(4R)-N-fluoro-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-4-carboxamide

C32H33F4N3O5S — CID 87800979

About (4R)-N-fluoro-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-4-carboxamide

(4R)-N-fluoro-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 87800979) has the molecular formula C32H33F4N3O5S and a molecular weight of 647.69 g/mol. Its IUPAC name is (4R)-N-fluoro-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-fluoro-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 87800979
• Molecular Formula: C32H33F4N3O5S
• Molecular Weight: 647.69 g/mol
• Exact Mass: 647.21
• IUPAC Name: (4R)-N-fluoro-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-4-carboxamide
• SMILES: Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N(F)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C32H33F4N3O5S/c1-19-22(13-9-15-25(19)40)28(42)37-24(16-20-10-5-4-6-11-20)26(41)29(43)38-18-45-31(2,3)27(38)30(44)39(36)17-21-12-7-8-14-23(21)32(33,34)35/h4-15,24,26-27,40-41H,16-18H2,1-3H3,(H,37,42)/t24-,26-,27+/m0/s1
• InChIKey: ATPDADKAZOHJTJ-DOEKTCAHSA-N
• XLogP: 5.01
• TPSA: 110.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.69
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-N-fluoro-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-4-carboxamide?

The IUPAC name of (4R)-N-fluoro-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-4-carboxamide (CID 87800979) is (4R)-N-fluoro-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for (4R)-N-fluoro-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for (4R)-N-fluoro-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-4-carboxamide is Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N(F)Cc1ccccc1C(F)(F)F.

What is the InChIKey of (4R)-N-fluoro-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-4-carboxamide?

The InChIKey is ATPDADKAZOHJTJ-DOEKTCAHSA-N. The full InChI is InChI=1S/C32H33F4N3O5S/c1-19-22(13-9-15-25(19)40)28(42)37-24(16-20-10-5-4-6-11-20)26(41)29(43)38-18-45-31(2,3)27(38)30(44)39(36)17-21-12-7-8-14-23(21)32(33,34)35/h4-15,24,26-27,40-41H,16-18H2,1-3H3,(H,37,42)/t24-,26-,27+/m0/s1.

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

(4R)-N-fluoro-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 647.69 g/mol, XLogP of 5.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-fluoro-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 87800979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).