ChemFOnt: Showing chemical card for 3-(2-{[(2E)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-3,4-dihydro-2H-pyrrol-2-ylidene]methyl}-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid (CFc000167769)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 00:01:57 UTC

Chemfont ID

CFc000167769

Molecule Identification

Common Name

3-(2-{[(2E)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-3,4-dihydro-2H-pyrrol-2-ylidene]methyl}-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid

Definition

3-(2-{[(2E)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-3,4-dihydro-2H-pyrrol-2-ylidene]methyl}-5-{[(2E)-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 dipyrrins. Dipyrrins are compounds containing two pyrrole rings fused via a methine (-C=) group. Based on a literature review very few articles have been published on 3-(2-{[(2E)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-3,4-dihydro-2H-pyrrol-2-ylidene]methyl}-5-{[(2E)-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-{[(2E)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-3,4-dihydro-2H-pyrrol-2-ylidene]methyl}-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoate	Generator

Chemical Formula

C₂₅H₂₉N₃O₆

Average Molecular Weight

467.522

Monoisotopic Molecular Weight

467.205635666

IUPAC Name

3-(2-{[(2E)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-3,4-dihydro-2H-pyrrol-2-ylidene]methyl}-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid

Traditional Name

3-(2-{[(2E)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-3,4-dihydropyrrol-2-ylidene]methyl}-5-{[(2E)-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(CCC(O)=O)C(C)=C(N1)C(\[H])=C1\N=C(O)C(C)=C1C=C)=C1/N=C(O)C(C)C1CCC(O)=O

InChI Identifier

InChI=1S/C25H29N3O6/c1-5-15-13(3)24(33)27-19(15)10-18-12(2)16(6-8-22(29)30)20(26-18)11-21-17(7-9-23(31)32)14(4)25(34)28-21/h5,10-11,14,17,26H,1,6-9H2,2-4H3,(H,27,33)(H,28,34)(H,29,30)(H,31,32)/b19-10+,21-11+

InChI Key

XEMRHELFFMDPER-WOEXBRBNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipyrrins. Dipyrrins are compounds containing two pyrrole rings fused via a methine (-C=) group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

Dipyrrins

Alternative Parents

Substituents

Dipyrrin
Dicarboxylic acid or derivatives
Pyrroline
Cyclic carboximidic acid
Heteroaromatic compound
Lactim
Carboxylic acid derivative
Carboxylic acid
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic nitrogen 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	0.032 g/L	ALOGPS
logP	1.42	ALOGPS
logP	1.74	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	4.17	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.57 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	130.16 m³·mol⁻¹	ChemAxon
Polarizability	50.15 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0187505

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-{[(2E)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-3,4-dihydro-2H-pyrrol-2-ylidene]methyl}-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid (CFc000167769)

MOL for CFc000167769 (3-(2-{[(2E)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-3,4-dihydro-2H-pyrrol-2-ylidene]methyl}-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid)

3D MOL for CFc000167769 (3-(2-{[(2E)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-3,4-dihydro-2H-pyrrol-2-ylidene]methyl}-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid)

3D SDF for CFc000167769 (3-(2-{[(2E)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-3,4-dihydro-2H-pyrrol-2-ylidene]methyl}-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid)

3D-SDF for CFc000167769 (3-(2-{[(2E)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-3,4-dihydro-2H-pyrrol-2-ylidene]methyl}-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid)

PDB for CFc000167769 (3-(2-{[(2E)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-3,4-dihydro-2H-pyrrol-2-ylidene]methyl}-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid)

3D PDB for CFc000167769 (3-(2-{[(2E)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-3,4-dihydro-2H-pyrrol-2-ylidene]methyl}-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid)

SMILES for CFc000167769 (3-(2-{[(2E)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-3,4-dihydro-2H-pyrrol-2-ylidene]methyl}-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid)

INCHI for CFc000167769 (3-(2-{[(2E)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-3,4-dihydro-2H-pyrrol-2-ylidene]methyl}-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid)

Structure for CFc000167769 (3-(2-{[(2E)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-3,4-dihydro-2H-pyrrol-2-ylidene]methyl}-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid)

3D Structure for CFc000167769 (3-(2-{[(2E)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-3,4-dihydro-2H-pyrrol-2-ylidene]methyl}-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid)