C(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	5727.5	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TBDMS,isomer #6	CC(=O)N(C(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	5563.0	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TBDMS,isomer #6	CC(=O)N(C(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	6254.1	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TBDMS,isomer #7	CC(=O)NC(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	5714.6	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TBDMS,isomer #7	CC(=O)NC(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	5420.1	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TBDMS,isomer #7	CC(=O)NC(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	6175.2	Standard polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TBDMS,isomer #8	CC(=O)N(C(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5705.8	Semi standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TBDMS,isomer #8	CC(=O)N(C(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5530.8	Standard non polar	33892256
N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide,2TBDMS,isomer #8	CC(=O)N(C(CC1=CC=C(P(=O)(O)O)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6262.1	Standard polar	33892256

Spectra

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

71360679

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide (HMDB0257351)

MOL for HMDB0257351 (N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide)

3D MOL for HMDB0257351 (N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide)

3D SDF for HMDB0257351 (N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide)

3D-SDF for HMDB0257351 (N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide)

PDB for HMDB0257351 (N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide)

3D PDB for HMDB0257351 (N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide)

SMILES for HMDB0257351 (N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide)

INCHI for HMDB0257351 (N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide)

Structure for HMDB0257351 (N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide)

3D Structure for HMDB0257351 (N-Acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-YL]-3,4-diphosphonophenylalaninamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized