NP-MRD: Showing NP-Card for 1-(2-{2-[(3-amino-1,2-dihydroxyoctylidene)amino]-3-(4-hydroxyphenyl)-n-methylpropanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxylic acid (NP0206478)

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Record Information

Version

2.0

Created at

2022-09-05 02:44:31 UTC

Updated at

2022-09-05 02:44:32 UTC

NP-MRD ID

NP0206478

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(2-{2-[(3-amino-1,2-dihydroxyoctylidene)amino]-3-(4-hydroxyphenyl)-n-methylpropanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxylic acid

Description

1-(2-{2-[(3-Amino-1,2-dihydroxyoctylidene)amino]-3-(4-hydroxyphenyl)-N-methylpropanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxylic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on 1-(2-{2-[(3-amino-1,2-dihydroxyoctylidene)amino]-3-(4-hydroxyphenyl)-N-methylpropanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052204442D          

 44 46  0  0  0  0            999 V2000
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0244   -2.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375   -2.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959   -3.4645    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
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 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END

     RDKit          3D

 88 90  0  0  0  0  0  0  0  0999 V2000
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    8.1196    3.1781   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8321    1.7597   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5622    1.1603   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8146   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1102   -0.3166   -0.7544 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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M  END


  Mrv1652309052204442D          

 44 46  0  0  0  0            999 V2000
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  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
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   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
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -2.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398   -2.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0244   -2.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375   -2.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959   -3.4645    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  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
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0206478

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(N)C(O)C(O)=NC(CC1=CC=C(O)C=C1)C(=O)N(C)C(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H44N4O8/c1-3-4-5-7-24(33)28(39)29(40)34-25(18-20-9-13-22(37)14-10-20)30(41)35(2)27(19-21-11-15-23(38)16-12-21)31(42)36-17-6-8-26(36)32(43)44/h9-16,24-28,37-39H,3-8,17-19,33H2,1-2H3,(H,34,40)(H,43,44)

> <INCHI_KEY>
DPIAGPAEHFCIAF-UHFFFAOYSA-N

> <FORMULA>
C32H44N4O8

> <MOLECULAR_WEIGHT>
612.724

> <EXACT_MASS>
612.315914393

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
64.68316155725545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-{2-[(3-amino-1,2-dihydroxyoctylidene)amino]-3-(4-hydroxyphenyl)-N-methylpropanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxylic acid

> <JCHEM_LOGP>
0.4828840162464927

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.677440635704235

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0768662921828005

> <JCHEM_PKA_STRONGEST_BASIC>
10.194289139630179

> <JCHEM_POLAR_SURFACE_AREA>
197.22

> <JCHEM_REFRACTIVITY>
162.98630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-{2-[(3-amino-1,2-dihydroxyoctylidene)amino]-3-(4-hydroxyphenyl)-N-methylpropanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxylic 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       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -2.667 -12.320   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       0.000  -7.700   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0       6.668  -5.390   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       5.423  -4.485   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.898  -3.020   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.438  -3.020   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.914  -4.485   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.379  -4.961   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.523  -3.930   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.699  -6.467   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   15                                                       
CONECT   22   13   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   28                                                       
CONECT   35   26   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   37   42                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Value	Source
1-(2-{2-[(3-amino-1,2-dihydroxyoctylidene)amino]-3-(4-hydroxyphenyl)-N-methylpropanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxylate	Generator

Chemical Formula

C₃₂H₄₄N₄O₈

Average Mass

612.7240 Da

Monoisotopic Mass

612.31591 Da

IUPAC Name

1-(2-{2-[(3-amino-1,2-dihydroxyoctylidene)amino]-3-(4-hydroxyphenyl)-N-methylpropanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxylic acid

Traditional Name

1-(2-{2-[(3-amino-1,2-dihydroxyoctylidene)amino]-3-(4-hydroxyphenyl)-N-methylpropanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(N)C(O)C(O)=NC(CC1=CC=C(O)C=C1)C(=O)N(C)C(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(O)=O

InChI Identifier

InChI=1S/C32H44N4O8/c1-3-4-5-7-24(33)28(39)29(40)34-25(18-20-9-13-22(37)14-10-20)30(41)35(2)27(19-21-11-15-23(38)16-12-21)31(42)36-17-6-8-26(36)32(43)44/h9-16,24-28,37-39H,3-8,17-19,33H2,1-2H3,(H,34,40)(H,43,44)

InChI Key

DPIAGPAEHFCIAF-UHFFFAOYSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Tyrosine or derivatives
Phenylalanine or derivatives
Proline or derivatives
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
Phenol
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid
Secondary alcohol
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
Carboxylic acid derivative
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
Alcohol
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	0.48	ChemAxon
pKa (Strongest Acidic)	3.08	ChemAxon
pKa (Strongest Basic)	10.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	197.22 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	162.99 m³·mol⁻¹	ChemAxon
Polarizability	64.68 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

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

163050147

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(2-{2-[(3-amino-1,2-dihydroxyoctylidene)amino]-3-(4-hydroxyphenyl)-n-methylpropanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxylic acid (NP0206478)

MOL for NP0206478 (1-(2-{2-[(3-amino-1,2-dihydroxyoctylidene)amino]-3-(4-hydroxyphenyl)-n-methylpropanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxylic acid)

3D MOL for NP0206478 (1-(2-{2-[(3-amino-1,2-dihydroxyoctylidene)amino]-3-(4-hydroxyphenyl)-n-methylpropanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxylic acid)

3D SDF for NP0206478 (1-(2-{2-[(3-amino-1,2-dihydroxyoctylidene)amino]-3-(4-hydroxyphenyl)-n-methylpropanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxylic acid)

3D-SDF for NP0206478 (1-(2-{2-[(3-amino-1,2-dihydroxyoctylidene)amino]-3-(4-hydroxyphenyl)-n-methylpropanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxylic acid)

PDB for NP0206478 (1-(2-{2-[(3-amino-1,2-dihydroxyoctylidene)amino]-3-(4-hydroxyphenyl)-n-methylpropanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxylic acid)

3D PDB for NP0206478 (1-(2-{2-[(3-amino-1,2-dihydroxyoctylidene)amino]-3-(4-hydroxyphenyl)-n-methylpropanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxylic acid)

SMILES for NP0206478 (1-(2-{2-[(3-amino-1,2-dihydroxyoctylidene)amino]-3-(4-hydroxyphenyl)-n-methylpropanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxylic acid)

INCHI for NP0206478 (1-(2-{2-[(3-amino-1,2-dihydroxyoctylidene)amino]-3-(4-hydroxyphenyl)-n-methylpropanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxylic acid)

Structure for NP0206478 (1-(2-{2-[(3-amino-1,2-dihydroxyoctylidene)amino]-3-(4-hydroxyphenyl)-n-methylpropanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxylic acid)

3D Structure for NP0206478 (1-(2-{2-[(3-amino-1,2-dihydroxyoctylidene)amino]-3-(4-hydroxyphenyl)-n-methylpropanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxylic acid)