3-[3-[(3-cyanobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

C32H34N4O4S — CID 23396415

About 3-[3-[(3-cyanobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

3-[3-[(3-cyanobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 23396415) has the molecular formula C32H34N4O4S and a molecular weight of 570.72 g/mol. Its IUPAC name is 3-[3-[(3-cyanobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[(3-cyanobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 23396415
• Molecular Formula: C32H34N4O4S
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.23
• IUPAC Name: 3-[3-[(3-cyanobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• SMILES: Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2cccc(C#N)c2)CSC1(C)C
• InChI: InChI=1S/C32H34N4O4S/c1-21-10-7-8-14-25(21)19-34-30(39)28-32(2,3)41-20-36(28)31(40)27(37)26(17-22-11-5-4-6-12-22)35-29(38)24-15-9-13-23(16-24)18-33/h4-16,26-28,37H,17,19-20H2,1-3H3,(H,34,39)(H,35,38)
• InChIKey: QOGGAVMATAGQCR-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 122.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-cyanobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The IUPAC name of 3-[3-[(3-cyanobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 23396415) is 3-[3-[(3-cyanobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for 3-[3-[(3-cyanobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for 3-[3-[(3-cyanobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2cccc(C#N)c2)CSC1(C)C.

What is the InChIKey of 3-[3-[(3-cyanobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The InChIKey is QOGGAVMATAGQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4S/c1-21-10-7-8-14-25(21)19-34-30(39)28-32(2,3)41-20-36(28)31(40)27(37)26(17-22-11-5-4-6-12-22)35-29(38)24-15-9-13-23(16-24)18-33/h4-16,26-28,37H,17,19-20H2,1-3H3,(H,34,39)(H,35,38).

What are the key properties of 3-[3-[(3-cyanobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

3-[3-[(3-cyanobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 570.72 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(3-cyanobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 23396415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).