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

C31H31ClF3N3O5 — CID 163921562

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

(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methylpyrrolidine-2-carboxamide (PubChem CID 163921562) has the molecular formula C31H31ClF3N3O5 and a molecular weight of 618.05 g/mol. Its IUPAC name is (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methylpyrrolidine-2-carboxamide
• PubChem CID: 163921562
• Molecular Formula: C31H31ClF3N3O5
• Molecular Weight: 618.05 g/mol
• Exact Mass: 617.19
• IUPAC Name: (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methylpyrrolidine-2-carboxamide
• SMILES: Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C(C)[C@H]1C(=O)NCc1ccc(F)cc1Cl
• InChI: InChI=1S/C31H31ClF3N3O5/c1-17-22(9-6-10-25(17)39)28(41)37-24(13-19-7-4-3-5-8-19)27(40)30(43)38-16-31(34,35)18(2)26(38)29(42)36-15-20-11-12-21(33)14-23(20)32/h3-12,14,18,24,26-27,39-40H,13,15-16H2,1-2H3,(H,36,42)(H,37,41)/t18?,24-,26-,27-/m0/s1
• InChIKey: RAVJNEHWLKKNDU-GKPNDSHWSA-N
• XLogP: 3.99
• 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	618.05
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methylpyrrolidine-2-carboxamide (CID 163921562) is (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methylpyrrolidine-2-carboxamide is Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C(C)[C@H]1C(=O)NCc1ccc(F)cc1Cl.

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

The InChIKey is RAVJNEHWLKKNDU-GKPNDSHWSA-N. The full InChI is InChI=1S/C31H31ClF3N3O5/c1-17-22(9-6-10-25(17)39)28(41)37-24(13-19-7-4-3-5-8-19)27(40)30(43)38-16-31(34,35)18(2)26(38)29(42)36-15-20-11-12-21(33)14-23(20)32/h3-12,14,18,24,26-27,39-40H,13,15-16H2,1-2H3,(H,36,42)(H,37,41)/t18?,24-,26-,27-/m0/s1.

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

(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methylpyrrolidine-2-carboxamide has a molecular weight of 618.05 g/mol, XLogP of 3.99, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163921562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).