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

C37H37N7O4 — CID 21468983

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

4-naphthalen-2-yloxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 21468983) has the molecular formula C37H37N7O4 and a molecular weight of 643.75 g/mol. Its IUPAC name is 4-naphthalen-2-yloxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-naphthalen-2-yloxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 21468983
• Molecular Formula: C37H37N7O4
• Molecular Weight: 643.75 g/mol
• Exact Mass: 643.29
• IUPAC Name: 4-naphthalen-2-yloxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCCCCCC(C(=O)N1CC(Oc2ccc3ccccc3c2)CC1C(=O)O)n1cnc2cc(-c3ccccc3-c3nn[nH]n3)ccc21
• InChI: InChI=1S/C37H37N7O4/c1-2-3-4-5-14-33(36(45)43-22-28(21-34(43)37(46)47)48-27-17-15-24-10-6-7-11-25(24)19-27)44-23-38-31-20-26(16-18-32(31)44)29-12-8-9-13-30(29)35-39-41-42-40-35/h6-13,15-20,23,28,33-34H,2-5,14,21-22H2,1H3,(H,46,47)(H,39,40,41,42)
• InChIKey: LIILANVITLEELB-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 139.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.75
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-naphthalen-2-yloxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid (CID 21468983) is 4-naphthalen-2-yloxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 4-naphthalen-2-yloxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid is CCCCCCC(C(=O)N1CC(Oc2ccc3ccccc3c2)CC1C(=O)O)n1cnc2cc(-c3ccccc3-c3nn[nH]n3)ccc21.

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

The InChIKey is LIILANVITLEELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N7O4/c1-2-3-4-5-14-33(36(45)43-22-28(21-34(43)37(46)47)48-27-17-15-24-10-6-7-11-25(24)19-27)44-23-38-31-20-26(16-18-32(31)44)29-12-8-9-13-30(29)35-39-41-42-40-35/h6-13,15-20,23,28,33-34H,2-5,14,21-22H2,1H3,(H,46,47)(H,39,40,41,42).

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

4-naphthalen-2-yloxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 643.75 g/mol, XLogP of 6.68, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-naphthalen-2-yloxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 21468983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).