NP-MRD: Showing NP-Card for Xenortide A (NP0007755)

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Record Information

Version

2.0

Created at

2020-12-09 04:33:04 UTC

Updated at

2021-07-15 16:58:27 UTC

NP-MRD ID

NP0007755

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Xenortide A

Provided By

NPAtlas

Description

(2S)-2-[(2S)-N,4-dimethyl-2-(methylamino)pentanamido]-3-phenyl-N-(2-phenylethyl)propanimidic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Xenortide A is found in Xenorhabdus and Xenorhabdus nematophila. Based on a literature review very few articles have been published on (2S)-2-[(2S)-N,4-dimethyl-2-(methylamino)pentanamido]-3-phenyl-N-(2-phenylethyl)propanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306242119023D          

 65 66  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END

  Mrv1652306242119023D          

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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 12 20  1  0  0  0  0
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 29 64  1  0  0  0  0
 30 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007755

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H35N3O2/c1-19(2)17-22(26-3)25(30)28(4)23(18-21-13-9-6-10-14-21)24(29)27-16-15-20-11-7-5-8-12-20/h5-14,19,22-23,26H,15-18H2,1-4H3,(H,27,29)/t22-,23-/m0/s1

> <INCHI_KEY>
UAFFXYUNGBKFSK-GOTSBHOMSA-N

> <FORMULA>
C25H35N3O2

> <MOLECULAR_WEIGHT>
409.574

> <EXACT_MASS>
409.272927379

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.64559832017532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N,4-dimethyl-2-(methylamino)-N-[(1S)-2-phenyl-1-[(2-phenylethyl)carbamoyl]ethyl]pentanamide

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.8813304456666655

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.805916851625362

> <JCHEM_PKA_STRONGEST_BASIC>
8.824874553947472

> <JCHEM_POLAR_SURFACE_AREA>
61.440000000000005

> <JCHEM_REFRACTIVITY>
121.84510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N,4-dimethyl-2-(methylamino)-N-[(1S)-2-phenyl-1-[(2-phenylethyl)carbamoyl]ethyl]pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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  5 38  1  6
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 30 65  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.576  -0.809   2.058  0.00  0.00           C+0
HETATM    2  N   UNK     0      -3.861  -0.213   0.984  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.448  -0.157   1.199  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.906  -1.555   1.259  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.106  -2.373   0.022  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.510  -2.607  -0.397  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.464  -3.750   0.235  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.755   0.580   0.088  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.309   0.528  -1.041  0.00  0.00           O+0
HETATM   10  N   UNK     0      -0.552   1.300   0.277  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.095   1.409   1.570  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.042   1.960  -0.854  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.280   3.431  -0.693  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.908   4.247  -0.449  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.717   4.753  -1.438  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.797   5.518  -1.098  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.126   5.816   0.209  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.328   5.318   1.208  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.238   4.547   0.873  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.326   1.324  -1.197  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.134   1.854  -2.036  0.00  0.00           O+0
HETATM   22  N   UNK     0       1.710   0.105  -0.612  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.999  -0.515  -0.961  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.128  -1.778  -0.181  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.376  -2.508  -0.439  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.429  -3.461  -1.433  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.599  -4.165  -1.704  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.739  -3.911  -0.967  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.700  -2.962   0.029  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.518  -2.270   0.282  0.00  0.00           C+0
HETATM   31  H   UNK     0      -5.232   0.002   2.512  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.951  -1.167   2.890  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.345  -1.570   1.736  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.299   0.663   0.687  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.249   0.311   2.179  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.326  -2.076   2.162  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.806  -1.476   1.516  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.590  -1.895  -0.867  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.072  -1.724  -0.748  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.568  -3.328  -1.277  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.134  -3.104   0.382  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.942  -4.425  -0.534  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.626  -4.089   1.256  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.387  -3.741  -0.016  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.369   0.477   2.054  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.992   2.060   1.527  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.600   1.913   2.312  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.618   1.762  -1.752  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.072   3.570   0.082  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.737   3.785  -1.644  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.488   4.540  -2.453  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.462   5.938  -1.855  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.980   6.420   0.479  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.543   5.522   2.252  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.630   4.186   1.690  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.106  -0.384   0.054  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.042  -0.687  -2.053  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.772   0.242  -0.715  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.033  -1.637   0.905  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.260  -2.433  -0.479  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.555  -3.685  -2.029  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.670  -4.915  -2.476  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.685  -4.446  -1.149  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.565  -2.728   0.632  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.524  -1.536   1.067  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3   34                                                  
CONECT    3    2    4    8   35                                             
CONECT    4    3    5   36   37                                             
CONECT    5    4    6    7   38                                             
CONECT    6    5   39   40   41                                             
CONECT    7    5   42   43   44                                             
CONECT    8    3    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10   45   46   47                                             
CONECT   12   10   13   20   48                                             
CONECT   13   12   14   49   50                                             
CONECT   14   13   15   19                                                  
CONECT   15   14   16   51                                                  
CONECT   16   15   17   52                                                  
CONECT   17   16   18   53                                                  
CONECT   18   17   19   54                                                  
CONECT   19   18   14   55                                                  
CONECT   20   12   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   56                                                  
CONECT   23   22   24   57   58                                             
CONECT   24   23   25   59   60                                             
CONECT   25   24   26   30                                                  
CONECT   26   25   27   61                                                  
CONECT   27   26   28   62                                                  
CONECT   28   27   29   63                                                  
CONECT   29   28   30   64                                                  
CONECT   30   29   25   65                                                  
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
CONECT   65   30                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  132    0
END

RDKit          3D

65 66  0  0  0  0  0  0  0  0999 V2000
   -4.5758   -0.8094    2.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608   -0.2133    0.9837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479   -0.1568    1.1989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9060   -1.5546    1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058   -2.3727    0.0216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5105   -2.6066   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643   -3.7503    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553    0.5800    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    0.5279   -1.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5523    1.2997    0.2766 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949    1.4086    1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419    1.9598   -0.8541 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2796    3.4314   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078    4.2472   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166    4.7529   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973    5.5183   -1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1259    5.8156    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282    5.3179    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384    4.5472    0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258    1.3236   -1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.8540   -2.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098    0.1054   -0.6123 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989   -0.5153   -0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277   -1.7779   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763   -2.5082   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292   -3.4611   -1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5987   -4.1647   -1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7395   -3.9112   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001   -2.9621    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5175   -2.2702    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2320    0.0015    2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9515   -1.1666    2.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3453   -1.5699    1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2994    0.6629    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    0.3110    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259   -2.0757    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063   -1.4760    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904   -1.8945   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716   -1.7238   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683   -3.3283   -1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337   -3.1045    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419   -4.4245   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261   -4.0887    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -3.7413   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686    0.4768    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915    2.0600    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    1.9134    2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    1.7620   -1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    3.5696    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368    3.7851   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885    4.5399   -2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4622    5.9381   -1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9799    6.4195    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434    5.5222    2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299    4.1856    1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -0.3836    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -0.6867   -2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715    0.2418   -0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327   -1.6367    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599   -2.4333   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551   -3.6850   -2.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699   -4.9150   -2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849   -4.4456   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5648   -2.7282    0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236   -1.5362    1.0666 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
  5  7  1  0
  3  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  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
 12 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
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 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 19 14  1  0
 30 25  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  1
  4 36  1  0
  4 37  1  0
  5 38  1  6
  6 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
 11 45  1  0
 11 46  1  0
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 13 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-[(2S)-N,4-Dimethyl-2-(methylamino)pentanamido]-3-phenyl-N-(2-phenylethyl)propanimidate	Generator

Chemical Formula

C₂₅H₃₅N₃O₂

Average Mass

409.5740 Da

Monoisotopic Mass

409.27293 Da

IUPAC Name

(2S)-N,4-dimethyl-2-(methylamino)-N-[(1S)-2-phenyl-1-[(2-phenylethyl)carbamoyl]ethyl]pentanamide

Traditional Name

(2S)-N,4-dimethyl-2-(methylamino)-N-[(1S)-2-phenyl-1-[(2-phenylethyl)carbamoyl]ethyl]pentanamide

CAS Registry Number

Not Available

SMILES

CN[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)NCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C25H35N3O2/c1-19(2)17-22(26-3)25(30)28(4)23(18-21-13-9-6-10-14-21)24(29)27-16-15-20-11-7-5-8-12-20/h5-14,19,22-23,26H,15-18H2,1-4H3,(H,27,29)/t22-,23-/m0/s1

InChI Key

UAFFXYUNGBKFSK-GOTSBHOMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Xenorhabdus	NPAtlas	18491867
Xenorhabdus nematophila	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Xenorhabdus nematophilus	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Phenylalanine or derivatives
Leucine or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
Fatty amide
N-acyl-amine
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Amine
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	3.34	ALOGPS
logP	3.88	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	15.81	ChemAxon
pKa (Strongest Basic)	8.82	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	61.44 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	121.85 m³·mol⁻¹	ChemAxon
Polarizability	47.65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA010726

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24701892

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24900168

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Xenortide A (NP0007755)

MOL for NP0007755 (Xenortide A)

3D MOL for NP0007755 (Xenortide A)

3D SDF for NP0007755 (Xenortide A)

3D-SDF for NP0007755 (Xenortide A)

PDB for NP0007755 (Xenortide A)

3D PDB for NP0007755 (Xenortide A)

SMILES for NP0007755 (Xenortide A)

INCHI for NP0007755 (Xenortide A)

Structure for NP0007755 (Xenortide A)

3D Structure for NP0007755 (Xenortide A)