3-[[5-[2-(1-adamantyl)ethyl]-2-(1-methylcyclohexyl)-1H-imidazole-4-carbonyl]amino]benzoic acid

C30H39N3O3 — CID 11571142

About 3-[[5-[2-(1-adamantyl)ethyl]-2-(1-methylcyclohexyl)-1H-imidazole-4-carbonyl]amino]benzoic acid

3-[[5-[2-(1-adamantyl)ethyl]-2-(1-methylcyclohexyl)-1H-imidazole-4-carbonyl]amino]benzoic acid (PubChem CID 11571142) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is 3-[[5-[2-(1-adamantyl)ethyl]-2-(1-methylcyclohexyl)-1H-imidazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[5-[2-(1-adamantyl)ethyl]-2-(1-methylcyclohexyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
• PubChem CID: 11571142
• Molecular Formula: C30H39N3O3
• Molecular Weight: 489.66 g/mol
• Exact Mass: 489.30
• IUPAC Name: 3-[[5-[2-(1-adamantyl)ethyl]-2-(1-methylcyclohexyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
• SMILES: CC1(c2nc(C(=O)Nc3cccc(C(=O)O)c3)c(CCC34CC5CC(CC(C5)C3)C4)[nH]2)CCCCC1
• InChI: InChI=1S/C30H39N3O3/c1-29(9-3-2-4-10-29)28-32-24(8-11-30-16-19-12-20(17-30)14-21(13-19)18-30)25(33-28)26(34)31-23-7-5-6-22(15-23)27(35)36/h5-7,15,19-21H,2-4,8-14,16-18H2,1H3,(H,31,34)(H,32,33)(H,35,36)
• InChIKey: SENALJXYBWJQJJ-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 95.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.66
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(1-adamantyl)ethyl]-2-(1-methylcyclohexyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?

The IUPAC name of 3-[[5-[2-(1-adamantyl)ethyl]-2-(1-methylcyclohexyl)-1H-imidazole-4-carbonyl]amino]benzoic acid (CID 11571142) is 3-[[5-[2-(1-adamantyl)ethyl]-2-(1-methylcyclohexyl)-1H-imidazole-4-carbonyl]amino]benzoic acid.

What is the SMILES notation for 3-[[5-[2-(1-adamantyl)ethyl]-2-(1-methylcyclohexyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?

The canonical SMILES for 3-[[5-[2-(1-adamantyl)ethyl]-2-(1-methylcyclohexyl)-1H-imidazole-4-carbonyl]amino]benzoic acid is CC1(c2nc(C(=O)Nc3cccc(C(=O)O)c3)c(CCC34CC5CC(CC(C5)C3)C4)[nH]2)CCCCC1.

What is the InChIKey of 3-[[5-[2-(1-adamantyl)ethyl]-2-(1-methylcyclohexyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?

The InChIKey is SENALJXYBWJQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3/c1-29(9-3-2-4-10-29)28-32-24(8-11-30-16-19-12-20(17-30)14-21(13-19)18-30)25(33-28)26(34)31-23-7-5-6-22(15-23)27(35)36/h5-7,15,19-21H,2-4,8-14,16-18H2,1H3,(H,31,34)(H,32,33)(H,35,36).

What are the key properties of 3-[[5-[2-(1-adamantyl)ethyl]-2-(1-methylcyclohexyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?

3-[[5-[2-(1-adamantyl)ethyl]-2-(1-methylcyclohexyl)-1H-imidazole-4-carbonyl]amino]benzoic acid has a molecular weight of 489.66 g/mol, XLogP of 6.73, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[2-(1-adamantyl)ethyl]-2-(1-methylcyclohexyl)-1H-imidazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 11571142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).