NP-MRD: Showing NP-Card for 2-[(15-{[1-carboxy-2-(c-hydroxycarbonimidoyl)ethyl]-c-hydroxycarbonimidoyl}-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene)amino]-3-methylpentanoic acid (NP0185640)

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Record Information

Version

2.0

Created at

2022-09-04 01:07:39 UTC

Updated at

2022-09-04 01:07:39 UTC

NP-MRD ID

NP0185640

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(15-{[1-carboxy-2-(c-hydroxycarbonimidoyl)ethyl]-c-hydroxycarbonimidoyl}-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene)amino]-3-methylpentanoic acid

Description

2-[(15-{[1-Carboxy-2-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene)amino]-3-methylpentanoic acid belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 2-[(15-{[1-carboxy-2-(c-hydroxycarbonimidoyl)ethyl]-c-hydroxycarbonimidoyl}-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene)amino]-3-methylpentanoic acid is found in Crocinoboletus laetissimus. 2-[(15-{[1-Carboxy-2-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene)amino]-3-methylpentanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261513072D          

 36 35  0  0  0  0            999 V2000
   -4.6697   13.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697   12.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552   12.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   12.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552   11.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   11.3289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   10.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552   10.0914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263   10.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    9.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    8.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    7.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697   11.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697   10.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842   11.7414    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  4  0  0  0
  9 10  2  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END

     RDKit          3D

 69 68  0  0  0  0  0  0  0  0999 V2000
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   -3.8976   -0.1068    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728    0.0444    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3814    0.3507   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    0.4823   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -0.0349    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974    0.0739   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1286   -0.4320    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325   -0.4830   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8733   -0.5995   -0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1909   -1.4378   -0.1928 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -11.3340   -1.9182   -1.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.5667    1.1014    2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8772    0.2112    1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9714   -1.2848    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4211    0.2859   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9733   -0.3020    1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8487    2.3765    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7619    1.9313    2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5493    0.6738   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3706    1.2002   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3048    1.4053   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413    1.2736   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5603    1.4028   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295    1.5991   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4497   -1.1914    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 29 66  1  0
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 33 68  1  0
 36 69  1  0
M  END


  Mrv1533004261513072D          

 36 35  0  0  0  0            999 V2000
   -4.6697   13.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697   12.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552   12.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   12.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552   11.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2408   10.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552   10.0914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3829    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0461    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6697   10.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0185640

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(NC(=O)C=CC=CC=CC=CC=CC=CC=CC(=O)NC(CC(N)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H33N3O7/c1-3-19(2)24(26(35)36)29-23(32)17-15-13-11-9-7-5-4-6-8-10-12-14-16-22(31)28-20(25(33)34)18-21(27)30/h4-17,19-20,24H,3,18H2,1-2H3,(H2,27,30)(H,28,31)(H,29,32)(H,33,34)(H,35,36)

> <INCHI_KEY>
WMLBQOCWBZNSJH-UHFFFAOYSA-N

> <FORMULA>
C26H33N3O7

> <MOLECULAR_WEIGHT>
499.564

> <EXACT_MASS>
499.231850415

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
55.67532512044018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{15-[(2-carbamoyl-1-carboxyethyl)carbamoyl]pentadeca-2,4,6,8,10,12,14-heptaenamido}-3-methylpentanoic acid

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
1.9326510766666656

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.336308145776997

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6455603717936005

> <JCHEM_PKA_STRONGEST_BASIC>
-0.13217388554040477

> <JCHEM_POLAR_SURFACE_AREA>
175.89

> <JCHEM_REFRACTIVITY>
142.56760000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{15-[(2-carbamoyl-1-carboxyethyl)carbamoyl]pentadeca-2,4,6,8,10,12,14-heptaenamido}-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -8.717  25.767   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.717  24.227   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.383  23.457   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.049  24.227   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.383  21.917   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -6.049  21.147   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -6.049  19.607   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -7.383  18.837   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.716  18.837   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.716  17.297   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.382  16.527   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.382  14.987   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.048  14.217   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.048  12.677   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.715  11.907   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.715  10.367   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.619   9.597   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.619   8.057   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.953   7.287   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.953   5.747   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.286   4.977   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       5.954   3.437   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0       9.955   1.127   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       7.287   1.127   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.621   0.357   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.954   0.357   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -8.717  21.147   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.717  19.607   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -10.050  21.917   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    5   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   70    0
END

View in JSmol

Synonyms

Value	Source
2-[(15-{[1-carboxy-2-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene)amino]-3-methylpentanoate	Generator

Chemical Formula

C₂₆H₃₃N₃O₇

Average Mass

499.5640 Da

Monoisotopic Mass

499.23185 Da

IUPAC Name

2-{15-[(2-carbamoyl-1-carboxyethyl)carbamoyl]pentadeca-2,4,6,8,10,12,14-heptaenamido}-3-methylpentanoic acid

Traditional Name

2-{15-[(2-carbamoyl-1-carboxyethyl)carbamoyl]pentadeca-2,4,6,8,10,12,14-heptaenamido}-3-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(NC(=O)C=CC=CC=CC=CC=CC=CC=CC(=O)NC(CC(N)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C26H33N3O7/c1-3-19(2)24(26(35)36)29-23(32)17-15-13-11-9-7-5-4-6-8-10-12-14-16-22(31)28-20(25(33)34)18-21(27)30/h4-17,19-20,24H,3,18H2,1-2H3,(H2,27,30)(H,28,31)(H,29,32)(H,33,34)(H,35,36)

InChI Key

WMLBQOCWBZNSJH-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

Species Name	Source	Reference
Crocinoboletus laetissimus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Isoleucine and derivatives

Alternative Parents

Substituents

Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Branched fatty acid
Methyl-branched fatty acid
Fatty acyl
Dicarboxylic acid or derivatives
N-acyl-amine
Carboxamide group
Secondary carboxylic acid amide
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	3.29	ALOGPS
logP	1.93	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	3.65	ChemAxon
pKa (Strongest Basic)	-0.13	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	175.89 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	142.57 m³·mol⁻¹	ChemAxon
Polarizability	55.68 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(15-{[1-carboxy-2-(c-hydroxycarbonimidoyl)ethyl]-c-hydroxycarbonimidoyl}-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene)amino]-3-methylpentanoic acid (NP0185640)

MOL for NP0185640 (2-[(15-{[1-carboxy-2-(c-hydroxycarbonimidoyl)ethyl]-c-hydroxycarbonimidoyl}-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene)amino]-3-methylpentanoic acid)

3D MOL for NP0185640 (2-[(15-{[1-carboxy-2-(c-hydroxycarbonimidoyl)ethyl]-c-hydroxycarbonimidoyl}-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene)amino]-3-methylpentanoic acid)

3D SDF for NP0185640 (2-[(15-{[1-carboxy-2-(c-hydroxycarbonimidoyl)ethyl]-c-hydroxycarbonimidoyl}-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene)amino]-3-methylpentanoic acid)

3D-SDF for NP0185640 (2-[(15-{[1-carboxy-2-(c-hydroxycarbonimidoyl)ethyl]-c-hydroxycarbonimidoyl}-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene)amino]-3-methylpentanoic acid)

PDB for NP0185640 (2-[(15-{[1-carboxy-2-(c-hydroxycarbonimidoyl)ethyl]-c-hydroxycarbonimidoyl}-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene)amino]-3-methylpentanoic acid)

3D PDB for NP0185640 (2-[(15-{[1-carboxy-2-(c-hydroxycarbonimidoyl)ethyl]-c-hydroxycarbonimidoyl}-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene)amino]-3-methylpentanoic acid)

SMILES for NP0185640 (2-[(15-{[1-carboxy-2-(c-hydroxycarbonimidoyl)ethyl]-c-hydroxycarbonimidoyl}-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene)amino]-3-methylpentanoic acid)

INCHI for NP0185640 (2-[(15-{[1-carboxy-2-(c-hydroxycarbonimidoyl)ethyl]-c-hydroxycarbonimidoyl}-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene)amino]-3-methylpentanoic acid)

Structure for NP0185640 (2-[(15-{[1-carboxy-2-(c-hydroxycarbonimidoyl)ethyl]-c-hydroxycarbonimidoyl}-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene)amino]-3-methylpentanoic acid)

3D Structure for NP0185640 (2-[(15-{[1-carboxy-2-(c-hydroxycarbonimidoyl)ethyl]-c-hydroxycarbonimidoyl}-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene)amino]-3-methylpentanoic acid)