ChemFOnt: Showing chemical card for 3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid (CFc000234830)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:06:01 UTC

Chemfont ID

CFc000234830

Molecule Identification

Common Name

3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid

Definition

N-6022 belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond. Based on a literature review very few articles have been published on N-6022.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[1-(4-Carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl]propanoate	Generator

Chemical Formula

C₂₄H₂₂N₄O₃

Average Molecular Weight

414.4565

Monoisotopic Molecular Weight

414.16919059

IUPAC Name

3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl]propanoic acid

Traditional Name

3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(imidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

CC1=CC(=CC=C1N1C(CCC(O)=O)=CC=C1C1=CC=C(C=C1)N1C=CN=C1)C(N)=O

InChI Identifier

InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)

InChI Key

YVPGZQLRPAGKLA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Phenylimidazoles

Alternative Parents

Substituents

1-phenylimidazole
2-phenylpyrrole
1-phenylpyrrole
Benzamide
Benzoic acid or derivatives
Toluamide
M-toluamide
Imidazolyl carboxylic acid derivative
Benzoyl
Toluene
Benzenoid
Substituted pyrrole
N-substituted imidazole
Monocyclic benzene moiety
Pyrrole
Heteroaromatic compound
Carboxamide group
Primary carboxylic acid amide
Azacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	3.2	ALOGPS
logP	0.76	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.73	ChemAxon
pKa (Strongest Basic)	6.44	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.83 m³·mol⁻¹	ChemAxon
Polarizability	44.25 Å³	ChemAxon
Number of Rings	4	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

HMDB0255305

DrugBank ID

DB12206

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26325209

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44623946

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid (CFc000234830)

MOL for CFc000234830 (3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid)

3D MOL for CFc000234830 (3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid)

3D SDF for CFc000234830 (3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid)

3D-SDF for CFc000234830 (3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid)

PDB for CFc000234830 (3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid)

3D PDB for CFc000234830 (3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid)

SMILES for CFc000234830 (3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid)

INCHI for CFc000234830 (3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid)

Structure for CFc000234830 (3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid)

3D Structure for CFc000234830 (3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid)