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

C28H31F6N3O5 — CID 5278984

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

(2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 5278984) has the molecular formula C28H31F6N3O5 and a molecular weight of 603.56 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
• PubChem CID: 5278984
• Molecular Formula: C28H31F6N3O5
• Molecular Weight: 603.56 g/mol
• Exact Mass: 603.22
• IUPAC Name: (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-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(F)(F)F)c1
• InChI: InChI=1S/C28H31F6N3O5/c1-14-8-18(15(2)20(38)9-14)23(40)36-19(11-16-6-5-7-17(29)10-16)21(39)25(42)37-13-27(30,31)26(3,4)22(37)24(41)35-12-28(32,33)34/h5-10,19,21-22,38-39H,11-13H2,1-4H3,(H,35,41)(H,36,40)/t19-,21-,22+/m0/s1
• InChIKey: GHIUAESTYCSOGQ-ILWGZMRPSA-N
• XLogP: 3.40
• 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	603.56
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 5278984) is (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-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(F)(F)F)c1.

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

The InChIKey is GHIUAESTYCSOGQ-ILWGZMRPSA-N. The full InChI is InChI=1S/C28H31F6N3O5/c1-14-8-18(15(2)20(38)9-14)23(40)36-19(11-16-6-5-7-17(29)10-16)21(39)25(42)37-13-27(30,31)26(3,4)22(37)24(41)35-12-28(32,33)34/h5-10,19,21-22,38-39H,11-13H2,1-4H3,(H,35,41)(H,36,40)/t19-,21-,22+/m0/s1.

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

(2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 603.56 g/mol, XLogP of 3.40, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 5278984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).