2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclopentane-1-carboxylic acid

C28H33N7O3 — CID 54058934

About 2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclopentane-1-carboxylic acid

2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclopentane-1-carboxylic acid (PubChem CID 54058934) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is 2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclopentane-1-carboxylic acid
• PubChem CID: 54058934
• Molecular Formula: C28H33N7O3
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.26
• IUPAC Name: 2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclopentane-1-carboxylic acid
• SMILES: CCCCc1cn(C2C(CC)CCC2C(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
• InChI: InChI=1S/C28H33N7O3/c1-3-5-8-20-17-35(25-19(4-2)12-13-23(25)27(36)37)28(38)34(20)16-18-11-14-24(29-15-18)21-9-6-7-10-22(21)26-30-32-33-31-26/h6-7,9-11,14-15,17,19,23,25H,3-5,8,12-13,16H2,1-2H3,(H,36,37)(H,30,31,32,33)
• InChIKey: LYGLXVUICCKJAX-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 131.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	4.34
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-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclopentane-1-carboxylic acid?

The IUPAC name of 2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclopentane-1-carboxylic acid (CID 54058934) is 2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclopentane-1-carboxylic acid.

What is the SMILES notation for 2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclopentane-1-carboxylic acid?

The canonical SMILES for 2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclopentane-1-carboxylic acid is CCCCc1cn(C2C(CC)CCC2C(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1.

What is the InChIKey of 2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclopentane-1-carboxylic acid?

The InChIKey is LYGLXVUICCKJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-3-5-8-20-17-35(25-19(4-2)12-13-23(25)27(36)37)28(38)34(20)16-18-11-14-24(29-15-18)21-9-6-7-10-22(21)26-30-32-33-31-26/h6-7,9-11,14-15,17,19,23,25H,3-5,8,12-13,16H2,1-2H3,(H,36,37)(H,30,31,32,33).

What are the key properties of 2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclopentane-1-carboxylic acid?

2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclopentane-1-carboxylic acid has a molecular weight of 515.62 g/mol, XLogP of 4.34, 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-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 54058934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).