NP-MRD: Showing NP-Card for (2s)-2-amino-n-[(2s)-1-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-3-(1h-indol-3-yl)propanoyl]oxy}-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanimidic acid (NP0181847)

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Record Information

Version

2.0

Created at

2022-09-03 20:26:32 UTC

Updated at

2022-09-03 20:26:32 UTC

NP-MRD ID

NP0181847

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-amino-n-[(2s)-1-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-3-(1h-indol-3-yl)propanoyl]oxy}-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanimidic acid

Description

(2S)-2-amino-N-[(2S)-1-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-3-(1H-indol-3-yl)propanoyl]oxy}-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanimidic acid belongs to the class of organic compounds known as peptides. Peptides 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. (2s)-2-amino-n-[(2s)-1-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-3-(1h-indol-3-yl)propanoyl]oxy}-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanimidic acid is found in Leptosphaeria maculans. Based on a literature review very few articles have been published on (2S)-2-amino-N-[(2S)-1-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-3-(1H-indol-3-yl)propanoyl]oxy}-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032222262D          

 43 46  0  0  1  0            999 V2000
    6.2116    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4971    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260    0.7698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6405    1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116   -0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6405   -0.4677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6405   -1.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9260   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5935   -3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3385   -3.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5135   -3.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1545   -4.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4516   -2.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586   -3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3550   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0694   -0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7839    0.7698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4984    1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3550    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0694    2.0073    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 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309032222262D          

 43 46  0  0  1  0            999 V2000
    6.2116    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5135   -3.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9615   -4.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545   -4.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996   -3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516   -2.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586   -3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3550   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3550   -2.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0694   -1.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7839   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7839   -2.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984   -1.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2128   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9273   -1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0136   -0.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8205   -0.3007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2330   -1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0400   -1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2949   -1.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7429   -2.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9359   -2.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6810   -1.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984   -0.4677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7839   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0694   -0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7839    0.7698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4984    1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0694    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3550    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0694    2.0073    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  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  4  0  0  0
  6  8  2  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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
 11 19  1  0  0  0  0
 14 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 27 35  1  0  0  0  0
 30 35  1  0  0  0  0
 25 36  1  1  0  0  0
 36 37  2  0  0  0  0
 37 38  1  4  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0181847

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H](N)C(O)=N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)OC(=O)[C@H](CC1=CNC2=CC=CC=C12)N=C(O)[C@@H](N)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H40N6O5/c1-17(2)27(33)29(39)37-25(13-19-15-35-23-11-7-5-9-21(19)23)31(41)43-32(42)26(38-30(40)28(34)18(3)4)14-20-16-36-24-12-8-6-10-22(20)24/h5-12,15-18,25-28,35-36H,13-14,33-34H2,1-4H3,(H,37,39)(H,38,40)/t25-,26-,27-,28-/m0/s1

> <INCHI_KEY>
CPFUKXAZGGQTRN-LJWNLINESA-N

> <FORMULA>
C32H40N6O5

> <MOLECULAR_WEIGHT>
588.709

> <EXACT_MASS>
588.306018412

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
63.02853110474314

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-N-[(2S)-1-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-3-(1H-indol-3-yl)propanoyl]oxy}-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanimidic acid

> <JCHEM_LOGP>
0.3029624268597241

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
3.806315453720046

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1327693726104084

> <JCHEM_PKA_STRONGEST_BASIC>
9.980440419938443

> <JCHEM_POLAR_SURFACE_AREA>
192.17000000000002

> <JCHEM_REFRACTIVITY>
162.82960000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-N-[(2S)-1-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-3-(1H-indol-3-yl)propanoyl]oxy}-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      11.595   3.747   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.595   2.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.261   1.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.929   1.437   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      14.262   2.207   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      12.929  -0.103   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.595  -0.873   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      14.262  -0.873   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      14.262  -2.413   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.929  -3.183   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.929  -4.723   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.174  -5.628   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      13.699  -7.093   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      12.159  -7.093   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.128  -8.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.622  -7.917   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.146  -6.453   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.176  -5.308   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.683  -5.628   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.596  -3.183   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.596  -4.723   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      16.930  -2.413   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      18.263  -3.183   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      18.263  -4.723   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      19.597  -2.413   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.931  -3.183   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.264  -2.413   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.425  -0.881   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      23.932  -0.561   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      24.702  -1.895   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.208  -2.215   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.684  -3.680   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.653  -4.824   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.147  -4.504   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.671  -3.039   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      19.597  -0.873   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      18.263  -0.103   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      16.930  -0.873   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      18.263   1.437   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      19.597   2.207   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      16.930   2.207   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.596   1.437   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.930   3.747   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   11   14                                                  
CONECT   20    9   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   36                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   27   30                                                  
CONECT   36   25   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-Amino-N-[(2S)-1-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-3-(1H-indol-3-yl)propanoyl]oxy}-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanimidate	Generator

Chemical Formula

C₃₂H₄₀N₆O₅

Average Mass

588.7090 Da

Monoisotopic Mass

588.30602 Da

IUPAC Name

(2S)-2-amino-N-[(2S)-1-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-3-(1H-indol-3-yl)propanoyl]oxy}-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanimidic acid

Traditional Name

(2S)-2-amino-N-[(2S)-1-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-3-(1H-indol-3-yl)propanoyl]oxy}-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](N)C(O)=N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)OC(=O)[C@H](CC1=CNC2=CC=CC=C12)N=C(O)[C@@H](N)C(C)C

InChI Identifier

InChI=1S/C32H40N6O5/c1-17(2)27(33)29(39)37-25(13-19-15-35-23-11-7-5-9-21(19)23)31(41)43-32(42)26(38-30(40)28(34)18(3)4)14-20-16-36-24-12-8-6-10-22(20)24/h5-12,15-18,25-28,35-36H,13-14,33-34H2,1-4H3,(H,37,39)(H,38,40)/t25-,26-,27-,28-/m0/s1

InChI Key

CPFUKXAZGGQTRN-LJWNLINESA-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
Leptosphaeria maculans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides 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
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Indolyl carboxylic acid derivative
Alpha-amino acid amide
3-alkylindole
Alpha-amino acid or derivatives
Indole or derivatives
Indole
Fatty acyl
Benzenoid
Substituted pyrrole
N-acyl-amine
Fatty amide
Dicarboxylic acid or derivatives
Heteroaromatic compound
Pyrrole
Carboxylic acid anhydride
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.3	ChemAxon
pKa (Strongest Acidic)	3.13	ChemAxon
pKa (Strongest Basic)	9.98	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.17 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	162.83 m³·mol⁻¹	ChemAxon
Polarizability	63.03 Å³	ChemAxon
Number of Rings	4	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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157660058

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-amino-n-[(2s)-1-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-3-(1h-indol-3-yl)propanoyl]oxy}-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanimidic acid (NP0181847)

MOL for NP0181847 ((2s)-2-amino-n-[(2s)-1-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-3-(1h-indol-3-yl)propanoyl]oxy}-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanimidic acid)

3D MOL for NP0181847 ((2s)-2-amino-n-[(2s)-1-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-3-(1h-indol-3-yl)propanoyl]oxy}-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanimidic acid)

3D SDF for NP0181847 ((2s)-2-amino-n-[(2s)-1-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-3-(1h-indol-3-yl)propanoyl]oxy}-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanimidic acid)

3D-SDF for NP0181847 ((2s)-2-amino-n-[(2s)-1-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-3-(1h-indol-3-yl)propanoyl]oxy}-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanimidic acid)

PDB for NP0181847 ((2s)-2-amino-n-[(2s)-1-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-3-(1h-indol-3-yl)propanoyl]oxy}-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanimidic acid)

3D PDB for NP0181847 ((2s)-2-amino-n-[(2s)-1-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-3-(1h-indol-3-yl)propanoyl]oxy}-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanimidic acid)

SMILES for NP0181847 ((2s)-2-amino-n-[(2s)-1-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-3-(1h-indol-3-yl)propanoyl]oxy}-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanimidic acid)

INCHI for NP0181847 ((2s)-2-amino-n-[(2s)-1-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-3-(1h-indol-3-yl)propanoyl]oxy}-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanimidic acid)

Structure for NP0181847 ((2s)-2-amino-n-[(2s)-1-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-3-(1h-indol-3-yl)propanoyl]oxy}-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanimidic acid)

3D Structure for NP0181847 ((2s)-2-amino-n-[(2s)-1-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-methylbutylidene]amino}-3-(1h-indol-3-yl)propanoyl]oxy}-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanimidic acid)