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

C31H41N3O3 — CID 11555184

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

5-[[5-[2-(1-adamantyl)ethyl]-2-(1-methylcyclohexyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid (PubChem CID 11555184) has the molecular formula C31H41N3O3 and a molecular weight of 503.69 g/mol. Its IUPAC name is 5-[[5-[2-(1-adamantyl)ethyl]-2-(1-methylcyclohexyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 5-[[5-[2-(1-adamantyl)ethyl]-2-(1-methylcyclohexyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid
• PubChem CID: 11555184
• Molecular Formula: C31H41N3O3
• Molecular Weight: 503.69 g/mol
• Exact Mass: 503.31
• IUPAC Name: 5-[[5-[2-(1-adamantyl)ethyl]-2-(1-methylcyclohexyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid
• SMILES: Cc1ccc(NC(=O)c2nc(C3(C)CCCCC3)[nH]c2CCC23CC4CC(CC(C4)C2)C3)cc1C(=O)O
• InChI: InChI=1S/C31H41N3O3/c1-19-6-7-23(15-24(19)28(36)37)32-27(35)26-25(33-29(34-26)30(2)9-4-3-5-10-30)8-11-31-16-20-12-21(17-31)14-22(13-20)18-31/h6-7,15,20-22H,3-5,8-14,16-18H2,1-2H3,(H,32,35)(H,33,34)(H,36,37)
• InChIKey: PZLNPXKYCTZVAW-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 95.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.69
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 5-[[5-[2-(1-adamantyl)ethyl]-2-(1-methylcyclohexyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid (CID 11555184) is 5-[[5-[2-(1-adamantyl)ethyl]-2-(1-methylcyclohexyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid.

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

The canonical SMILES for 5-[[5-[2-(1-adamantyl)ethyl]-2-(1-methylcyclohexyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid is Cc1ccc(NC(=O)c2nc(C3(C)CCCCC3)[nH]c2CCC23CC4CC(CC(C4)C2)C3)cc1C(=O)O.

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

The InChIKey is PZLNPXKYCTZVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O3/c1-19-6-7-23(15-24(19)28(36)37)32-27(35)26-25(33-29(34-26)30(2)9-4-3-5-10-30)8-11-31-16-20-12-21(17-31)14-22(13-20)18-31/h6-7,15,20-22H,3-5,8-14,16-18H2,1-2H3,(H,32,35)(H,33,34)(H,36,37).

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

5-[[5-[2-(1-adamantyl)ethyl]-2-(1-methylcyclohexyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid has a molecular weight of 503.69 g/mol, XLogP of 7.04, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[2-(1-adamantyl)ethyl]-2-(1-methylcyclohexyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 11555184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).