NP-MRD: Showing NP-Card for Leupeptin Pr (NP0021596)

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Record Information

Version

2.0

Created at

2021-01-06 06:52:59 UTC

Updated at

2021-07-15 17:36:46 UTC

NP-MRD ID

NP0021596

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Leupeptin Pr

Provided By

NPAtlas

Description

Leupeptin Pr 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-hydroxypropylidene)amino]-4-methylpentanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105173D          

 71 70  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242105173D          

 71 70  0  0  0  0            999 V2000
   -6.6246    4.2105    1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4172    4.0513    0.7390 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.2828   -0.4954    0.7409 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.2601    0.8947    0.1333 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.2535    1.6786    2.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642   -0.1971   -0.3009 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3840    0.0870   -1.0463 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3728    0.9582   -0.3550 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.2310   -0.1072   -1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021596

> <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])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/C21H40N6O4/c1-6-18(29)26-16(10-13(2)3)20(31)27-17(11-14(4)5)19(30)25-15(12-28)8-7-9-24-21(22)23/h12-17H,6-11H2,1-5H3,(H,25,30)(H,26,29)(H,27,31)(H4,22,23,24)/t15-,16+,17+/m1/s1

> <INCHI_KEY>
BFUKWVVFVGUARP-BSOSBYQFSA-N

> <FORMULA>
C21H40N6O4

> <MOLECULAR_WEIGHT>
440.589

> <EXACT_MASS>
440.311103792

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
49.96290976295745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2R)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]-4-methyl-2-[(2S)-4-methyl-2-propanamidopentanamido]pentanamide

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.045572464286572044

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.090221948868045

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.381448314434465

> <JCHEM_PKA_STRONGEST_BASIC>
11.271970404170627

> <JCHEM_POLAR_SURFACE_AREA>
168.77

> <JCHEM_REFRACTIVITY>
118.71759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2R)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]-4-methyl-2-[(2S)-4-methyl-2-propanamidopentanamido]pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 70  0  0  0  0  0  0  0  0999 V2000
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   -5.4172    4.0513    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0097   -1.8458   -1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647   -1.7358   -3.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840    0.3906    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0579   -1.9495    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4488   -2.3573    2.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802    0.2188    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    0.8791   -0.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2601    0.8947    0.1333 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7593    1.7825    1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    1.6786    2.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642   -0.1971   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840    0.0870   -1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3728    0.9582   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    1.0255   -1.2521 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8488   -1.2927   -3.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615   -2.8442   -3.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3169   -3.1795    3.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775   -0.3938    1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409    1.4233   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186    2.5277    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935   -0.9368   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926   -0.7927    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0939    0.5428   -2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8482   -0.9069   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7259    0.6308    0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    2.0166   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1776    1.1198    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6341   -0.5699    0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2310   -0.1072   -1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3539    1.6743   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  6 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  5 37  1  0
  6 38  1  1
  7 39  1  0
  7 40  1  0
  8 41  1  1
  9 42  1  0
  9 43  1  0
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 10 45  1  0
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 13 48  1  0
 14 49  1  1
 15 50  1  0
 15 51  1  0
 16 52  1  6
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 21 59  1  0
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 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  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      -6.625   4.210   1.633  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.417   4.051   0.739  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.164   2.611   0.552  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.914   1.778   1.111  0.00  0.00           O+0
HETATM    5  N   UNK     0      -4.101   2.138  -0.238  0.00  0.00           N+0
HETATM    6  C   UNK     0      -3.854   0.698  -0.420  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.948   0.228  -1.814  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.838  -1.266  -1.898  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.010  -1.846  -1.085  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.965  -1.736  -3.351  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.584   0.391   0.287  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.506   0.821   1.523  0.00  0.00           O+0
HETATM   13  N   UNK     0      -1.445  -0.272  -0.135  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.283  -0.495   0.741  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.058  -1.950   0.832  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.075  -2.788   1.389  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.628  -4.227   1.438  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.449  -2.357   2.769  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.880   0.219   0.154  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.700   0.879  -0.912  0.00  0.00           O+0
HETATM   21  N   UNK     0       2.125   0.143   0.784  0.00  0.00           N+0
HETATM   22  C   UNK     0       3.260   0.895   0.133  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.759   1.783   1.211  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.253   1.679   2.349  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.164  -0.197  -0.301  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.384   0.087  -1.046  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.373   0.958  -0.355  0.00  0.00           C+0
HETATM   28  N   UNK     0       7.562   1.026  -1.252  0.00  0.00           N+0
HETATM   29  C   UNK     0       8.707   0.745  -0.759  0.00  0.00           C+0
HETATM   30  N   UNK     0       8.846   0.381   0.595  0.00  0.00           N+0
HETATM   31  N   UNK     0       9.864   0.794  -1.569  0.00  0.00           N+0
HETATM   32  H   UNK     0      -6.356   4.058   2.714  0.00  0.00           H+0
HETATM   33  H   UNK     0      -7.088   5.206   1.578  0.00  0.00           H+0
HETATM   34  H   UNK     0      -7.371   3.418   1.396  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.574   4.553   1.296  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.600   4.586  -0.213  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.449   2.781  -0.724  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.649   0.168   0.172  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.215   0.732  -2.502  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.945   0.567  -2.247  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.965  -1.752  -1.502  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.684  -1.854  -0.030  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.261  -2.872  -1.430  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.844  -1.140  -1.202  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.035  -1.435  -3.856  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.849  -1.293  -3.838  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.061  -2.844  -3.290  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.315  -0.608  -1.096  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.480  -0.088   1.746  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.918  -2.081   1.520  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.382  -2.374  -0.147  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.908  -2.724   0.662  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.393  -4.346   1.853  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.320  -4.767   2.124  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.690  -4.712   0.437  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.873  -1.505   3.156  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.542  -2.101   2.799  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.317  -3.180   3.529  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.277  -0.394   1.649  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.841   1.423  -0.734  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.519   2.528   1.145  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.494  -0.937  -0.857  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.393  -0.793   0.662  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.094   0.543  -2.057  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.848  -0.907  -1.330  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.726   0.631   0.613  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.978   2.017  -0.328  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.178   1.120   1.268  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.634  -0.570   0.924  0.00  0.00           H+0
HETATM   70  H   UNK     0      10.231  -0.107  -1.950  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.354   1.674  -1.793  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3   35   36                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   37                                                  
CONECT    6    5    7   11   38                                             
CONECT    7    6    8   39   40                                             
CONECT    8    7    9   10   41                                             
CONECT    9    8   42   43   44                                             
CONECT   10    8   45   46   47                                             
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   48                                                  
CONECT   14   13   15   19   49                                             
CONECT   15   14   16   50   51                                             
CONECT   16   15   17   18   52                                             
CONECT   17   16   53   54   55                                             
CONECT   18   16   56   57   58                                             
CONECT   19   14   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   59                                                  
CONECT   22   21   23   25   60                                             
CONECT   23   22   24   61                                                  
CONECT   24   23                                                            
CONECT   25   22   26   62   63                                             
CONECT   26   25   27   64   65                                             
CONECT   27   26   28   66   67                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   68   69                                                  
CONECT   31   29   70   71                                                  
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    2                                                            
CONECT   36    2                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  140    0
END

RDKit          3D

71 70  0  0  0  0  0  0  0  0999 V2000
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   -5.0097   -1.8458   -1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5840    0.3906    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056    0.8212    1.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0579   -1.9495    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2310   -0.1072   -1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3539    1.6743   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  6  7  1  0
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  5 37  1  0
  6 38  1  1
  7 39  1  0
  7 40  1  0
  8 41  1  1
  9 42  1  0
  9 43  1  0
  9 44  1  0
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 17 55  1  0
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 18 57  1  0
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 21 59  1  0
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 25 62  1  0
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 26 64  1  0
 26 65  1  0
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 27 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  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-hydroxypropylidene)amino]-4-methylpentanimidate	Generator

Chemical Formula

C₂₁H₄₀N₆O₄

Average Mass

440.5890 Da

Monoisotopic Mass

440.31110 Da

IUPAC Name

(2S)-N-[(2R)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]-4-methyl-2-[(2S)-4-methyl-2-propanamidopentanamido]pentanamide

Traditional Name

(2S)-N-[(2R)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]-4-methyl-2-[(2S)-4-methyl-2-propanamidopentanamido]pentanamide

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H40N6O4/c1-6-18(29)26-16(10-13(2)3)20(31)27-17(11-14(4)5)19(30)25-15(12-28)8-7-9-24-21(22)23/h12-17H,6-11H2,1-5H3,(H,25,30)(H,26,29)(H,27,31)(H4,22,23,24)/t15?,16-,17-/m0/s1

InChI Key

BFUKWVVFVGUARP-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

Classification

Not classified

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	0.7	ALOGPS
logP	0.046	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.38	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	15	ChemAxon
Refractivity	118.72 m³·mol⁻¹	ChemAxon
Polarizability	49.96 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

NPA013087

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

62972100

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13209091

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Leupeptin Pr (NP0021596)

MOL for NP0021596 (Leupeptin Pr)

3D MOL for NP0021596 (Leupeptin Pr)

3D SDF for NP0021596 (Leupeptin Pr)

3D-SDF for NP0021596 (Leupeptin Pr)

PDB for NP0021596 (Leupeptin Pr)

3D PDB for NP0021596 (Leupeptin Pr)

SMILES for NP0021596 (Leupeptin Pr)

INCHI for NP0021596 (Leupeptin Pr)

Structure for NP0021596 (Leupeptin Pr)

3D Structure for NP0021596 (Leupeptin Pr)