N-[(1S)-1-(2-acetamido-1H-imidazol-5-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide

C34H35N7O4 — CID 5273375

About N-[(1S)-1-(2-acetamido-1H-imidazol-5-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide

N-[(1S)-1-(2-acetamido-1H-imidazol-5-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide (PubChem CID 5273375) has the molecular formula C34H35N7O4 and a molecular weight of 605.70 g/mol. Its IUPAC name is N-[(1S)-1-(2-acetamido-1H-imidazol-5-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(2-acetamido-1H-imidazol-5-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide
• PubChem CID: 5273375
• Molecular Formula: C34H35N7O4
• Molecular Weight: 605.70 g/mol
• Exact Mass: 605.28
• IUPAC Name: N-[(1S)-1-(2-acetamido-1H-imidazol-5-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide
• SMILES: CC(=O)Nc1ncc([C@H](Cc2cn(C)c3ccc(O)cc23)NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)[nH]1
• InChI: InChI=1S/C34H35N7O4/c1-20(42)36-34-35-17-29(39-34)27(15-23-18-40(2)30-11-9-25(43)16-26(23)30)38-33(44)21-8-10-31-28(14-21)37-32(22-12-13-45-19-22)41(31)24-6-4-3-5-7-24/h8-14,16-19,24,27,43H,3-7,15H2,1-2H3,(H,38,44)(H2,35,36,39,42)/t27-/m0/s1
• InChIKey: JVTDKGPYSXIKBH-MHZLTWQESA-N
• XLogP: 6.39
• TPSA: 143.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.70
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-acetamido-1H-imidazol-5-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide?

The IUPAC name of N-[(1S)-1-(2-acetamido-1H-imidazol-5-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide (CID 5273375) is N-[(1S)-1-(2-acetamido-1H-imidazol-5-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide.

What is the SMILES notation for N-[(1S)-1-(2-acetamido-1H-imidazol-5-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide?

The canonical SMILES for N-[(1S)-1-(2-acetamido-1H-imidazol-5-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide is CC(=O)Nc1ncc([C@H](Cc2cn(C)c3ccc(O)cc23)NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)[nH]1.

What is the InChIKey of N-[(1S)-1-(2-acetamido-1H-imidazol-5-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide?

The InChIKey is JVTDKGPYSXIKBH-MHZLTWQESA-N. The full InChI is InChI=1S/C34H35N7O4/c1-20(42)36-34-35-17-29(39-34)27(15-23-18-40(2)30-11-9-25(43)16-26(23)30)38-33(44)21-8-10-31-28(14-21)37-32(22-12-13-45-19-22)41(31)24-6-4-3-5-7-24/h8-14,16-19,24,27,43H,3-7,15H2,1-2H3,(H,38,44)(H2,35,36,39,42)/t27-/m0/s1.

What are the key properties of N-[(1S)-1-(2-acetamido-1H-imidazol-5-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide?

N-[(1S)-1-(2-acetamido-1H-imidazol-5-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide has a molecular weight of 605.70 g/mol, XLogP of 6.39, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(2-acetamido-1H-imidazol-5-yl)-2-(5-hydroxy-1-methylindol-3-yl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 5273375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).