2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclobutane-1-carboxylic acid

C27H31N7O3 — CID 54555295

About 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclobutane-1-carboxylic acid

2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclobutane-1-carboxylic acid (PubChem CID 54555295) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclobutane-1-carboxylic acid
• PubChem CID: 54555295
• Molecular Formula: C27H31N7O3
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.25
• IUPAC Name: 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclobutane-1-carboxylic acid
• SMILES: CCCCc1cn(C2C(CC)CC2C(=O)O)c(=O)n1Cc1cnccc1-c1ccc(-c2nn[nH]n2)cc1
• InChI: InChI=1S/C27H31N7O3/c1-3-5-6-21-16-34(24-17(4-2)13-23(24)26(35)36)27(37)33(21)15-20-14-28-12-11-22(20)18-7-9-19(10-8-18)25-29-31-32-30-25/h7-12,14,16-17,23-24H,3-6,13,15H2,1-2H3,(H,35,36)(H,29,30,31,32)
• InChIKey: ZMTCWNYNTKUSNV-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 131.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclobutane-1-carboxylic acid?

The IUPAC name of 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclobutane-1-carboxylic acid (CID 54555295) is 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclobutane-1-carboxylic acid.

What is the SMILES notation for 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclobutane-1-carboxylic acid?

The canonical SMILES for 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclobutane-1-carboxylic acid is CCCCc1cn(C2C(CC)CC2C(=O)O)c(=O)n1Cc1cnccc1-c1ccc(-c2nn[nH]n2)cc1.

What is the InChIKey of 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclobutane-1-carboxylic acid?

The InChIKey is ZMTCWNYNTKUSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-3-5-6-21-16-34(24-17(4-2)13-23(24)26(35)36)27(37)33(21)15-20-14-28-12-11-22(20)18-7-9-19(10-8-18)25-29-31-32-30-25/h7-12,14,16-17,23-24H,3-6,13,15H2,1-2H3,(H,35,36)(H,29,30,31,32).

What are the key properties of 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclobutane-1-carboxylic acid?

2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclobutane-1-carboxylic acid has a molecular weight of 501.59 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-butyl-2-oxo-3-[[4-[4-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 54555295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).