1-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylic acid

C29H27BrClN7O4 — CID 67907600

About 1-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylic acid

1-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 67907600) has the molecular formula C29H27BrClN7O4 and a molecular weight of 652.94 g/mol. Its IUPAC name is 1-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 67907600
• Molecular Formula: C29H27BrClN7O4
• Molecular Weight: 652.94 g/mol
• Exact Mass: 651.10
• IUPAC Name: 1-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CCCCc1nc(Cl)c(C(=O)N2CCCC2C(=O)O)n1Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1
• InChI: InChI=1S/C29H27BrClN7O4/c1-2-3-10-22-32-26(31)24(28(39)37-13-6-9-20(37)29(40)41)38(22)15-16-11-12-21-19(14-16)23(30)25(42-21)17-7-4-5-8-18(17)27-33-35-36-34-27/h4-5,7-8,11-12,14,20H,2-3,6,9-10,13,15H2,1H3,(H,40,41)(H,33,34,35,36)
• InChIKey: ZYTAWZNBFYWYGI-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 143.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.94
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylic acid (CID 67907600) is 1-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylic acid is CCCCc1nc(Cl)c(C(=O)N2CCCC2C(=O)O)n1Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1.

What is the InChIKey of 1-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ZYTAWZNBFYWYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrClN7O4/c1-2-3-10-22-32-26(31)24(28(39)37-13-6-9-20(37)29(40)41)38(22)15-16-11-12-21-19(14-16)23(30)25(42-21)17-7-4-5-8-18(17)27-33-35-36-34-27/h4-5,7-8,11-12,14,20H,2-3,6,9-10,13,15H2,1H3,(H,40,41)(H,33,34,35,36).

What are the key properties of 1-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylic acid?

1-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 652.94 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67907600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).