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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:00:14 UTC

Update Date

2021-09-26 23:10:07 UTC

HMDB ID

HMDB0255371

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N,N-dinaphthalen-2-ylpropanamide

Description

2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N,N-dinaphthalen-2-ylpropanamide, also known as 2-amino-3-({2-amino-2-[bis(naphthalen-2-yl)carbamoyl]ethyl}disulphanyl)-N,N-bis(naphthalen-2-yl)propanamide, belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review very few articles have been published on 2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N,N-dinaphthalen-2-ylpropanamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-amino-3-[[(2r)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-n,n-dinaphthalen-2-ylpropanamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N,N-dinaphthalen-2-ylpropanamide 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

  Mrv1652309112117002D          

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M  END

HMDB0255371
     RDKit          3D
2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N...
 92 99  0  0  0  0  0  0  0  0999 V2000
    0.8692    0.5977   -2.5580 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2841    0.8774   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 54 92  1  0
M  END

  Mrv1652309112117002D          

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M  END
> <DATABASE_ID>
HMDB0255371

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CSSCC(N)C(=O)N(C1=CC2=CC=CC=C2C=C1)C1=CC2=CC=CC=C2C=C1)C(=O)N(C1=CC2=CC=CC=C2C=C1)C1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C46H38N4O2S2/c47-43(45(51)49(39-21-17-31-9-1-5-13-35(31)25-39)40-22-18-32-10-2-6-14-36(32)26-40)29-53-54-30-44(48)46(52)50(41-23-19-33-11-3-7-15-37(33)27-41)42-24-20-34-12-4-8-16-38(34)28-42/h1-28,43-44H,29-30,47-48H2

> <INCHI_KEY>
BWUAPPCDSBVNTK-UHFFFAOYSA-N

> <FORMULA>
C46H38N4O2S2

> <MOLECULAR_WEIGHT>
742.96

> <EXACT_MASS>
742.243618828

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
81.6418482651072

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-({2-amino-2-[bis(naphthalen-2-yl)carbamoyl]ethyl}disulfanyl)-N,N-bis(naphthalen-2-yl)propanamide

> <ALOGPS_LOGP>
6.87

> <JCHEM_LOGP>
8.497675696000002

> <ALOGPS_LOGS>
-8.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.121084120675327

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.516745024691936

> <JCHEM_PKA_STRONGEST_BASIC>
8.082262456800192

> <JCHEM_POLAR_SURFACE_AREA>
92.66

> <JCHEM_REFRACTIVITY>
223.01419999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.37e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-({2-amino-2-[bis(naphthalen-2-yl)carbamoyl]ethyl}disulfanyl)-N,N-bis(naphthalen-2-yl)propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255371
     RDKit          3D
2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N...
 92 99  0  0  0  0  0  0  0  0999 V2000
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   -1.2377   -0.0421   -0.4612 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7649   -2.6192    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552    2.7228    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0999    4.4330    1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9364    5.4764    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4506    5.6668   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1474    4.1738   -3.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3441    2.5143   -3.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4985    1.4586   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -0.3133    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127   -2.4557    2.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460   -4.2483    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7366   -5.4189    2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1056   -4.3834    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337   -2.2796   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8623   -0.4976   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 11 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  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
  2 32  1  0
 32 33  2  0
 32 34  1  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
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 34 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
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 21 12  1  0
 31 22  1  0
 44 35  1  0
 54 45  1  0
 20 15  1  0
 30 25  1  0
 43 38  1  0
 53 48  1  0
  1 55  1  0
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  3 58  1  0
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  6 60  1  0
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  8 64  1  0
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 31 78  1  0
 36 79  1  0
 37 80  1  0
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 50 89  1  0
 51 90  1  0
 52 91  1  0
 54 92  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     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.337  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -9.336  -5.390   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002  -4.620   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  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   26  S   UNK     0      -4.001  -5.390   0.000  0.00  0.00           S+0
HETATM   27  S   UNK     0      -2.667  -4.620   0.000  0.00  0.00           S+0
HETATM   28  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      -6.668  -6.930   0.000  0.00  0.00           N+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9    1                                                       
CONECT   11    6   12   22                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   12                                                       
CONECT   22   11   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   54                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   53                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   43                                                  
CONECT   33   32   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   33                                                       
CONECT   43   32   44   52                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   43                                                       
CONECT   53   29                                                            
CONECT   54   24                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  122    0
END

COMPND    HMDB0255371
HETATM    1  N1  UNL     1       0.869   0.598  -2.558  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.402   0.393  -1.205  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.284   0.877  -0.259  1.00  0.00           C  
HETATM    4  S1  UNL     1      -1.238  -0.042  -0.461  1.00  0.00           S  
HETATM    5  S2  UNL     1      -1.070  -2.054   0.121  1.00  0.00           S  
HETATM    6  C3  UNL     1      -1.441  -2.343   1.828  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.873  -2.195   2.258  1.00  0.00           C  
HETATM    8  N2  UNL     1      -2.817  -2.486   3.732  1.00  0.00           N  
HETATM    9  C5  UNL     1      -3.429  -0.855   2.054  1.00  0.00           C  
HETATM   10  O1  UNL     1      -3.124   0.029   2.888  1.00  0.00           O  
HETATM   11  N3  UNL     1      -4.290  -0.522   0.976  1.00  0.00           N  
HETATM   12  C6  UNL     1      -4.738   0.826   0.921  1.00  0.00           C  
HETATM   13  C7  UNL     1      -5.620   1.211   1.936  1.00  0.00           C  
HETATM   14  C8  UNL     1      -6.127   2.498   2.002  1.00  0.00           C  
HETATM   15  C9  UNL     1      -5.768   3.433   1.061  1.00  0.00           C  
HETATM   16  C10 UNL     1      -6.263   4.723   1.113  1.00  0.00           C  
HETATM   17  C11 UNL     1      -5.901   5.662   0.169  1.00  0.00           C  
HETATM   18  C12 UNL     1      -5.036   5.300  -0.834  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.549   4.004  -0.872  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.910   3.071   0.069  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.399   1.769   0.003  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.722  -1.498   0.028  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.417  -1.458  -1.303  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.877  -2.462  -2.173  1.00  0.00           C  
HETATM   25  C19 UNL     1      -5.645  -3.512  -1.723  1.00  0.00           C  
HETATM   26  C20 UNL     1      -6.095  -4.507  -2.593  1.00  0.00           C  
HETATM   27  C21 UNL     1      -6.860  -5.565  -2.148  1.00  0.00           C  
HETATM   28  C22 UNL     1      -7.165  -5.599  -0.803  1.00  0.00           C  
HETATM   29  C23 UNL     1      -6.724  -4.618   0.066  1.00  0.00           C  
HETATM   30  C24 UNL     1      -5.955  -3.556  -0.382  1.00  0.00           C  
HETATM   31  C25 UNL     1      -5.502  -2.570   0.469  1.00  0.00           C  
HETATM   32  C26 UNL     1       2.584   1.271  -1.036  1.00  0.00           C  
HETATM   33  O2  UNL     1       2.493   2.407  -1.647  1.00  0.00           O  
HETATM   34  N4  UNL     1       3.735   0.960  -0.295  1.00  0.00           N  
HETATM   35  C27 UNL     1       4.750   1.987  -0.204  1.00  0.00           C  
HETATM   36  C28 UNL     1       4.910   2.811   0.861  1.00  0.00           C  
HETATM   37  C29 UNL     1       5.936   3.761   0.825  1.00  0.00           C  
HETATM   38  C30 UNL     1       6.782   3.875  -0.266  1.00  0.00           C  
HETATM   39  C31 UNL     1       7.805   4.822  -0.298  1.00  0.00           C  
HETATM   40  C32 UNL     1       8.651   4.938  -1.380  1.00  0.00           C  
HETATM   41  C33 UNL     1       8.484   4.090  -2.473  1.00  0.00           C  
HETATM   42  C34 UNL     1       7.463   3.164  -2.411  1.00  0.00           C  
HETATM   43  C35 UNL     1       6.610   3.033  -1.341  1.00  0.00           C  
HETATM   44  C36 UNL     1       5.595   2.098  -1.299  1.00  0.00           C  
HETATM   45  C37 UNL     1       4.072  -0.255   0.344  1.00  0.00           C  
HETATM   46  C38 UNL     1       3.304  -0.797   1.337  1.00  0.00           C  
HETATM   47  C39 UNL     1       3.708  -1.989   1.914  1.00  0.00           C  
HETATM   48  C40 UNL     1       4.859  -2.626   1.507  1.00  0.00           C  
HETATM   49  C41 UNL     1       5.273  -3.825   2.089  1.00  0.00           C  
HETATM   50  C42 UNL     1       6.423  -4.473   1.699  1.00  0.00           C  
HETATM   51  C43 UNL     1       7.189  -3.911   0.695  1.00  0.00           C  
HETATM   52  C44 UNL     1       6.827  -2.731   0.086  1.00  0.00           C  
HETATM   53  C45 UNL     1       5.663  -2.109   0.507  1.00  0.00           C  
HETATM   54  C46 UNL     1       5.248  -0.931  -0.053  1.00  0.00           C  
HETATM   55  H1  UNL     1       0.575  -0.295  -2.997  1.00  0.00           H  
HETATM   56  H2  UNL     1       1.640   0.989  -3.145  1.00  0.00           H  
HETATM   57  H3  UNL     1       1.609  -0.671  -1.094  1.00  0.00           H  
HETATM   58  H4  UNL     1       0.122   1.983  -0.450  1.00  0.00           H  
HETATM   59  H5  UNL     1       0.640   0.812   0.767  1.00  0.00           H  
HETATM   60  H6  UNL     1      -1.078  -3.377   2.111  1.00  0.00           H  
HETATM   61  H7  UNL     1      -0.783  -1.660   2.445  1.00  0.00           H  
HETATM   62  H8  UNL     1      -3.483  -3.029   1.866  1.00  0.00           H  
HETATM   63  H9  UNL     1      -2.559  -1.600   4.233  1.00  0.00           H  
HETATM   64  H10 UNL     1      -3.762  -2.829   4.033  1.00  0.00           H  
HETATM   65  H11 UNL     1      -5.927   0.496   2.699  1.00  0.00           H  
HETATM   66  H12 UNL     1      -6.803   2.804   2.773  1.00  0.00           H  
HETATM   67  H13 UNL     1      -6.939   5.023   1.889  1.00  0.00           H  
HETATM   68  H14 UNL     1      -6.285   6.690   0.196  1.00  0.00           H  
HETATM   69  H15 UNL     1      -4.756   6.050  -1.575  1.00  0.00           H  
HETATM   70  H16 UNL     1      -3.869   3.695  -1.649  1.00  0.00           H  
HETATM   71  H17 UNL     1      -3.728   1.507  -0.787  1.00  0.00           H  
HETATM   72  H18 UNL     1      -3.819  -0.651  -1.716  1.00  0.00           H  
HETATM   73  H19 UNL     1      -4.635  -2.432  -3.238  1.00  0.00           H  
HETATM   74  H20 UNL     1      -5.832  -4.445  -3.657  1.00  0.00           H  
HETATM   75  H21 UNL     1      -7.200  -6.329  -2.844  1.00  0.00           H  
HETATM   76  H22 UNL     1      -7.767  -6.435  -0.464  1.00  0.00           H  
HETATM   77  H23 UNL     1      -6.966  -4.649   1.127  1.00  0.00           H  
HETATM   78  H24 UNL     1      -5.765  -2.619   1.507  1.00  0.00           H  
HETATM   79  H25 UNL     1       4.255   2.723   1.705  1.00  0.00           H  
HETATM   80  H26 UNL     1       6.100   4.433   1.644  1.00  0.00           H  
HETATM   81  H27 UNL     1       7.936   5.476   0.542  1.00  0.00           H  
HETATM   82  H28 UNL     1       9.451   5.667  -1.420  1.00  0.00           H  
HETATM   83  H29 UNL     1       9.147   4.174  -3.333  1.00  0.00           H  
HETATM   84  H30 UNL     1       7.344   2.514  -3.263  1.00  0.00           H  
HETATM   85  H31 UNL     1       5.498   1.459  -2.171  1.00  0.00           H  
HETATM   86  H32 UNL     1       2.382  -0.313   1.697  1.00  0.00           H  
HETATM   87  H33 UNL     1       3.113  -2.456   2.715  1.00  0.00           H  
HETATM   88  H34 UNL     1       4.646  -4.248   2.881  1.00  0.00           H  
HETATM   89  H35 UNL     1       6.737  -5.419   2.168  1.00  0.00           H  
HETATM   90  H36 UNL     1       8.106  -4.383   0.350  1.00  0.00           H  
HETATM   91  H37 UNL     1       7.434  -2.280  -0.714  1.00  0.00           H  
HETATM   92  H38 UNL     1       5.862  -0.498  -0.845  1.00  0.00           H  
CONECT    1    2   55   56
CONECT    2    3   32   57
CONECT    3    4   58   59
CONECT    4    5
CONECT    5    6
CONECT    6    7   60   61
CONECT    7    8    9   62
CONECT    8   63   64
CONECT    9   10   10   11
CONECT   11   12   22
CONECT   12   13   13   21
CONECT   13   14   65
CONECT   14   15   15   66
CONECT   15   16   20
CONECT   16   17   17   67
CONECT   17   18   68
CONECT   18   19   19   69
CONECT   19   20   70
CONECT   20   21   21
CONECT   21   71
CONECT   22   23   23   31
CONECT   23   24   72
CONECT   24   25   25   73
CONECT   25   26   30
CONECT   26   27   27   74
CONECT   27   28   75
CONECT   28   29   29   76
CONECT   29   30   77
CONECT   30   31   31
CONECT   31   78
CONECT   32   33   33   34
CONECT   34   35   45
CONECT   35   36   36   44
CONECT   36   37   79
CONECT   37   38   38   80
CONECT   38   39   43
CONECT   39   40   40   81
CONECT   40   41   82
CONECT   41   42   42   83
CONECT   42   43   84
CONECT   43   44   44
CONECT   44   85
CONECT   45   46   46   54
CONECT   46   47   86
CONECT   47   48   48   87
CONECT   48   49   53
CONECT   49   50   50   88
CONECT   50   51   89
CONECT   51   52   52   90
CONECT   52   53   91
CONECT   53   54   54
CONECT   54   92
END

HMDB0255371
     RDKit          3D
2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N...
 92 99  0  0  0  0  0  0  0  0999 V2000
    0.8692    0.5977   -2.5580 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016    0.3931   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841    0.8774   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377   -0.0421   -0.4612 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -2.0544    0.1211 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -2.3435    1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731   -2.1952    2.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174   -2.4859    3.7322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295   -0.8552    2.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1241    0.0287    2.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2903   -0.5219    0.9763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7384    0.8264    0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202    1.2110    1.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1270    2.4982    2.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7678    3.4330    1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2628    4.7228    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9014    5.6618    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0359    5.3004   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5492    4.0040   -0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9103    3.0708    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3991    1.7690    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7219   -1.4976    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4174   -1.4584   -1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8772   -2.4619   -2.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6445   -3.5121   -1.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0946   -4.5074   -2.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8604   -5.5646   -2.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1648   -5.5986   -0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7240   -4.6177    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9547   -3.5561   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5024   -2.5705    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837    1.2705   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    2.4074   -1.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349    0.9604   -0.2946 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499    1.9874   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097    2.8110    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9355    3.7610    0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7820    3.8750   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8051    4.8219   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6510    4.9383   -1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4838    4.0900   -2.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4625    3.1641   -2.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098    3.0334   -1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948    2.0976   -1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724   -0.2548    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3039   -0.7975    1.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076   -1.9888    1.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587   -2.6257    1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2729   -3.8252    2.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4227   -4.4732    1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1885   -3.9111    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8269   -2.7312    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6628   -2.1092    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481   -0.9305   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749   -0.2955   -2.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396    0.9885   -3.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092   -0.6710   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217    1.9827   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398    0.8123    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780   -3.3767    2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827   -1.6603    2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834   -3.0295    1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593   -1.5996    4.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623   -2.8288    4.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9265    0.4960    2.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8032    2.8039    2.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9386    5.0234    1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2850    6.6899    0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7563    6.0504   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8686    3.6953   -1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284    1.5068   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8194   -0.6509   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347   -2.4319   -3.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8315   -4.4446   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1996   -6.3286   -2.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7671   -6.4351   -0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9658   -4.6485    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7649   -2.6192    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552    2.7228    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0999    4.4330    1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9364    5.4764    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4506    5.6668   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1474    4.1738   -3.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3441    2.5143   -3.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4985    1.4586   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -0.3133    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127   -2.4557    2.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460   -4.2483    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7366   -5.4189    2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1056   -4.3834    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337   -2.2796   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8623   -0.4976   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
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  9 10  2  0
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 20 21  2  0
 11 22  1  0
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  2 32  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulphanyl]-N,N-dinaphthalen-2-ylpropanamide	Generator
2-Amino-3-({2-amino-2-[bis(naphthalen-2-yl)carbamoyl]ethyl}disulphanyl)-N,N-bis(naphthalen-2-yl)propanamide	HMDB

Chemical Formula

C₄₆H₃₈N₄O₂S₂

Average Molecular Weight

742.96

Monoisotopic Molecular Weight

742.243618828

IUPAC Name

2-amino-3-({2-amino-2-[bis(naphthalen-2-yl)carbamoyl]ethyl}disulfanyl)-N,N-bis(naphthalen-2-yl)propanamide

Traditional Name

2-amino-3-({2-amino-2-[bis(naphthalen-2-yl)carbamoyl]ethyl}disulfanyl)-N,N-bis(naphthalen-2-yl)propanamide

CAS Registry Number

Not Available

SMILES

NC(CSSCC(N)C(=O)N(C1=CC2=CC=CC=C2C=C1)C1=CC2=CC=CC=C2C=C1)C(=O)N(C1=CC2=CC=CC=C2C=C1)C1=CC2=CC=CC=C2C=C1

InChI Identifier

InChI=1S/C46H38N4O2S2/c47-43(45(51)49(39-21-17-31-9-1-5-13-35(31)25-39)40-22-18-32-10-2-6-14-36(32)26-40)29-53-54-30-44(48)46(52)50(41-23-19-33-11-3-7-15-37(33)27-41)42-24-20-34-12-4-8-16-38(34)28-42/h1-28,43-44H,29-30,47-48H2

InChI Key

BWUAPPCDSBVNTK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Cysteine or derivatives
Naphthalene
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Organic disulfide
Dialkyldisulfide
Sulfenyl compound
Organic nitrogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	6.87	ALOGPS
logP	8.5	ChemAxon
logS	-8.3	ALOGPS
pKa (Strongest Acidic)	14.52	ChemAxon
pKa (Strongest Basic)	8.08	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.66 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	223.01 m³·mol⁻¹	ChemAxon
Polarizability	81.64 Å³	ChemAxon
Number of Rings	8	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]+	255.833	30932474
DeepCCS	[M-H]-	254.008	30932474
DeepCCS	[M-2H]-	288.014	30932474
DeepCCS	[M+Na]+	261.788	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N,N-dinaphthalen-2-ylpropanamide	NC(CSSCC(N)C(=O)N(C1=CC2=CC=CC=C2C=C1)C1=CC2=CC=CC=C2C=C1)C(=O)N(C1=CC2=CC=CC=C2C=C1)C1=CC2=CC=CC=C2C=C1	7944.4	Standard polar	33892256
2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N,N-dinaphthalen-2-ylpropanamide	NC(CSSCC(N)C(=O)N(C1=CC2=CC=CC=C2C=C1)C1=CC2=CC=CC=C2C=C1)C(=O)N(C1=CC2=CC=CC=C2C=C1)C1=CC2=CC=CC=C2C=C1	5810.2	Standard non polar	33892256
2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N,N-dinaphthalen-2-ylpropanamide	NC(CSSCC(N)C(=O)N(C1=CC2=CC=CC=C2C=C1)C1=CC2=CC=CC=C2C=C1)C(=O)N(C1=CC2=CC=CC=C2C=C1)C1=CC2=CC=CC=C2C=C1	7315.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N,N-dinaphthalen-2-ylpropanamide,1TMS,isomer #1	C[Si](C)(C)NC(CSSCC(N)C(=O)N(C1=CC=C2C=CC=CC2=C1)C1=CC=C2C=CC=CC2=C1)C(=O)N(C1=CC=C2C=CC=CC2=C1)C1=CC=C2C=CC=CC2=C1	6764.1	Semi standard non polar	33892256
2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N,N-dinaphthalen-2-ylpropanamide,1TMS,isomer #1	C[Si](C)(C)NC(CSSCC(N)C(=O)N(C1=CC=C2C=CC=CC2=C1)C1=CC=C2C=CC=CC2=C1)C(=O)N(C1=CC=C2C=CC=CC2=C1)C1=CC=C2C=CC=CC2=C1	6024.9	Standard non polar	33892256
2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N,N-dinaphthalen-2-ylpropanamide,1TMS,isomer #1	C[Si](C)(C)NC(CSSCC(N)C(=O)N(C1=CC=C2C=CC=CC2=C1)C1=CC=C2C=CC=CC2=C1)C(=O)N(C1=CC=C2C=CC=CC2=C1)C1=CC=C2C=CC=CC2=C1	9779.6	Standard polar	33892256
2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N,N-dinaphthalen-2-ylpropanamide,2TMS,isomer #1	C[Si](C)(C)NC(CSSCC(N[Si](C)(C)C)C(=O)N(C1=CC=C2C=CC=CC2=C1)C1=CC=C2C=CC=CC2=C1)C(=O)N(C1=CC=C2C=CC=CC2=C1)C1=CC=C2C=CC=CC2=C1	6742.5	Semi standard non polar	33892256
2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N,N-dinaphthalen-2-ylpropanamide,2TMS,isomer #1	C[Si](C)(C)NC(CSSCC(N[Si](C)(C)C)C(=O)N(C1=CC=C2C=CC=CC2=C1)C1=CC=C2C=CC=CC2=C1)C(=O)N(C1=CC=C2C=CC=CC2=C1)C1=CC=C2C=CC=CC2=C1	6009.4	Standard non polar	33892256
2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N,N-dinaphthalen-2-ylpropanamide,2TMS,isomer #1	C[Si](C)(C)NC(CSSCC(N[Si](C)(C)C)C(=O)N(C1=CC=C2C=CC=CC2=C1)C1=CC=C2C=CC=CC2=C1)C(=O)N(C1=CC=C2C=CC=CC2=C1)C1=CC=C2C=CC=CC2=C1	8933.0	Standard polar	33892256
2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N,N-dinaphthalen-2-ylpropanamide,2TMS,isomer #2	C[Si](C)(C)N(C(CSSCC(N)C(=O)N(C1=CC=C2C=CC=CC2=C1)C1=CC=C2C=CC=CC2=C1)C(=O)N(C1=CC=C2C=CC=CC2=C1)C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C	6814.9	Semi standard non polar	33892256
2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N,N-dinaphthalen-2-ylpropanamide,2TMS,isomer #2	C[Si](C)(C)N(C(CSSCC(N)C(=O)N(C1=CC=C2C=CC=CC2=C1)C1=CC=C2C=CC=CC2=C1)C(=O)N(C1=CC=C2C=CC=CC2=C1)C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C	5981.6	Standard non polar	33892256
2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N,N-dinaphthalen-2-ylpropanamide,2TMS,isomer #2	C[Si](C)(C)N(C(CSSCC(N)C(=O)N(C1=CC=C2C=CC=CC2=C1)C1=CC=C2C=CC=CC2=C1)C(=O)N(C1=CC=C2C=CC=CC2=C1)C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C	9292.0	Standard polar	33892256
2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N,N-dinaphthalen-2-ylpropanamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CSSCC(N)C(=O)N(C1=CC=C2C=CC=CC2=C1)C1=CC=C2C=CC=CC2=C1)C(=O)N(C1=CC=C2C=CC=CC2=C1)C1=CC=C2C=CC=CC2=C1	6989.0	Semi standard non polar	33892256
2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N,N-dinaphthalen-2-ylpropanamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CSSCC(N)C(=O)N(C1=CC=C2C=CC=CC2=C1)C1=CC=C2C=CC=CC2=C1)C(=O)N(C1=CC=C2C=CC=CC2=C1)C1=CC=C2C=CC=CC2=C1	6159.9	Standard non polar	33892256
2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N,N-dinaphthalen-2-ylpropanamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CSSCC(N)C(=O)N(C1=CC=C2C=CC=CC2=C1)C1=CC=C2C=CC=CC2=C1)C(=O)N(C1=CC=C2C=CC=CC2=C1)C1=CC=C2C=CC=CC2=C1	9579.4	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76061591

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 2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N,N-dinaphthalen-2-ylpropanamide (HMDB0255371)

MOL for HMDB0255371 (2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N,N-dinaphthalen-2-ylpropanamide)

3D MOL for HMDB0255371 (2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N,N-dinaphthalen-2-ylpropanamide)

3D SDF for HMDB0255371 (2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N,N-dinaphthalen-2-ylpropanamide)

3D-SDF for HMDB0255371 (2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N,N-dinaphthalen-2-ylpropanamide)

PDB for HMDB0255371 (2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N,N-dinaphthalen-2-ylpropanamide)

3D PDB for HMDB0255371 (2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N,N-dinaphthalen-2-ylpropanamide)

SMILES for HMDB0255371 (2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N,N-dinaphthalen-2-ylpropanamide)

INCHI for HMDB0255371 (2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N,N-dinaphthalen-2-ylpropanamide)

Structure for HMDB0255371 (2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N,N-dinaphthalen-2-ylpropanamide)

3D Structure for HMDB0255371 (2-Amino-3-[[(2R)-2-amino-3-(dinaphthalen-2-ylamino)-3-oxopropyl]disulfanyl]-N,N-dinaphthalen-2-ylpropanamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized