(S)-N-((2S,3R)-1-cyclohexyl-3-hydroxy-4-oxo-5-phenylpentan-2-yl)-2-(2-(3,5-difluorophenyl)acetamido)-4-methylpentanamide

C31H40F2N2O4 — CID 10459991

About (S)-N-((2S,3R)-1-cyclohexyl-3-hydroxy-4-oxo-5-phenylpentan-2-yl)-2-(2-(3,5-difluorophenyl)acetamido)-4-methylpentanamide

(S)-N-((2S,3R)-1-cyclohexyl-3-hydroxy-4-oxo-5-phenylpentan-2-yl)-2-(2-(3,5-difluorophenyl)acetamido)-4-methylpentanamide (PubChem CID 10459991) has the molecular formula C31H40F2N2O4 and a molecular weight of 542.70 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-oxo-5-phenylpentan-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (S)-N-((2S,3R)-1-cyclohexyl-3-hydroxy-4-oxo-5-phenylpentan-2-yl)-2-(2-(3,5-difluorophenyl)acetamido)-4-methylpentanamide
• PubChem CID: 10459991
• Molecular Formula: C31H40F2N2O4
• Molecular Weight: 542.70 g/mol
• Exact Mass: 542.30
• IUPAC Name: (2S)-N-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-oxo-5-phenylpentan-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]-4-methylpentanamide
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H](C(=O)CC2=CC=CC=C2)O)NC(=O)CC3=CC(=CC(=C3)F)F
• InChI: InChI=1S/C31H40F2N2O4/c1-20(2)13-27(34-29(37)18-23-14-24(32)19-25(33)15-23)31(39)35-26(16-21-9-5-3-6-10-21)30(38)28(36)17-22-11-7-4-8-12-22/h4,7-8,11-12,14-15,19-21,26-27,30,38H,3,5-6,9-10,13,16-18H2,1-2H3,(H,34,37)(H,35,39)/t26-,27-,30+/m0/s1
• InChIKey: BJMNUVVFPQVFTR-FEVNIDIWSA-N
• XLogP: 6.30
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: 773

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.70
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (S)-N-((2S,3R)-1-cyclohexyl-3-hydroxy-4-oxo-5-phenylpentan-2-yl)-2-(2-(3,5-difluorophenyl)acetamido)-4-methylpentanamide?

The IUPAC name of (S)-N-((2S,3R)-1-cyclohexyl-3-hydroxy-4-oxo-5-phenylpentan-2-yl)-2-(2-(3,5-difluorophenyl)acetamido)-4-methylpentanamide (CID 10459991) is (2S)-N-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-oxo-5-phenylpentan-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]-4-methylpentanamide.

What is the SMILES notation for (S)-N-((2S,3R)-1-cyclohexyl-3-hydroxy-4-oxo-5-phenylpentan-2-yl)-2-(2-(3,5-difluorophenyl)acetamido)-4-methylpentanamide?

The canonical SMILES for (S)-N-((2S,3R)-1-cyclohexyl-3-hydroxy-4-oxo-5-phenylpentan-2-yl)-2-(2-(3,5-difluorophenyl)acetamido)-4-methylpentanamide is CC(C)C[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H](C(=O)CC2=CC=CC=C2)O)NC(=O)CC3=CC(=CC(=C3)F)F.

What is the InChIKey of (S)-N-((2S,3R)-1-cyclohexyl-3-hydroxy-4-oxo-5-phenylpentan-2-yl)-2-(2-(3,5-difluorophenyl)acetamido)-4-methylpentanamide?

The InChIKey is BJMNUVVFPQVFTR-FEVNIDIWSA-N. The full InChI is InChI=1S/C31H40F2N2O4/c1-20(2)13-27(34-29(37)18-23-14-24(32)19-25(33)15-23)31(39)35-26(16-21-9-5-3-6-10-21)30(38)28(36)17-22-11-7-4-8-12-22/h4,7-8,11-12,14-15,19-21,26-27,30,38H,3,5-6,9-10,13,16-18H2,1-2H3,(H,34,37)(H,35,39)/t26-,27-,30+/m0/s1.

What are the key properties of (S)-N-((2S,3R)-1-cyclohexyl-3-hydroxy-4-oxo-5-phenylpentan-2-yl)-2-(2-(3,5-difluorophenyl)acetamido)-4-methylpentanamide?

(S)-N-((2S,3R)-1-cyclohexyl-3-hydroxy-4-oxo-5-phenylpentan-2-yl)-2-(2-(3,5-difluorophenyl)acetamido)-4-methylpentanamide has a molecular weight of 542.70 g/mol, XLogP of 6.30, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-N-((2S,3R)-1-cyclohexyl-3-hydroxy-4-oxo-5-phenylpentan-2-yl)-2-(2-(3,5-difluorophenyl)acetamido)-4-methylpentanamide is sourced from PubChem (CID 10459991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).