(2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethylpyrrolidine-2-carboxamide

C31H40F3N3O5 — CID 5279000

About (2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethylpyrrolidine-2-carboxamide

(2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethylpyrrolidine-2-carboxamide (PubChem CID 5279000) has the molecular formula C31H40F3N3O5 and a molecular weight of 591.67 g/mol. Its IUPAC name is (2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
• PubChem CID: 5279000
• Molecular Formula: C31H40F3N3O5
• Molecular Weight: 591.67 g/mol
• Exact Mass: 591.29
• IUPAC Name: (2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
• SMILES: Cc1cc(O)c(C)c(C(=O)N[C@@H](Cc2cccc(F)c2)[C@H](O)C(=O)N2CC(F)(F)C(C)(C)[C@H]2C(=O)NCC(C)(C)C)c1
• InChI: InChI=1S/C31H40F3N3O5/c1-17-11-21(18(2)23(38)12-17)26(40)36-22(14-19-9-8-10-20(32)13-19)24(39)28(42)37-16-31(33,34)30(6,7)25(37)27(41)35-15-29(3,4)5/h8-13,22,24-25,38-39H,14-16H2,1-7H3,(H,35,41)(H,36,40)/t22-,24-,25+/m0/s1
• InChIKey: PKMVNFSYUMRAAV-ZKMPZPQNSA-N
• XLogP: 3.88
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethylpyrrolidine-2-carboxamide (CID 5279000) is (2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethylpyrrolidine-2-carboxamide is Cc1cc(O)c(C)c(C(=O)N[C@@H](Cc2cccc(F)c2)[C@H](O)C(=O)N2CC(F)(F)C(C)(C)[C@H]2C(=O)NCC(C)(C)C)c1.

What is the InChIKey of (2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?

The InChIKey is PKMVNFSYUMRAAV-ZKMPZPQNSA-N. The full InChI is InChI=1S/C31H40F3N3O5/c1-17-11-21(18(2)23(38)12-17)26(40)36-22(14-19-9-8-10-20(32)13-19)24(39)28(42)37-16-31(33,34)30(6,7)25(37)27(41)35-15-29(3,4)5/h8-13,22,24-25,38-39H,14-16H2,1-7H3,(H,35,41)(H,36,40)/t22-,24-,25+/m0/s1.

What are the key properties of (2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?

(2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethylpyrrolidine-2-carboxamide has a molecular weight of 591.67 g/mol, XLogP of 3.88, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2,2-dimethylpropyl)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 5279000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).