4-[4-(carboxymethyl)phenoxy]-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid

C35H37N7O6 — CID 21468892

About 4-[4-(carboxymethyl)phenoxy]-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid

4-[4-(carboxymethyl)phenoxy]-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 21468892) has the molecular formula C35H37N7O6 and a molecular weight of 651.72 g/mol. Its IUPAC name is 4-[4-(carboxymethyl)phenoxy]-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-(carboxymethyl)phenoxy]-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 21468892
• Molecular Formula: C35H37N7O6
• Molecular Weight: 651.72 g/mol
• Exact Mass: 651.28
• IUPAC Name: 4-[4-(carboxymethyl)phenoxy]-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCCCCCC(C(=O)N1CC(Oc2ccc(CC(=O)O)cc2)CC1C(=O)O)n1cnc2cc(-c3ccccc3-c3nn[nH]n3)ccc21
• InChI: InChI=1S/C35H37N7O6/c1-2-3-4-5-10-30(34(45)41-20-25(19-31(41)35(46)47)48-24-14-11-22(12-15-24)17-32(43)44)42-21-36-28-18-23(13-16-29(28)42)26-8-6-7-9-27(26)33-37-39-40-38-33/h6-9,11-16,18,21,25,30-31H,2-5,10,17,19-20H2,1H3,(H,43,44)(H,46,47)(H,37,38,39,40)
• InChIKey: KBOIUFMYOLVXRZ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 176.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.72
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(carboxymethyl)phenoxy]-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 4-[4-(carboxymethyl)phenoxy]-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid (CID 21468892) is 4-[4-(carboxymethyl)phenoxy]-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 4-[4-(carboxymethyl)phenoxy]-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 4-[4-(carboxymethyl)phenoxy]-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid is CCCCCCC(C(=O)N1CC(Oc2ccc(CC(=O)O)cc2)CC1C(=O)O)n1cnc2cc(-c3ccccc3-c3nn[nH]n3)ccc21.

What is the InChIKey of 4-[4-(carboxymethyl)phenoxy]-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is KBOIUFMYOLVXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N7O6/c1-2-3-4-5-10-30(34(45)41-20-25(19-31(41)35(46)47)48-24-14-11-22(12-15-24)17-32(43)44)42-21-36-28-18-23(13-16-29(28)42)26-8-6-7-9-27(26)33-37-39-40-38-33/h6-9,11-16,18,21,25,30-31H,2-5,10,17,19-20H2,1H3,(H,43,44)(H,46,47)(H,37,38,39,40).

What are the key properties of 4-[4-(carboxymethyl)phenoxy]-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?

4-[4-(carboxymethyl)phenoxy]-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 651.72 g/mol, XLogP of 5.16, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(carboxymethyl)phenoxy]-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 21468892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).