3-(cyclohexanecarbonyl)-5-(3-methylbutyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazole-4-carboxylic acid

C30H36N6O3 — CID 67910345

About 3-(cyclohexanecarbonyl)-5-(3-methylbutyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazole-4-carboxylic acid

3-(cyclohexanecarbonyl)-5-(3-methylbutyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazole-4-carboxylic acid (PubChem CID 67910345) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is 3-(cyclohexanecarbonyl)-5-(3-methylbutyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-(cyclohexanecarbonyl)-5-(3-methylbutyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazole-4-carboxylic acid
• PubChem CID: 67910345
• Molecular Formula: C30H36N6O3
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.28
• IUPAC Name: 3-(cyclohexanecarbonyl)-5-(3-methylbutyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazole-4-carboxylic acid
• SMILES: CC(C)CCC1=C(C(=O)O)N(C(=O)C2CCCCC2)CN1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C30H36N6O3/c1-20(2)12-17-26-27(30(38)39)36(29(37)23-8-4-3-5-9-23)19-35(26)18-21-13-15-22(16-14-21)24-10-6-7-11-25(24)28-31-33-34-32-28/h6-7,10-11,13-16,20,23H,3-5,8-9,12,17-19H2,1-2H3,(H,38,39)(H,31,32,33,34)
• InChIKey: DZXGCLHKFSOLIE-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 115.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexanecarbonyl)-5-(3-methylbutyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazole-4-carboxylic acid?

The IUPAC name of 3-(cyclohexanecarbonyl)-5-(3-methylbutyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazole-4-carboxylic acid (CID 67910345) is 3-(cyclohexanecarbonyl)-5-(3-methylbutyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazole-4-carboxylic acid.

What is the SMILES notation for 3-(cyclohexanecarbonyl)-5-(3-methylbutyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazole-4-carboxylic acid?

The canonical SMILES for 3-(cyclohexanecarbonyl)-5-(3-methylbutyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazole-4-carboxylic acid is CC(C)CCC1=C(C(=O)O)N(C(=O)C2CCCCC2)CN1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 3-(cyclohexanecarbonyl)-5-(3-methylbutyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazole-4-carboxylic acid?

The InChIKey is DZXGCLHKFSOLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-20(2)12-17-26-27(30(38)39)36(29(37)23-8-4-3-5-9-23)19-35(26)18-21-13-15-22(16-14-21)24-10-6-7-11-25(24)28-31-33-34-32-28/h6-7,10-11,13-16,20,23H,3-5,8-9,12,17-19H2,1-2H3,(H,38,39)(H,31,32,33,34).

What are the key properties of 3-(cyclohexanecarbonyl)-5-(3-methylbutyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazole-4-carboxylic acid?

3-(cyclohexanecarbonyl)-5-(3-methylbutyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazole-4-carboxylic acid has a molecular weight of 528.66 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclohexanecarbonyl)-5-(3-methylbutyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazole-4-carboxylic acid is sourced from PubChem (CID 67910345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).