4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide

C32H34F3N3O5 — CID 143016739

About 4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide

4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide (PubChem CID 143016739) has the molecular formula C32H34F3N3O5 and a molecular weight of 597.63 g/mol. Its IUPAC name is 4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
• PubChem CID: 143016739
• Molecular Formula: C32H34F3N3O5
• Molecular Weight: 597.63 g/mol
• Exact Mass: 597.25
• IUPAC Name: 4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
• SMILES: Cc1c(O)cccc1C(=O)NC(Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C(C)(C)C1C(=O)NCc1ccccc1F
• InChI: InChI=1S/C32H34F3N3O5/c1-19-22(13-9-15-25(19)39)28(41)37-24(16-20-10-5-4-6-11-20)26(40)30(43)38-18-32(34,35)31(2,3)27(38)29(42)36-17-21-12-7-8-14-23(21)33/h4-15,24,26-27,39-40H,16-18H2,1-3H3,(H,36,42)(H,37,41)/t24?,26-,27?/m0/s1
• InChIKey: JIFVOKZAVFMADR-UYYAODIZSA-N
• XLogP: 3.73
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.63
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?

The IUPAC name of 4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide (CID 143016739) is 4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide.

What is the SMILES notation for 4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?

The canonical SMILES for 4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide is Cc1c(O)cccc1C(=O)NC(Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C(C)(C)C1C(=O)NCc1ccccc1F.

What is the InChIKey of 4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?

The InChIKey is JIFVOKZAVFMADR-UYYAODIZSA-N. The full InChI is InChI=1S/C32H34F3N3O5/c1-19-22(13-9-15-25(19)39)28(41)37-24(16-20-10-5-4-6-11-20)26(40)30(43)38-18-32(34,35)31(2,3)27(38)29(42)36-17-21-12-7-8-14-23(21)33/h4-15,24,26-27,39-40H,16-18H2,1-3H3,(H,36,42)(H,37,41)/t24?,26-,27?/m0/s1.

What are the key properties of 4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?

4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide has a molecular weight of 597.63 g/mol, XLogP of 3.73, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143016739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).