5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid

C22H22N2O4 — CID 70520021

IUPAC5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid
SMILESCc1ccc(CC(NC(=O)c2ccc(C#N)cc2)C(=O)CC(C)C(=O)O)cc1
InChIInChI=1S/C22H22N2O4/c1-14-3-5-16(6-4-14)12-19(20(25)11-15(2)22(27)28)24-21(26)18-9-7-17(13-23)8-10-18/h3-10,15,19H,11-12H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyOOOSACHNYAANGS-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.89
Rot. Bonds8

About 5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid

5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid (PubChem CID 70520021) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid.

Molecular Properties

Compound Name5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid
PubChem CID70520021
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid
SMILESCc1ccc(CC(NC(=O)c2ccc(C#N)cc2)C(=O)CC(C)C(=O)O)cc1
InChIInChI=1S/C22H22N2O4/c1-14-3-5-16(6-4-14)12-19(20(25)11-15(2)22(27)28)24-21(26)18-9-7-17(13-23)8-10-18/h3-10,15,19H,11-12H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyOOOSACHNYAANGS-UHFFFAOYSA-N
XLogP2.89
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic 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 5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid?
The IUPAC name of 5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid (CID 70520021) is 5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid.
What is the SMILES notation for 5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid?
The canonical SMILES for 5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid is Cc1ccc(CC(NC(=O)c2ccc(C#N)cc2)C(=O)CC(C)C(=O)O)cc1.
What is the InChIKey of 5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid?
The InChIKey is OOOSACHNYAANGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-14-3-5-16(6-4-14)12-19(20(25)11-15(2)22(27)28)24-21(26)18-9-7-17(13-23)8-10-18/h3-10,15,19H,11-12H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid?
5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid has a molecular weight of 378.43 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyanobenzoyl)amino]-2-methyl-6-(4-methylphenyl)-4-oxohexanoic acid is sourced from PubChem (CID 70520021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).