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

C31H35ClN4O4S — CID 21042589

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

3-[3-[(2-chlorophenyl)carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 21042589) has the molecular formula C31H35ClN4O4S and a molecular weight of 595.17 g/mol. Its IUPAC name is 3-[3-[(2-chlorophenyl)carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[(2-chlorophenyl)carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 21042589
• Molecular Formula: C31H35ClN4O4S
• Molecular Weight: 595.17 g/mol
• Exact Mass: 594.21
• IUPAC Name: 3-[3-[(2-chlorophenyl)carbamoylamino]-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)Nc2ccccc2Cl)CSC1(C)C
• InChI: InChI=1S/C31H35ClN4O4S/c1-20-11-7-8-14-22(20)18-33-28(38)27-31(2,3)41-19-36(27)29(39)26(37)25(17-21-12-5-4-6-13-21)35-30(40)34-24-16-10-9-15-23(24)32/h4-16,25-27,37H,17-19H2,1-3H3,(H,33,38)(H2,34,35,40)
• InChIKey: UHMNDDDDHLHIRG-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.17
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[3-[(2-chlorophenyl)carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 21042589) is 3-[3-[(2-chlorophenyl)carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

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

The canonical SMILES for 3-[3-[(2-chlorophenyl)carbamoylamino]-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)Nc2ccccc2Cl)CSC1(C)C.

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

The InChIKey is UHMNDDDDHLHIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN4O4S/c1-20-11-7-8-14-22(20)18-33-28(38)27-31(2,3)41-19-36(27)29(39)26(37)25(17-21-12-5-4-6-13-21)35-30(40)34-24-16-10-9-15-23(24)32/h4-16,25-27,37H,17-19H2,1-3H3,(H,33,38)(H2,34,35,40).

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

3-[3-[(2-chlorophenyl)carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 595.17 g/mol, XLogP of 4.74, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2-chlorophenyl)carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 21042589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).