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

C31H31F4N3O6 — CID 58682082

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

(2S,4R)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 58682082) has the molecular formula C31H31F4N3O6 and a molecular weight of 617.60 g/mol. Its IUPAC name is (2S,4R)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 58682082
• Molecular Formula: C31H31F4N3O6
• Molecular Weight: 617.60 g/mol
• Exact Mass: 617.21
• IUPAC Name: (2S,4R)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(F)cc1C(F)(F)F
• InChI: InChI=1S/C31H31F4N3O6/c1-17-22(8-5-9-26(17)40)28(42)37-24(12-18-6-3-2-4-7-18)27(41)30(44)38-16-21(39)14-25(38)29(43)36-15-19-10-11-20(32)13-23(19)31(33,34)35/h2-11,13,21,24-25,27,39-41H,12,14-16H2,1H3,(H,36,43)(H,37,42)/t21-,24+,25+,27+/m1/s1
• InChIKey: QMMXUCDZDIOLPY-BQXMOOCUSA-N
• XLogP: 2.84
• TPSA: 139.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.60
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide (CID 58682082) is (2S,4R)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide is Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(F)cc1C(F)(F)F.

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

The InChIKey is QMMXUCDZDIOLPY-BQXMOOCUSA-N. The full InChI is InChI=1S/C31H31F4N3O6/c1-17-22(8-5-9-26(17)40)28(42)37-24(12-18-6-3-2-4-7-18)27(41)30(44)38-16-21(39)14-25(38)29(43)36-15-19-10-11-20(32)13-23(19)31(33,34)35/h2-11,13,21,24-25,27,39-41H,12,14-16H2,1H3,(H,36,43)(H,37,42)/t21-,24+,25+,27+/m1/s1.

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

(2S,4R)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 617.60 g/mol, XLogP of 2.84, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58682082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).