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

C36H46N4O4S — CID 58682079

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

(4R)-3-[(2S,3S)-3-[(4-butyl-2-methylphenyl)carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 58682079) has the molecular formula C36H46N4O4S and a molecular weight of 630.86 g/mol. Its IUPAC name is (4R)-3-[(2S,3S)-3-[(4-butyl-2-methylphenyl)carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-3-[(2S,3S)-3-[(4-butyl-2-methylphenyl)carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 58682079
• Molecular Formula: C36H46N4O4S
• Molecular Weight: 630.86 g/mol
• Exact Mass: 630.32
• IUPAC Name: (4R)-3-[(2S,3S)-3-[(4-butyl-2-methylphenyl)carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• SMILES: CCCCc1ccc(NC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)c(C)c1
• InChI: InChI=1S/C36H46N4O4S/c1-6-7-14-27-18-19-29(25(3)20-27)38-35(44)39-30(21-26-15-9-8-10-16-26)31(41)34(43)40-23-45-36(4,5)32(40)33(42)37-22-28-17-12-11-13-24(28)2/h8-13,15-20,30-32,41H,6-7,14,21-23H2,1-5H3,(H,37,42)(H2,38,39,44)/t30-,31-,32+/m0/s1
• InChIKey: DFIPXLJQAKPCJK-OWHBQTKESA-N
• XLogP: 5.74
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.86
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4R)-3-[(2S,3S)-3-[(4-butyl-2-methylphenyl)carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 58682079) is (4R)-3-[(2S,3S)-3-[(4-butyl-2-methylphenyl)carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

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

The canonical SMILES for (4R)-3-[(2S,3S)-3-[(4-butyl-2-methylphenyl)carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is CCCCc1ccc(NC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)c(C)c1.

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

The InChIKey is DFIPXLJQAKPCJK-OWHBQTKESA-N. The full InChI is InChI=1S/C36H46N4O4S/c1-6-7-14-27-18-19-29(25(3)20-27)38-35(44)39-30(21-26-15-9-8-10-16-26)31(41)34(43)40-23-45-36(4,5)32(40)33(42)37-22-28-17-12-11-13-24(28)2/h8-13,15-20,30-32,41H,6-7,14,21-23H2,1-5H3,(H,37,42)(H2,38,39,44)/t30-,31-,32+/m0/s1.

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

(4R)-3-[(2S,3S)-3-[(4-butyl-2-methylphenyl)carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 630.86 g/mol, XLogP of 5.74, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[(2S,3S)-3-[(4-butyl-2-methylphenyl)carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 58682079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).