N-[6-cyano-1-[3-[(3R)-5-[[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]amino]-3-hydroxy-5-oxo-3-phenylpentyl]-1,2-oxazol-5-yl]benzimidazol-2-yl]-3,3-dimethylbutanamide

C42H36FN9O4 — CID 142339980

About N-[6-cyano-1-[3-[(3R)-5-[[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]amino]-3-hydroxy-5-oxo-3-phenylpentyl]-1,2-oxazol-5-yl]benzimidazol-2-yl]-3,3-dimethylbutanamide

N-[6-cyano-1-[3-[(3R)-5-[[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]amino]-3-hydroxy-5-oxo-3-phenylpentyl]-1,2-oxazol-5-yl]benzimidazol-2-yl]-3,3-dimethylbutanamide (PubChem CID 142339980) has the molecular formula C42H36FN9O4 and a molecular weight of 749.81 g/mol. Its IUPAC name is N-[6-cyano-1-[3-[(3R)-5-[[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]amino]-3-hydroxy-5-oxo-3-phenylpentyl]-1,2-oxazol-5-yl]benzimidazol-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[6-cyano-1-[3-[(3R)-5-[[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]amino]-3-hydroxy-5-oxo-3-phenylpentyl]-1,2-oxazol-5-yl]benzimidazol-2-yl]-3,3-dimethylbutanamide
• PubChem CID: 142339980
• Molecular Formula: C42H36FN9O4
• Molecular Weight: 749.81 g/mol
• Exact Mass: 749.29
• IUPAC Name: N-[6-cyano-1-[3-[(3R)-5-[[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]amino]-3-hydroxy-5-oxo-3-phenylpentyl]-1,2-oxazol-5-yl]benzimidazol-2-yl]-3,3-dimethylbutanamide
• SMILES: CC(C)(C)CC(=O)Nc1nc2ccc(C#N)cc2n1-c1cc(CC[C@@](O)(CC(=O)Nc2nc3ccc(C#N)cc3n2-c2ccc(F)cc2)c2ccccc2)no1
• InChI: InChI=1S/C42H36FN9O4/c1-41(2,3)22-36(53)48-40-47-33-16-10-27(25-45)20-35(33)52(40)38-21-30(50-56-38)17-18-42(55,28-7-5-4-6-8-28)23-37(54)49-39-46-32-15-9-26(24-44)19-34(32)51(39)31-13-11-29(43)12-14-31/h4-16,19-21,55H,17-18,22-23H2,1-3H3,(H,46,49,54)(H,47,48,53)/t42-/m1/s1
• InChIKey: QUSSOEVELSSUCX-HUESYALOSA-N
• XLogP: 7.46
• TPSA: 187.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.81
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[6-cyano-1-[3-[(3R)-5-[[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]amino]-3-hydroxy-5-oxo-3-phenylpentyl]-1,2-oxazol-5-yl]benzimidazol-2-yl]-3,3-dimethylbutanamide?

The IUPAC name of N-[6-cyano-1-[3-[(3R)-5-[[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]amino]-3-hydroxy-5-oxo-3-phenylpentyl]-1,2-oxazol-5-yl]benzimidazol-2-yl]-3,3-dimethylbutanamide (CID 142339980) is N-[6-cyano-1-[3-[(3R)-5-[[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]amino]-3-hydroxy-5-oxo-3-phenylpentyl]-1,2-oxazol-5-yl]benzimidazol-2-yl]-3,3-dimethylbutanamide.

What is the SMILES notation for N-[6-cyano-1-[3-[(3R)-5-[[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]amino]-3-hydroxy-5-oxo-3-phenylpentyl]-1,2-oxazol-5-yl]benzimidazol-2-yl]-3,3-dimethylbutanamide?

The canonical SMILES for N-[6-cyano-1-[3-[(3R)-5-[[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]amino]-3-hydroxy-5-oxo-3-phenylpentyl]-1,2-oxazol-5-yl]benzimidazol-2-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1nc2ccc(C#N)cc2n1-c1cc(CC[C@@](O)(CC(=O)Nc2nc3ccc(C#N)cc3n2-c2ccc(F)cc2)c2ccccc2)no1.

What is the InChIKey of N-[6-cyano-1-[3-[(3R)-5-[[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]amino]-3-hydroxy-5-oxo-3-phenylpentyl]-1,2-oxazol-5-yl]benzimidazol-2-yl]-3,3-dimethylbutanamide?

The InChIKey is QUSSOEVELSSUCX-HUESYALOSA-N. The full InChI is InChI=1S/C42H36FN9O4/c1-41(2,3)22-36(53)48-40-47-33-16-10-27(25-45)20-35(33)52(40)38-21-30(50-56-38)17-18-42(55,28-7-5-4-6-8-28)23-37(54)49-39-46-32-15-9-26(24-44)19-34(32)51(39)31-13-11-29(43)12-14-31/h4-16,19-21,55H,17-18,22-23H2,1-3H3,(H,46,49,54)(H,47,48,53)/t42-/m1/s1.

What are the key properties of N-[6-cyano-1-[3-[(3R)-5-[[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]amino]-3-hydroxy-5-oxo-3-phenylpentyl]-1,2-oxazol-5-yl]benzimidazol-2-yl]-3,3-dimethylbutanamide?

N-[6-cyano-1-[3-[(3R)-5-[[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]amino]-3-hydroxy-5-oxo-3-phenylpentyl]-1,2-oxazol-5-yl]benzimidazol-2-yl]-3,3-dimethylbutanamide has a molecular weight of 749.81 g/mol, XLogP of 7.46, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-cyano-1-[3-[(3R)-5-[[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]amino]-3-hydroxy-5-oxo-3-phenylpentyl]-1,2-oxazol-5-yl]benzimidazol-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 142339980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).