3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid

C30H34N4O3 — CID 18405495

About 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid

3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid (PubChem CID 18405495) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid
• PubChem CID: 18405495
• Molecular Formula: C30H34N4O3
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.26
• IUPAC Name: 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid
• SMILES: Cc1ccccc1-c1nc(NC(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
• InChI: InChI=1S/C30H34N4O3/c1-18-5-2-3-8-24(18)26-32-25(9-10-30-15-19-11-20(16-30)13-21(12-19)17-30)27(33-26)34-29(37)31-23-7-4-6-22(14-23)28(35)36/h2-8,14,19-21H,9-13,15-17H2,1H3,(H,32,33)(H,35,36)(H2,31,34,37)
• InChIKey: JSIDYTCYWGOZTI-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 107.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid?

The IUPAC name of 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid (CID 18405495) is 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid.

What is the SMILES notation for 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid?

The canonical SMILES for 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid is Cc1ccccc1-c1nc(NC(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1.

What is the InChIKey of 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid?

The InChIKey is JSIDYTCYWGOZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-18-5-2-3-8-24(18)26-32-25(9-10-30-15-19-11-20(16-30)13-21(12-19)17-30)27(33-26)34-29(37)31-23-7-4-6-22(14-23)28(35)36/h2-8,14,19-21H,9-13,15-17H2,1H3,(H,32,33)(H,35,36)(H2,31,34,37).

What are the key properties of 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid?

3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid has a molecular weight of 498.63 g/mol, XLogP of 6.88, 7 rotatable bonds, 4 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-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 18405495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).