3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid

C32H37N3O3 — CID 11613179

About 3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid

3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid (PubChem CID 11613179) has the molecular formula C32H37N3O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is 3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
• PubChem CID: 11613179
• Molecular Formula: C32H37N3O3
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.28
• IUPAC Name: 3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
• SMILES: Cc1cc(C)c(-c2nc(C(=O)Nc3cccc(C(=O)O)c3)c(CCC34CC5CC(CC(C5)C3)C4)[nH]2)c(C)c1
• InChI: InChI=1S/C32H37N3O3/c1-18-9-19(2)27(20(3)10-18)29-34-26(7-8-32-15-21-11-22(16-32)13-23(12-21)17-32)28(35-29)30(36)33-25-6-4-5-24(14-25)31(37)38/h4-6,9-10,14,21-23H,7-8,11-13,15-17H2,1-3H3,(H,33,36)(H,34,35)(H,37,38)
• InChIKey: ZEGDFKWCWZUXQX-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 95.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	7.10
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-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?

The IUPAC name of 3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid (CID 11613179) is 3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid.

What is the SMILES notation for 3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?

The canonical SMILES for 3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid is Cc1cc(C)c(-c2nc(C(=O)Nc3cccc(C(=O)O)c3)c(CCC34CC5CC(CC(C5)C3)C4)[nH]2)c(C)c1.

What is the InChIKey of 3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?

The InChIKey is ZEGDFKWCWZUXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O3/c1-18-9-19(2)27(20(3)10-18)29-34-26(7-8-32-15-21-11-22(16-32)13-23(12-21)17-32)28(35-29)30(36)33-25-6-4-5-24(14-25)31(37)38/h4-6,9-10,14,21-23H,7-8,11-13,15-17H2,1-3H3,(H,33,36)(H,34,35)(H,37,38).

What are the key properties of 3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?

3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid has a molecular weight of 511.67 g/mol, XLogP of 7.10, 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-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 11613179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).