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

C30H41N3O4S — CID 58682373

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

3-[(2S)-2-hydroxy-3-(2-methylpentanoylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 58682373) has the molecular formula C30H41N3O4S and a molecular weight of 539.74 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxy-3-(2-methylpentanoylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(2S)-2-hydroxy-3-(2-methylpentanoylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 58682373
• Molecular Formula: C30H41N3O4S
• Molecular Weight: 539.74 g/mol
• Exact Mass: 539.28
• IUPAC Name: 3-[(2S)-2-hydroxy-3-(2-methylpentanoylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• SMILES: CCCC(C)C(=O)NC(Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1C(=O)NCc1ccccc1C
• InChI: InChI=1S/C30H41N3O4S/c1-6-12-21(3)27(35)32-24(17-22-14-8-7-9-15-22)25(34)29(37)33-19-38-30(4,5)26(33)28(36)31-18-23-16-11-10-13-20(23)2/h7-11,13-16,21,24-26,34H,6,12,17-19H2,1-5H3,(H,31,36)(H,32,35)/t21?,24?,25-,26?/m0/s1
• InChIKey: XHARRKPVFZUBLT-LJWXGCJOSA-N
• XLogP: 3.82
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.74
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[(2S)-2-hydroxy-3-(2-methylpentanoylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 58682373) is 3-[(2S)-2-hydroxy-3-(2-methylpentanoylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

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

The canonical SMILES for 3-[(2S)-2-hydroxy-3-(2-methylpentanoylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is CCCC(C)C(=O)NC(Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1C(=O)NCc1ccccc1C.

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

The InChIKey is XHARRKPVFZUBLT-LJWXGCJOSA-N. The full InChI is InChI=1S/C30H41N3O4S/c1-6-12-21(3)27(35)32-24(17-22-14-8-7-9-15-22)25(34)29(37)33-19-38-30(4,5)26(33)28(36)31-18-23-16-11-10-13-20(23)2/h7-11,13-16,21,24-26,34H,6,12,17-19H2,1-5H3,(H,31,36)(H,32,35)/t21?,24?,25-,26?/m0/s1.

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

3-[(2S)-2-hydroxy-3-(2-methylpentanoylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 539.74 g/mol, XLogP of 3.82, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-hydroxy-3-(2-methylpentanoylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 58682373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).