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

C32H38N4O3 — CID 11505870

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

5-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-2-(dimethylamino)benzoic acid (PubChem CID 11505870) has the molecular formula C32H38N4O3 and a molecular weight of 526.68 g/mol. Its IUPAC name is 5-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-2-(dimethylamino)benzoic acid.

Molecular Properties

• Compound Name: 5-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-2-(dimethylamino)benzoic acid
• PubChem CID: 11505870
• Molecular Formula: C32H38N4O3
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.29
• IUPAC Name: 5-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-2-(dimethylamino)benzoic acid
• SMILES: Cc1ccccc1-c1nc(C(=O)Nc2ccc(N(C)C)c(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
• InChI: InChI=1S/C32H38N4O3/c1-19-6-4-5-7-24(19)29-34-26(10-11-32-16-20-12-21(17-32)14-22(13-20)18-32)28(35-29)30(37)33-23-8-9-27(36(2)3)25(15-23)31(38)39/h4-9,15,20-22H,10-14,16-18H2,1-3H3,(H,33,37)(H,34,35)(H,38,39)
• InChIKey: UKVCYRKKYUVFFC-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 98.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-2-(dimethylamino)benzoic acid (CID 11505870) is 5-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-2-(dimethylamino)benzoic acid.

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

The canonical SMILES for 5-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-2-(dimethylamino)benzoic acid is Cc1ccccc1-c1nc(C(=O)Nc2ccc(N(C)C)c(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1.

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

The InChIKey is UKVCYRKKYUVFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O3/c1-19-6-4-5-7-24(19)29-34-26(10-11-32-16-20-12-21(17-32)14-22(13-20)18-32)28(35-29)30(37)33-23-8-9-27(36(2)3)25(15-23)31(38)39/h4-9,15,20-22H,10-14,16-18H2,1-3H3,(H,33,37)(H,34,35)(H,38,39).

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

5-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-2-(dimethylamino)benzoic acid has a molecular weight of 526.68 g/mol, XLogP of 6.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-2-(dimethylamino)benzoic acid is sourced from PubChem (CID 11505870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).