NP-MRD: Showing NP-Card for 3-[(2z,5z)-2-{[3-(2-carboxyethyl)-5-{[(2z)-3-ethenyl-5-hydroxy-4-methylpyrrol-2-ylidene]methyl}-4-methyl-1h-pyrrol-2-yl]methylidene}-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methyl-1h-pyrrol-3-yl]propanoic acid (NP0200189)

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Record Information

Version

2.0

Created at

2022-09-04 18:58:44 UTC

Updated at

2022-09-04 18:58:44 UTC

NP-MRD ID

NP0200189

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(2z,5z)-2-{[3-(2-carboxyethyl)-5-{[(2z)-3-ethenyl-5-hydroxy-4-methylpyrrol-2-ylidene]methyl}-4-methyl-1h-pyrrol-2-yl]methylidene}-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methyl-1h-pyrrol-3-yl]propanoic acid

Description

3-[(2Z,5Z)-2-{[3-(2-carboxyethyl)-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-5-[(3-ethenyl-4-methyl-2-oxo-2H-pyrrol-5-yl)methylidene]-4-methyl-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid belongs to the class of organic compounds known as bilirubins. These are organic compounds containing a dicarboxylic acyclic tetrapyrrole derivative. 3-[(2z,5z)-2-{[3-(2-carboxyethyl)-5-{[(2z)-3-ethenyl-5-hydroxy-4-methylpyrrol-2-ylidene]methyl}-4-methyl-1h-pyrrol-2-yl]methylidene}-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methyl-1h-pyrrol-3-yl]propanoic acid is found in Turdus merula. 3-[(2Z,5Z)-2-{[3-(2-carboxyethyl)-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-5-[(3-ethenyl-4-methyl-2-oxo-2H-pyrrol-5-yl)methylidene]-4-methyl-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1572004261605022D          

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M  END

     RDKit          3D

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M  END


  Mrv1572004261605022D          

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    7.6297   -3.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7323   -0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4455    2.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7525    0.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3198   -2.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1546   -5.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7067   -4.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781    3.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2004   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649   -1.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3400    0.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1448   -2.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906    2.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2942   -4.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4468   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7323   -1.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3281   -2.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825   -1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009   -5.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1107    2.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5330    0.6202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3997   -1.9228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3656    2.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4872   -4.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7150   -2.9568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1127   -2.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694   -2.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110   -1.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6865   -5.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260    3.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    1.6316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4502   -3.2886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0178   -0.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 16  3  1  0  0  0  0
 17  4  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20  7  1  0  0  0  0
 20 19  2  0  0  0  0
 21  8  1  0  0  0  0
 21 16  2  0  0  0  0
 22  9  1  0  0  0  0
 22 17  2  0  0  0  0
 23 10  1  0  0  0  0
 23 18  1  0  0  0  0
 24 13  2  0  0  0  0
 24 17  1  0  0  0  0
 25 14  1  0  0  0  0
 25 18  2  0  0  0  0
 26 13  1  0  0  0  0
 26 16  1  0  0  0  0
 27 14  2  0  0  0  0
 27 20  1  0  0  0  0
 28 15  2  0  0  0  0
 28 22  1  0  0  0  0
 29 15  1  0  0  0  0
 29 23  2  0  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 32 19  1  0  0  0  0
 33 21  1  0  0  0  0
 34 24  1  0  0  0  0
 34 28  1  0  0  0  0
 35 25  1  0  0  0  0
 35 29  1  0  0  0  0
 36 26  2  0  0  0  0
 36 33  1  0  0  0  0
 37 27  1  0  0  0  0
 37 32  2  0  0  0  0
 38 30  2  0  0  0  0
 39 30  1  0  0  0  0
 40 31  2  0  0  0  0
 41 31  1  0  0  0  0
 42 32  1  0  0  0  0
 43 33  2  0  0  0  0
 44 13  1  0  0  0  0
 45 14  1  0  0  0  0
 46 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0200189

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C1/N\C(=C(\[H])C2=NC(=O)C(C=C)=C2C)C(C)=C1CCC(O)=O)C1=C(CCC(O)=O)C(C)=C(N1)C(\[H])=C1/N=C(O)C(C)=C1C=C

> <INCHI_IDENTIFIER>
InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13-,27-14-,28-15+

> <INCHI_KEY>
RCNSAJSGRJSBKK-PZMVJIDMSA-N

> <FORMULA>
C33H34N4O6

> <MOLECULAR_WEIGHT>
582.657

> <EXACT_MASS>
582.247834831

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
64.71363870311362

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2Z,5Z)-2-{[3-(2-carboxyethyl)-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-5-[(3-ethenyl-4-methyl-2-oxo-2H-pyrrol-5-yl)methylidene]-4-methyl-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.0563133011576773

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.144190954952722

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6603358367446996

> <JCHEM_PKA_STRONGEST_BASIC>
4.617071757470189

> <JCHEM_POLAR_SURFACE_AREA>
164.44

> <JCHEM_REFRACTIVITY>
169.67680000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2Z,5Z)-2-{[3-(2-carboxyethyl)-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methylpyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methyl-1H-pyrrol-3-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-16         0                                  
HETATM    1  C   UNK     0      16.544 -10.608   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.185   8.810   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.230   6.071   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.870  -0.017   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.892  -6.300   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.675 -11.691   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.917  -9.201   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.519   8.040   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.628  -2.507   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.856  -3.113   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.092  -2.983   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.712  -4.144   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.194   2.885   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.242  -6.300   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.567  -1.144   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.765   5.595   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.338   0.144   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.797  -5.054   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.355 -10.185   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.386  -9.040   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.519   6.500   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.307  -1.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.321  -3.589   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.568   1.478   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337  -5.054   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.289   4.131   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.616  -7.707   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.901  -0.374   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.567  -2.684   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.412  -4.489   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.247  -3.668   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.948  -9.558   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.273   5.595   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      14.062   1.158   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      13.813  -3.589   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      13.749   4.131   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      12.109  -8.027   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0      16.268  -5.519   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      18.877  -4.965   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.103  -4.698   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.927  -2.161   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.615 -10.328   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      11.809   6.071   0.000  0.00  0.00           O+0
HETATM   44  H   UNK     0      17.726   3.046   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      15.774  -6.139   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      11.233  -0.374   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3   16                                                            
CONECT    4   17                                                            
CONECT    5   18                                                            
CONECT    6   19                                                            
CONECT    7    1   20                                                       
CONECT    8    2   21                                                       
CONECT    9   11   22                                                       
CONECT   10   12   23                                                       
CONECT   11    9   30                                                       
CONECT   12   10   31                                                       
CONECT   13   24   26   44                                                  
CONECT   14   25   27   45                                                  
CONECT   15   28   29   46                                                  
CONECT   16    3   21   26                                                  
CONECT   17    4   22   24                                                  
CONECT   18    5   23   25                                                  
CONECT   19    6   20   32                                                  
CONECT   20    7   19   27                                                  
CONECT   21    8   16   33                                                  
CONECT   22    9   17   28                                                  
CONECT   23   10   18   29                                                  
CONECT   24   13   17   34                                                  
CONECT   25   14   18   35                                                  
CONECT   26   13   16   36                                                  
CONECT   27   14   20   37                                                  
CONECT   28   15   22   34                                                  
CONECT   29   15   23   35                                                  
CONECT   30   11   38   39                                                  
CONECT   31   12   40   41                                                  
CONECT   32   19   37   42                                                  
CONECT   33   21   36   43                                                  
CONECT   34   24   28                                                       
CONECT   35   25   29                                                       
CONECT   36   26   33                                                       
CONECT   37   27   32                                                       
CONECT   38   30                                                            
CONECT   39   30                                                            
CONECT   40   31                                                            
CONECT   41   31                                                            
CONECT   42   32                                                            
CONECT   43   33                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Value	Source
3-[(2Z,5Z)-2-{[3-(2-carboxyethyl)-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-5-[(3-ethenyl-4-methyl-2-oxo-2H-pyrrol-5-yl)methylidene]-4-methyl-2,5-dihydro-1H-pyrrol-3-yl]propanoate	Generator

Chemical Formula

C₃₃H₃₄N₄O₆

Average Mass

582.6570 Da

Monoisotopic Mass

582.24783 Da

IUPAC Name

Traditional Name

3-[(2Z,5Z)-2-{[3-(2-carboxyethyl)-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methylpyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methyl-1H-pyrrol-3-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C1/N\C(=C(\[H])C2=NC(=O)C(C=C)=C2C)C(C)=C1CCC(O)=O)C1=C(CCC(O)=O)C(C)=C(N1)C(\[H])=C1/N=C(O)C(C)=C1C=C

InChI Identifier

InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13-,27-14-,28-15+

InChI Key

RCNSAJSGRJSBKK-PZMVJIDMSA-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
Turdus merula	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bilirubins. These are organic compounds containing a dicarboxylic acyclic tetrapyrrole derivative.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Bilirubins

Direct Parent

Bilirubins

Alternative Parents

Substituents

Bilirubin skeleton
Dipyrrin
Substituted pyrrole
Dicarboxylic acid or derivatives
Heteroaromatic compound
Pyrroline
Pyrrole
N-acylimine
Secondary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	3.79	ALOGPS
logP	3.06	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	4.62	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	164.44 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	169.68 m³·mol⁻¹	ChemAxon
Polarizability	64.71 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

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Wikipedia Link

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METLIN ID

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PubChem Compound

6323236

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(2z,5z)-2-{[3-(2-carboxyethyl)-5-{[(2z)-3-ethenyl-5-hydroxy-4-methylpyrrol-2-ylidene]methyl}-4-methyl-1h-pyrrol-2-yl]methylidene}-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methyl-1h-pyrrol-3-yl]propanoic acid (NP0200189)

MOL for NP0200189 (3-[(2z,5z)-2-{[3-(2-carboxyethyl)-5-{[(2z)-3-ethenyl-5-hydroxy-4-methylpyrrol-2-ylidene]methyl}-4-methyl-1h-pyrrol-2-yl]methylidene}-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methyl-1h-pyrrol-3-yl]propanoic acid)

3D MOL for NP0200189 (3-[(2z,5z)-2-{[3-(2-carboxyethyl)-5-{[(2z)-3-ethenyl-5-hydroxy-4-methylpyrrol-2-ylidene]methyl}-4-methyl-1h-pyrrol-2-yl]methylidene}-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methyl-1h-pyrrol-3-yl]propanoic acid)

3D SDF for NP0200189 (3-[(2z,5z)-2-{[3-(2-carboxyethyl)-5-{[(2z)-3-ethenyl-5-hydroxy-4-methylpyrrol-2-ylidene]methyl}-4-methyl-1h-pyrrol-2-yl]methylidene}-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methyl-1h-pyrrol-3-yl]propanoic acid)

3D-SDF for NP0200189 (3-[(2z,5z)-2-{[3-(2-carboxyethyl)-5-{[(2z)-3-ethenyl-5-hydroxy-4-methylpyrrol-2-ylidene]methyl}-4-methyl-1h-pyrrol-2-yl]methylidene}-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methyl-1h-pyrrol-3-yl]propanoic acid)

PDB for NP0200189 (3-[(2z,5z)-2-{[3-(2-carboxyethyl)-5-{[(2z)-3-ethenyl-5-hydroxy-4-methylpyrrol-2-ylidene]methyl}-4-methyl-1h-pyrrol-2-yl]methylidene}-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methyl-1h-pyrrol-3-yl]propanoic acid)

3D PDB for NP0200189 (3-[(2z,5z)-2-{[3-(2-carboxyethyl)-5-{[(2z)-3-ethenyl-5-hydroxy-4-methylpyrrol-2-ylidene]methyl}-4-methyl-1h-pyrrol-2-yl]methylidene}-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methyl-1h-pyrrol-3-yl]propanoic acid)

SMILES for NP0200189 (3-[(2z,5z)-2-{[3-(2-carboxyethyl)-5-{[(2z)-3-ethenyl-5-hydroxy-4-methylpyrrol-2-ylidene]methyl}-4-methyl-1h-pyrrol-2-yl]methylidene}-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methyl-1h-pyrrol-3-yl]propanoic acid)

INCHI for NP0200189 (3-[(2z,5z)-2-{[3-(2-carboxyethyl)-5-{[(2z)-3-ethenyl-5-hydroxy-4-methylpyrrol-2-ylidene]methyl}-4-methyl-1h-pyrrol-2-yl]methylidene}-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methyl-1h-pyrrol-3-yl]propanoic acid)

Structure for NP0200189 (3-[(2z,5z)-2-{[3-(2-carboxyethyl)-5-{[(2z)-3-ethenyl-5-hydroxy-4-methylpyrrol-2-ylidene]methyl}-4-methyl-1h-pyrrol-2-yl]methylidene}-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methyl-1h-pyrrol-3-yl]propanoic acid)

3D Structure for NP0200189 (3-[(2z,5z)-2-{[3-(2-carboxyethyl)-5-{[(2z)-3-ethenyl-5-hydroxy-4-methylpyrrol-2-ylidene]methyl}-4-methyl-1h-pyrrol-2-yl]methylidene}-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methyl-1h-pyrrol-3-yl]propanoic acid)