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

C34H37N7O5 — CID 21468982

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

4-(4-methoxyphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 21468982) has the molecular formula C34H37N7O5 and a molecular weight of 623.71 g/mol. Its IUPAC name is 4-(4-methoxyphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-(4-methoxyphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 21468982
• Molecular Formula: C34H37N7O5
• Molecular Weight: 623.71 g/mol
• Exact Mass: 623.29
• IUPAC Name: 4-(4-methoxyphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCCCCCC(C(=O)N1CC(Oc2ccc(OC)cc2)CC1C(=O)O)n1cnc2cc(-c3ccccc3-c3nn[nH]n3)ccc21
• InChI: InChI=1S/C34H37N7O5/c1-3-4-5-6-11-30(33(42)40-20-25(19-31(40)34(43)44)46-24-15-13-23(45-2)14-16-24)41-21-35-28-18-22(12-17-29(28)41)26-9-7-8-10-27(26)32-36-38-39-37-32/h7-10,12-18,21,25,30-31H,3-6,11,19-20H2,1-2H3,(H,43,44)(H,36,37,38,39)
• InChIKey: FOBCXPVYYVNIDC-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 148.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.71
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
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-methoxyphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 4-(4-methoxyphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid (CID 21468982) is 4-(4-methoxyphenoxy)-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-methoxyphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?

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

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

The InChIKey is FOBCXPVYYVNIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O5/c1-3-4-5-6-11-30(33(42)40-20-25(19-31(40)34(43)44)46-24-15-13-23(45-2)14-16-24)41-21-35-28-18-22(12-17-29(28)41)26-9-7-8-10-27(26)32-36-38-39-37-32/h7-10,12-18,21,25,30-31H,3-6,11,19-20H2,1-2H3,(H,43,44)(H,36,37,38,39).

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

4-(4-methoxyphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 623.71 g/mol, XLogP of 5.54, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methoxyphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 21468982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).