NP-MRD: Showing NP-Card for (2s)-2-{n-[(s)-(2-imino-1,3-diazinan-4-yl)({[(1s)-3-methyl-1-{[(2s)-1-oxo-3-phenylpropan-2-yl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl})methyl]-(c-hydroxycarbonimidoyl)amino}-3-phenylpropanoic acid (NP0211895)

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Record Information

Version

2.0

Created at

2022-09-05 10:21:51 UTC

Updated at

2022-09-05 10:21:51 UTC

NP-MRD ID

NP0211895

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-{n-[(s)-(2-imino-1,3-diazinan-4-yl)({[(1s)-3-methyl-1-{[(2s)-1-oxo-3-phenylpropan-2-yl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl})methyl]-(c-hydroxycarbonimidoyl)amino}-3-phenylpropanoic acid

Description

Chymostatin 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. (2s)-2-{n-[(s)-(2-imino-1,3-diazinan-4-yl)({[(1s)-3-methyl-1-{[(2s)-1-oxo-3-phenylpropan-2-yl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl})methyl]-(c-hydroxycarbonimidoyl)amino}-3-phenylpropanoic acid is found in Streptomyces lavendulae. (2s)-2-{n-[(s)-(2-imino-1,3-diazinan-4-yl)({[(1s)-3-methyl-1-{[(2s)-1-oxo-3-phenylpropan-2-yl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl})methyl]-(c-hydroxycarbonimidoyl)amino}-3-phenylpropanoic acid was first documented in 2021 (PMID: 34079459). Based on a literature review a small amount of articles have been published on Chymostatin (PMID: 35921955) (PMID: 35910377) (PMID: 35215131) (PMID: 33687310).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052212212D          

 44 46  0  0  1  0            999 V2000
    7.8592   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1460   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 39 44  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052212212D          

 44 46  0  0  1  0            999 V2000
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    8.5737    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  4  0  0  0
 11 13  2  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 25 31  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  4  0  0  0
 32 34  2  0  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0211895

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@H](N=C(O)[C@@H](NC(O)=N[C@@H](CC1=CC=CC=C1)C(O)=O)C1CCNC(=N)N1)C(O)=N[C@@H](CC1=CC=CC=C1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22-,23?,24-,25-,26-/m0/s1

> <INCHI_KEY>
MRXDGVXSWIXTQL-HYHFHBMOSA-N

> <FORMULA>
C31H41N7O6

> <MOLECULAR_WEIGHT>
607.712

> <EXACT_MASS>
607.311832068

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
62.45900140824193

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{N-[(S)-(2-imino-1,3-diazinan-4-yl)({[(1S)-3-methyl-1-{[(2S)-1-oxo-3-phenylpropan-2-yl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl})methyl]-(C-hydroxycarbonimidoyl)amino}-3-phenylpropanoic acid

> <JCHEM_LOGP>
1.61129633733486

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.057912799591162

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6024439163584376

> <JCHEM_PKA_STRONGEST_BASIC>
11.476761353331483

> <JCHEM_POLAR_SURFACE_AREA>
212.07999999999998

> <JCHEM_REFRACTIVITY>
173.49609999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{N-[(S)-(2-imino-1,3-diazinan-4-yl)({[(1S)-3-methyl-1-{[(2S)-1-oxo-3-phenylpropan-2-yl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl})methyl]-(C-hydroxycarbonimidoyl)amino}-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      14.670  25.410   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004  24.640   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338  25.410   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004  23.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338  22.330   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      17.338  20.790   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      16.004  20.020   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      14.670  20.790   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      16.004  18.480   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      14.670  17.710   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      14.670  16.170   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.004  15.400   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      13.337  15.400   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003   8.470   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  10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.670  11.550   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      16.004  13.860   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      17.338  17.710   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.672  18.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.005  17.710   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      20.005  16.170   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      18.672  15.400   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      18.672  13.860   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      17.338  16.170   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      18.672  23.100   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      18.672  24.640   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      20.005  22.330   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      21.339  23.100   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.339  24.640   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      22.673  25.410   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      22.673  22.330   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.673  20.790   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.006  20.020   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.006  18.480   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.673  17.710   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.339  18.480   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.339  20.020   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   25                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   14   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    9   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   25                                                       
CONECT   32    5   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₁N₇O₆

Average Mass

607.7120 Da

Monoisotopic Mass

607.31183 Da

IUPAC Name

(2S)-2-{N-[(S)-(2-imino-1,3-diazinan-4-yl)({[(1S)-3-methyl-1-{[(2S)-1-oxo-3-phenylpropan-2-yl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl})methyl]-(C-hydroxycarbonimidoyl)amino}-3-phenylpropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](N=C(O)[C@@H](NC(O)=N[C@@H](CC1=CC=CC=C1)C(O)=O)C1CCNC(=N)N1)C(O)=N[C@@H](CC1=CC=CC=C1)C=O

InChI Identifier

InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22-,23?,24-,25-,26-/m0/s1

InChI Key

MRXDGVXSWIXTQL-HYHFHBMOSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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 lavendulae	LOTUS Database	35616633

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
N-acyl-alpha amino acid or derivatives
N-carbamoyl-alpha-amino acid
N-carbamoyl-alpha-amino acid or derivatives
Alpha-amino acid amide
3-phenylpropanoic-acid
Beta amino acid or derivatives
N-substituted-alpha-amino acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
Fatty acyl
Fatty amide
Benzenoid
Hydropyrimidine
1,4,5,6-tetrahydropyrimidine
N-acyl-amine
Monocyclic benzene moiety
Carboxamide group
Guanidine
Urea
Secondary carboxylic acid amide
Carbonic acid derivative
Azacycle
Organoheterocyclic compound
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Monocarboxylic acid or derivatives
Organic nitrogen compound
Carbonyl group
Aldehyde
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.61	ChemAxon
pKa (Strongest Acidic)	3.6	ChemAxon
pKa (Strongest Basic)	11.48	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	212.08 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	173.5 m³·mol⁻¹	ChemAxon
Polarizability	62.46 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017159

Chemspider ID

391398

KEGG Compound ID

C11308

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

443119

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu S, Suzuki Y, Takemasa E, Watanabe R, Mogi M: Mast cells promote viral entry of SARS-CoV-2 via formation of chymase/spike protein complex. Eur J Pharmacol. 2022 Sep 5;930:175169. doi: 10.1016/j.ejphar.2022.175169. Epub 2022 Jul 31. [PubMed:35921955 ]
Porta EOJ, Isern JA, Kalesh K, Steel PG: Discovery of Leishmania Druggable Serine Proteases by Activity-Based Protein Profiling. Front Pharmacol. 2022 Jul 15;13:929493. doi: 10.3389/fphar.2022.929493. eCollection 2022. [PubMed:35910377 ]
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LOTUS database [Link]

Showing NP-Card for (2s)-2-{n-[(s)-(2-imino-1,3-diazinan-4-yl)({[(1s)-3-methyl-1-{[(2s)-1-oxo-3-phenylpropan-2-yl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl})methyl]-(c-hydroxycarbonimidoyl)amino}-3-phenylpropanoic acid (NP0211895)

MOL for NP0211895 ((2s)-2-{n-[(s)-(2-imino-1,3-diazinan-4-yl)({[(1s)-3-methyl-1-{[(2s)-1-oxo-3-phenylpropan-2-yl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl})methyl]-(c-hydroxycarbonimidoyl)amino}-3-phenylpropanoic acid)

3D MOL for NP0211895 ((2s)-2-{n-[(s)-(2-imino-1,3-diazinan-4-yl)({[(1s)-3-methyl-1-{[(2s)-1-oxo-3-phenylpropan-2-yl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl})methyl]-(c-hydroxycarbonimidoyl)amino}-3-phenylpropanoic acid)

3D SDF for NP0211895 ((2s)-2-{n-[(s)-(2-imino-1,3-diazinan-4-yl)({[(1s)-3-methyl-1-{[(2s)-1-oxo-3-phenylpropan-2-yl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl})methyl]-(c-hydroxycarbonimidoyl)amino}-3-phenylpropanoic acid)

3D-SDF for NP0211895 ((2s)-2-{n-[(s)-(2-imino-1,3-diazinan-4-yl)({[(1s)-3-methyl-1-{[(2s)-1-oxo-3-phenylpropan-2-yl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl})methyl]-(c-hydroxycarbonimidoyl)amino}-3-phenylpropanoic acid)

PDB for NP0211895 ((2s)-2-{n-[(s)-(2-imino-1,3-diazinan-4-yl)({[(1s)-3-methyl-1-{[(2s)-1-oxo-3-phenylpropan-2-yl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl})methyl]-(c-hydroxycarbonimidoyl)amino}-3-phenylpropanoic acid)

3D PDB for NP0211895 ((2s)-2-{n-[(s)-(2-imino-1,3-diazinan-4-yl)({[(1s)-3-methyl-1-{[(2s)-1-oxo-3-phenylpropan-2-yl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl})methyl]-(c-hydroxycarbonimidoyl)amino}-3-phenylpropanoic acid)

SMILES for NP0211895 ((2s)-2-{n-[(s)-(2-imino-1,3-diazinan-4-yl)({[(1s)-3-methyl-1-{[(2s)-1-oxo-3-phenylpropan-2-yl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl})methyl]-(c-hydroxycarbonimidoyl)amino}-3-phenylpropanoic acid)

INCHI for NP0211895 ((2s)-2-{n-[(s)-(2-imino-1,3-diazinan-4-yl)({[(1s)-3-methyl-1-{[(2s)-1-oxo-3-phenylpropan-2-yl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl})methyl]-(c-hydroxycarbonimidoyl)amino}-3-phenylpropanoic acid)

Structure for NP0211895 ((2s)-2-{n-[(s)-(2-imino-1,3-diazinan-4-yl)({[(1s)-3-methyl-1-{[(2s)-1-oxo-3-phenylpropan-2-yl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl})methyl]-(c-hydroxycarbonimidoyl)amino}-3-phenylpropanoic acid)

3D Structure for NP0211895 ((2s)-2-{n-[(s)-(2-imino-1,3-diazinan-4-yl)({[(1s)-3-methyl-1-{[(2s)-1-oxo-3-phenylpropan-2-yl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl})methyl]-(c-hydroxycarbonimidoyl)amino}-3-phenylpropanoic acid)