NP-MRD: Showing NP-Card for Leupeptin Ac (NP0021595)

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Record Information

Version

2.0

Created at

2021-01-06 06:52:56 UTC

Updated at

2021-07-15 17:36:46 UTC

NP-MRD ID

NP0021595

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Leupeptin Ac

Provided By

NPAtlas

Description

Leupeptin Ac is found in Streptomyces and Streptomyces roseus. Based on a literature review very few articles have been published on (2S)-N-[(1S)-1-[(5-carbamimidamido-1-oxopentan-2-yl)-C-hydroxycarbonimidoyl]-3-methylbutyl]-2-[(1-hydroxyethylidene)amino]-4-methylpentanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105173D          

 68 67  0  0  0  0            999 V2000
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   -4.4109    1.5588    2.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 68 67  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242105173D          

 68 67  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0021595

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/t15-,16-,17-/m0/s1

> <INCHI_KEY>
GDBQQVLCIARPGH-BSOSBYQFSA-N

> <FORMULA>
C20H38N6O4

> <MOLECULAR_WEIGHT>
426.562

> <EXACT_MASS>
426.295453728

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
47.79647325650657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(1S)-1-{[(2S)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]carbamoyl}-3-methylbutyl]-2-acetamido-4-methylpentanamide

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
-0.6604781463188072

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.073516803876227

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.360982762612512

> <JCHEM_PKA_STRONGEST_BASIC>
11.270556727730929

> <JCHEM_POLAR_SURFACE_AREA>
168.77

> <JCHEM_REFRACTIVITY>
114.09069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
leupeptin

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 26 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 30 68  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      -5.019   2.693   2.950  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.411   1.559   2.142  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.228   0.461   2.688  0.00  0.00           O+0
HETATM    4  N   UNK     0      -4.114   1.820   0.798  0.00  0.00           N+0
HETATM    5  C   UNK     0      -3.563   0.967  -0.190  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.214   1.588  -1.480  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.396   2.205  -2.182  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.480   1.196  -2.500  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.920   2.793  -3.499  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.353   0.168   0.336  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.997   0.406   1.475  0.00  0.00           O+0
HETATM   12  N   UNK     0      -1.785  -0.767  -0.547  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.673  -1.646  -0.109  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.167  -2.987  -0.409  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.474  -4.236  -0.165  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.070  -4.533   1.250  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.513  -4.628  -1.225  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.545  -1.113  -0.665  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.676  -0.135  -1.399  0.00  0.00           O+0
HETATM   20  N   UNK     0       1.770  -1.789  -0.331  0.00  0.00           N+0
HETATM   21  C   UNK     0       3.082  -1.371  -0.792  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.981  -2.403  -1.215  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.704  -3.608  -1.212  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.722  -0.447   0.277  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.097  -0.016  -0.132  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.738   0.901   0.893  0.00  0.00           C+0
HETATM   27  N   UNK     0       4.944   2.128   1.055  0.00  0.00           N+0
HETATM   28  C   UNK     0       5.565   3.234   1.189  0.00  0.00           C+0
HETATM   29  N   UNK     0       6.970   3.318   1.193  0.00  0.00           N+0
HETATM   30  N   UNK     0       4.776   4.413   1.346  0.00  0.00           N+0
HETATM   31  H   UNK     0      -5.151   2.372   3.977  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.986   3.012   2.512  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.251   3.542   2.935  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.370   2.830   0.446  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.301   0.087  -0.295  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.740   0.835  -2.149  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.510   2.424  -1.290  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.769   3.039  -1.572  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.356   1.746  -2.849  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.098   0.497  -3.266  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.765   0.591  -1.621  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.307   2.185  -4.355  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.806   2.731  -3.531  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.272   3.825  -3.675  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.113  -0.877  -1.502  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.644  -1.492   1.009  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.224  -3.029   0.035  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.441  -2.968  -1.529  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.331  -5.059  -0.322  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.666  -5.352   1.323  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.254  -3.619   1.820  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.956  -4.917   1.853  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.452  -5.056  -0.796  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.138  -5.429  -1.938  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.740  -3.770  -1.921  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.742  -2.612   0.275  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.874  -0.647  -1.631  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.988  -2.113  -1.561  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.066   0.438   0.420  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.784  -0.972   1.245  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.752  -0.950  -0.127  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.129   0.501  -1.096  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.727   1.211   0.520  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.885   0.391   1.868  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.469   3.836   0.436  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.540   2.880   1.947  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.922   5.059   2.165  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.046   4.655   0.663  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   34                                                  
CONECT    5    4    6   10   35                                             
CONECT    6    5    7   36   37                                             
CONECT    7    6    8    9   38                                             
CONECT    8    7   39   40   41                                             
CONECT    9    7   42   43   44                                             
CONECT   10    5   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   45                                                  
CONECT   13   12   14   18   46                                             
CONECT   14   13   15   47   48                                             
CONECT   15   14   16   17   49                                             
CONECT   16   15   50   51   52                                             
CONECT   17   15   53   54   55                                             
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   56                                                  
CONECT   21   20   22   24   57                                             
CONECT   22   21   23   58                                                  
CONECT   23   22                                                            
CONECT   24   21   25   59   60                                             
CONECT   25   24   26   61   62                                             
CONECT   26   25   27   63   64                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   65   66                                                  
CONECT   30   28   67   68                                                  
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  134    0
END

RDKit          3D

68 67  0  0  0  0  0  0  0  0999 V2000
   -5.0191    2.6933    2.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109    1.5588    2.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1142    1.8204    0.7977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631    0.9672   -0.1904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2144    1.5884   -1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955    2.2054   -2.1817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4799    1.1961   -2.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9200    2.7935   -3.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526    0.1683    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    0.4056    1.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6725   -1.6455   -0.1089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1665   -2.9868   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741   -4.2362   -0.1649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0702   -4.5330    1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125   -4.6282   -1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -1.1125   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0822   -1.3711   -0.7920 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.7040   -3.6079   -1.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219   -0.4465    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0967   -0.0159   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7376    0.9009    0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    2.1282    1.0554 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9698    3.3184    1.1933 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1511    2.3720    3.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3555    1.7464   -2.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1126   -0.8774   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440   -1.4925    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235   -3.0289    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -2.9680   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306   -5.0595   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660   -5.3519    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -3.6191    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9559   -4.9174    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517   -5.0556   -0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382   -5.4289   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7839   -0.9715    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519   -0.9497   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4689    3.8355    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5396    2.8803    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9216    5.0590    2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    4.6546    0.6628 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  1  0
  7  9  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  6
  6 36  1  0
  6 37  1  0
  7 38  1  1
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 12 45  1  0
 13 46  1  1
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 14 48  1  0
 15 49  1  6
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 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 20 56  1  0
 21 57  1  6
 22 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 30 68  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-N-[(1S)-1-[(5-Carbamimidamido-1-oxopentan-2-yl)-C-hydroxycarbonimidoyl]-3-methylbutyl]-2-[(1-hydroxyethylidene)amino]-4-methylpentanimidate	Generator
Acetyl-L-leucyl-L-leucyl-L-arginal	MeSH
Leupeptin, monoacetate, (S)-isomer	MeSH
Leupeptin, (S)-isomer	MeSH

Chemical Formula

C₂₀H₃₈N₆O₄

Average Mass

426.5620 Da

Monoisotopic Mass

426.29545 Da

IUPAC Name

(2S)-N-[(1S)-1-{[(2S)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]carbamoyl}-3-methylbutyl]-2-acetamido-4-methylpentanamide

Traditional Name

leupeptin

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCN=C(N)N)C=O

InChI Identifier

InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/t15?,16-,17-/m0/s1

InChI Key

GDBQQVLCIARPGH-BSOSBYQFSA-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
Streptomyces	NPAtlas	5347594
Streptomyces roseus	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Guanidine
Carboximidic acid
Carboximidic acid derivative
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Imine
Organic nitrogen compound
Aldehyde
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.28	ALOGPS
logP	-0.66	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.36	ChemAxon
pKa (Strongest Basic)	11.27	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	168.77 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	114.09 m³·mol⁻¹	ChemAxon
Polarizability	47.8 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA017329

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4447481

KEGG Compound ID

C01591

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5284408

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Leupeptin Ac (NP0021595)

MOL for NP0021595 (Leupeptin Ac)

3D MOL for NP0021595 (Leupeptin Ac)

3D SDF for NP0021595 (Leupeptin Ac)

3D-SDF for NP0021595 (Leupeptin Ac)

PDB for NP0021595 (Leupeptin Ac)

3D PDB for NP0021595 (Leupeptin Ac)

SMILES for NP0021595 (Leupeptin Ac)

INCHI for NP0021595 (Leupeptin Ac)

Structure for NP0021595 (Leupeptin Ac)

3D Structure for NP0021595 (Leupeptin Ac)