NP-MRD: Showing NP-Card for (2s)-1-[(2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-(c-hydroxycarbonimidoyl)butylidene]amino}-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (NP0286144)

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Record Information

Version

2.0

Created at

2022-09-09 14:35:48 UTC

Updated at

2022-09-09 14:35:48 UTC

NP-MRD ID

NP0286144

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-1-[(2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-(c-hydroxycarbonimidoyl)butylidene]amino}-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

Description

(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-3-methylbutanoyl]pyrrolidine-2-carboxylic 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)-1-[(2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-(c-hydroxycarbonimidoyl)butylidene]amino}-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is found in Penicillium citrinum. Based on a literature review very few articles have been published on (2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309092216352D          

 36 37  0  0  1  0            999 V2000
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0405   -1.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5925   -1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1800   -0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731   -0.8295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7600   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9315    0.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753   -0.5324    0.0000 O   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  1  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END


  Mrv1652309092216352D          

 36 37  0  0  1  0            999 V2000
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0405   -1.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5925   -1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1800   -0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731   -0.8295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7600   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9315    0.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753   -0.5324    0.0000 O   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  1  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0286144

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H](N=C(O)[C@H](CCC(O)=N)N=C(O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H35N5O7/c1-13(2)20(23(34)29-11-3-4-18(29)24(35)36)28-22(33)17(9-10-19(26)31)27-21(32)16(25)12-14-5-7-15(30)8-6-14/h5-8,13,16-18,20,30H,3-4,9-12,25H2,1-2H3,(H2,26,31)(H,27,32)(H,28,33)(H,35,36)/t16-,17-,18-,20-/m0/s1

> <INCHI_KEY>
OXDRUVUDFAXCKB-JPLJXNOCSA-N

> <FORMULA>
C24H35N5O7

> <MOLECULAR_WEIGHT>
505.572

> <EXACT_MASS>
505.253648487

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
52.84403249871514

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_LOGP>
-3.609093118118373

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.1111101185987926

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.4852113409117198

> <JCHEM_PKA_STRONGEST_BASIC>
12.79972803406007

> <JCHEM_POLAR_SURFACE_AREA>
213.11999999999998

> <JCHEM_REFRACTIVITY>
140.26670000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -5.335  -6.160   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.668  -8.470   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.000  -6.160   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -4.001 -10.010   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -4.001 -13.090   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668 -17.710   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.668 -19.250   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      -8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -9.409  -3.706   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.439  -2.562   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.669  -1.228   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.163  -1.548   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.019  -0.518   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.339   0.988   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.554  -0.994   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    8   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   20                                                       
CONECT   27    4   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   29   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

View in JSmol

Synonyms

Value	Source
(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-3-methylbutanoyl]pyrrolidine-2-carboxylate	Generator

Chemical Formula

C₂₄H₃₅N₅O₇

Average Mass

505.5720 Da

Monoisotopic Mass

505.25365 Da

IUPAC Name

(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

Traditional Name

(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](N=C(O)[C@H](CCC(O)=N)N=C(O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(O)=O

InChI Identifier

InChI=1S/C24H35N5O7/c1-13(2)20(23(34)29-11-3-4-18(29)24(35)36)28-22(33)17(9-10-19(26)31)27-21(32)16(25)12-14-5-7-15(30)8-6-14/h5-8,13,16-18,20,30H,3-4,9-12,25H2,1-2H3,(H2,26,31)(H,27,32)(H,28,33)(H,35,36)/t16-,17-,18-,20-/m0/s1

InChI Key

OXDRUVUDFAXCKB-JPLJXNOCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Penicillium citrinum	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
Proline or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Amphetamine or derivatives
Alpha-amino acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine carboxylic acid
N-acylpyrrolidine
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
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 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	-3.6	ChemAxon
pKa (Strongest Acidic)	-0.49	ChemAxon
pKa (Strongest Basic)	12.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	213.12 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	140.27 m³·mol⁻¹	ChemAxon
Polarizability	52.84 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

71044324

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684322

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-1-[(2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-(c-hydroxycarbonimidoyl)butylidene]amino}-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (NP0286144)

MOL for NP0286144 ((2s)-1-[(2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-(c-hydroxycarbonimidoyl)butylidene]amino}-3-methylbutanoyl]pyrrolidine-2-carboxylic acid)

3D MOL for NP0286144 ((2s)-1-[(2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-(c-hydroxycarbonimidoyl)butylidene]amino}-3-methylbutanoyl]pyrrolidine-2-carboxylic acid)

3D SDF for NP0286144 ((2s)-1-[(2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-(c-hydroxycarbonimidoyl)butylidene]amino}-3-methylbutanoyl]pyrrolidine-2-carboxylic acid)

3D-SDF for NP0286144 ((2s)-1-[(2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-(c-hydroxycarbonimidoyl)butylidene]amino}-3-methylbutanoyl]pyrrolidine-2-carboxylic acid)

PDB for NP0286144 ((2s)-1-[(2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-(c-hydroxycarbonimidoyl)butylidene]amino}-3-methylbutanoyl]pyrrolidine-2-carboxylic acid)

3D PDB for NP0286144 ((2s)-1-[(2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-(c-hydroxycarbonimidoyl)butylidene]amino}-3-methylbutanoyl]pyrrolidine-2-carboxylic acid)

SMILES for NP0286144 ((2s)-1-[(2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-(c-hydroxycarbonimidoyl)butylidene]amino}-3-methylbutanoyl]pyrrolidine-2-carboxylic acid)

INCHI for NP0286144 ((2s)-1-[(2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-(c-hydroxycarbonimidoyl)butylidene]amino}-3-methylbutanoyl]pyrrolidine-2-carboxylic acid)

Structure for NP0286144 ((2s)-1-[(2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-(c-hydroxycarbonimidoyl)butylidene]amino}-3-methylbutanoyl]pyrrolidine-2-carboxylic acid)

3D Structure for NP0286144 ((2s)-1-[(2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-(c-hydroxycarbonimidoyl)butylidene]amino}-3-methylbutanoyl]pyrrolidine-2-carboxylic acid)