ChemFOnt: Showing chemical card for 3-(2-{[3-(2-carboxyethyl)-5-{[(2Z)-4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]methyl}-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid (CFc000135410)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:08:20 UTC

Chemfont ID

CFc000135410

Molecule Identification

Common Name

Definition

3-(2-{[3-(2-carboxyethyl)-5-{[(2Z)-4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]methyl}-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-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. Based on a literature review very few articles have been published on 3-(2-{[3-(2-carboxyethyl)-5-{[(2Z)-4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]methyl}-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₃₃H₃₆N₄O₇

Average Molecular Weight

600.672

Monoisotopic Molecular Weight

600.258399515

IUPAC Name

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]\C(C1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(CO)=C(N2)C(\[H])=C2/N=C(O)C(C=C)=C2C)N1)=C1\N=C(O)C(C)=C1C=C

InChI Identifier

InChI=1S/C33H36N4O7/c1-6-19-18(5)32(43)37-26(19)12-24-17(4)21(8-10-30(39)40)27(34-24)14-28-22(9-11-31(41)42)23(15-38)29(35-28)13-25-16(3)20(7-2)33(44)36-25/h6-7,12-13,34-35,38H,1-2,8-11,14-15H2,3-5H3,(H,36,44)(H,37,43)(H,39,40)(H,41,42)/b25-13-,26-12-

InChI Key

LDICNKSPBVFATH-BZCOCGRYSA-N

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
Dicarboxylic acid or derivatives
Substituted pyrrole
Pyrrole
Heteroaromatic compound
Cyclic carboximidic acid
Carboxylic acid derivative
Carboxylic acid
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Alcohol
Organic oxide
Aromatic alcohol
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.019 g/L	ALOGPS
logP	2.48	ALOGPS
logP	2.07	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	4.25	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	191.59 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	171.71 m³·mol⁻¹	ChemAxon
Polarizability	66.15 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

HMDB0155002

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(2-{[3-(2-carboxyethyl)-5-{[(2Z)-4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]methyl}-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid (CFc000135410)

MOL for CFc000135410 (3-(2-{[3-(2-carboxyethyl)-5-{[(2Z)-4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]methyl}-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid)

3D MOL for CFc000135410 (3-(2-{[3-(2-carboxyethyl)-5-{[(2Z)-4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]methyl}-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid)

3D SDF for CFc000135410 (3-(2-{[3-(2-carboxyethyl)-5-{[(2Z)-4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]methyl}-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid)

3D-SDF for CFc000135410 (3-(2-{[3-(2-carboxyethyl)-5-{[(2Z)-4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]methyl}-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid)

PDB for CFc000135410 (3-(2-{[3-(2-carboxyethyl)-5-{[(2Z)-4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]methyl}-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid)

3D PDB for CFc000135410 (3-(2-{[3-(2-carboxyethyl)-5-{[(2Z)-4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]methyl}-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid)

SMILES for CFc000135410 (3-(2-{[3-(2-carboxyethyl)-5-{[(2Z)-4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]methyl}-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid)

INCHI for CFc000135410 (3-(2-{[3-(2-carboxyethyl)-5-{[(2Z)-4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]methyl}-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid)

Structure for CFc000135410 (3-(2-{[3-(2-carboxyethyl)-5-{[(2Z)-4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]methyl}-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid)

3D Structure for CFc000135410 (3-(2-{[3-(2-carboxyethyl)-5-{[(2Z)-4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]methyl}-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid)