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

C24H22N4O3 — CID 46179378

IUPAC3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-c1c(-c2ccc(-n3ccnc3)cc2)ccn1CCC(=O)O
InChIInChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-7-20(16)23-21(8-11-27(23)12-9-22(29)30)17-2-5-19(6-3-17)28-13-10-26-15-28/h2-8,10-11,13-15H,9,12H2,1H3,(H2,25,31)(H,29,30)
InChIKeyCPOQTXKWWFQYCF-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.89
Rot. Bonds7

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

3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid (PubChem CID 46179378) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid
PubChem CID46179378
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-c1c(-c2ccc(-n3ccnc3)cc2)ccn1CCC(=O)O
InChIInChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-7-20(16)23-21(8-11-27(23)12-9-22(29)30)17-2-5-19(6-3-17)28-13-10-26-15-28/h2-8,10-11,13-15H,9,12H2,1H3,(H2,25,31)(H,29,30)
InChIKeyCPOQTXKWWFQYCF-UHFFFAOYSA-N
XLogP3.89
TPSA103.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid?
The IUPAC name of 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid (CID 46179378) is 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid is Cc1cc(C(N)=O)ccc1-c1c(-c2ccc(-n3ccnc3)cc2)ccn1CCC(=O)O.
What is the InChIKey of 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid?
The InChIKey is CPOQTXKWWFQYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-7-20(16)23-21(8-11-27(23)12-9-22(29)30)17-2-5-19(6-3-17)28-13-10-26-15-28/h2-8,10-11,13-15H,9,12H2,1H3,(H2,25,31)(H,29,30).
What are the key properties of 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid?
3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid has a molecular weight of 414.47 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 46179378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).