(3S)-5-[(2S)-1-(5-fluorobenzimidazol-1-yl)-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]oxy-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one

C34H27F7N4O4 — CID 159654206

About (3S)-5-[(2S)-1-(5-fluorobenzimidazol-1-yl)-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]oxy-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one

(3S)-5-[(2S)-1-(5-fluorobenzimidazol-1-yl)-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]oxy-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one (PubChem CID 159654206) has the molecular formula C34H27F7N4O4 and a molecular weight of 688.60 g/mol. Its IUPAC name is (3S)-5-[(2S)-1-(5-fluorobenzimidazol-1-yl)-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]oxy-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one.

Molecular Properties

• Compound Name: (3S)-5-[(2S)-1-(5-fluorobenzimidazol-1-yl)-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]oxy-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one
• PubChem CID: 159654206
• Molecular Formula: C34H27F7N4O4
• Molecular Weight: 688.60 g/mol
• Exact Mass: 688.19
• IUPAC Name: (3S)-5-[(2S)-1-(5-fluorobenzimidazol-1-yl)-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]oxy-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one
• SMILES: [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CCO[C@@](C)(Cn2cnc3cc(F)ccc32)C(=O)Cc2ccc([N+]#[C-])c(C(F)(F)F)c2)cc1C(F)(F)F
• InChI: InChI=1S/C34H27F7N4O4/c1-31(48,29(46)15-20-5-8-25(42-3)23(13-20)33(36,37)38)11-12-49-32(2,18-45-19-44-27-17-22(35)7-10-28(27)45)30(47)16-21-6-9-26(43-4)24(14-21)34(39,40)41/h5-10,13-14,17,19,48H,11-12,15-16,18H2,1-2H3/t31-,32-/m0/s1
• InChIKey: MRYVDNCICAFWHO-ACHIHNKUSA-N
• XLogP: 7.85
• TPSA: 90.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.60
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(2S)-1-(5-fluorobenzimidazol-1-yl)-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]oxy-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one?

The IUPAC name of (3S)-5-[(2S)-1-(5-fluorobenzimidazol-1-yl)-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]oxy-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one (CID 159654206) is (3S)-5-[(2S)-1-(5-fluorobenzimidazol-1-yl)-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]oxy-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one.

What is the SMILES notation for (3S)-5-[(2S)-1-(5-fluorobenzimidazol-1-yl)-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]oxy-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one?

The canonical SMILES for (3S)-5-[(2S)-1-(5-fluorobenzimidazol-1-yl)-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]oxy-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CCO[C@@](C)(Cn2cnc3cc(F)ccc32)C(=O)Cc2ccc([N+]#[C-])c(C(F)(F)F)c2)cc1C(F)(F)F.

What is the InChIKey of (3S)-5-[(2S)-1-(5-fluorobenzimidazol-1-yl)-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]oxy-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one?

The InChIKey is MRYVDNCICAFWHO-ACHIHNKUSA-N. The full InChI is InChI=1S/C34H27F7N4O4/c1-31(48,29(46)15-20-5-8-25(42-3)23(13-20)33(36,37)38)11-12-49-32(2,18-45-19-44-27-17-22(35)7-10-28(27)45)30(47)16-21-6-9-26(43-4)24(14-21)34(39,40)41/h5-10,13-14,17,19,48H,11-12,15-16,18H2,1-2H3/t31-,32-/m0/s1.

What are the key properties of (3S)-5-[(2S)-1-(5-fluorobenzimidazol-1-yl)-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]oxy-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one?

(3S)-5-[(2S)-1-(5-fluorobenzimidazol-1-yl)-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]oxy-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one has a molecular weight of 688.60 g/mol, XLogP of 7.85, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-[(2S)-1-(5-fluorobenzimidazol-1-yl)-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]oxy-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one is sourced from PubChem (CID 159654206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).