(4R)-3-[(2S,3S)-3-[(2,6-difluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

C31H33F2N3O4S — CID 58788577

About (4R)-3-[(2S,3S)-3-[(2,6-difluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

(4R)-3-[(2S,3S)-3-[(2,6-difluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 58788577) has the molecular formula C31H33F2N3O4S and a molecular weight of 581.69 g/mol. Its IUPAC name is (4R)-3-[(2S,3S)-3-[(2,6-difluorobenzoyl)amino]-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-[(2,6-difluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 58788577
• Molecular Formula: C31H33F2N3O4S
• Molecular Weight: 581.69 g/mol
• Exact Mass: 581.22
• IUPAC Name: (4R)-3-[(2S,3S)-3-[(2,6-difluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• SMILES: Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2c(F)cccc2F)CSC1(C)C
• InChI: InChI=1S/C31H33F2N3O4S/c1-19-10-7-8-13-21(19)17-34-29(39)27-31(2,3)41-18-36(27)30(40)26(37)24(16-20-11-5-4-6-12-20)35-28(38)25-22(32)14-9-15-23(25)33/h4-15,24,26-27,37H,16-18H2,1-3H3,(H,34,39)(H,35,38)/t24-,26-,27+/m0/s1
• InChIKey: JULSVSGQYYWQQB-DOEKTCAHSA-N
• XLogP: 3.97
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.69
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S,3S)-3-[(2,6-difluorobenzoyl)amino]-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-[(2,6-difluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 58788577) is (4R)-3-[(2S,3S)-3-[(2,6-difluorobenzoyl)amino]-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-[(2,6-difluorobenzoyl)amino]-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-[(2,6-difluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2c(F)cccc2F)CSC1(C)C.

What is the InChIKey of (4R)-3-[(2S,3S)-3-[(2,6-difluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The InChIKey is JULSVSGQYYWQQB-DOEKTCAHSA-N. The full InChI is InChI=1S/C31H33F2N3O4S/c1-19-10-7-8-13-21(19)17-34-29(39)27-31(2,3)41-18-36(27)30(40)26(37)24(16-20-11-5-4-6-12-20)35-28(38)25-22(32)14-9-15-23(25)33/h4-15,24,26-27,37H,16-18H2,1-3H3,(H,34,39)(H,35,38)/t24-,26-,27+/m0/s1.

What are the key properties of (4R)-3-[(2S,3S)-3-[(2,6-difluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

(4R)-3-[(2S,3S)-3-[(2,6-difluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 581.69 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[(2S,3S)-3-[(2,6-difluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 58788577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).