[2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S)-1-octyl-4-phenylpyrrolidine-2-carboxylate

C33H37N7O2 — CID 67729549

About [2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S)-1-octyl-4-phenylpyrrolidine-2-carboxylate

[2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S)-1-octyl-4-phenylpyrrolidine-2-carboxylate (PubChem CID 67729549) has the molecular formula C33H37N7O2 and a molecular weight of 563.71 g/mol. Its IUPAC name is [2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S)-1-octyl-4-phenylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S)-1-octyl-4-phenylpyrrolidine-2-carboxylate
• PubChem CID: 67729549
• Molecular Formula: C33H37N7O2
• Molecular Weight: 563.71 g/mol
• Exact Mass: 563.30
• IUPAC Name: [2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S)-1-octyl-4-phenylpyrrolidine-2-carboxylate
• SMILES: CCCCCCCCN1CC(c2ccccc2)C[C@H]1C(=O)On1c(-c2ccccc2-c2nn[nH]n2)nc2ccccc21
• InChI: InChI=1S/C33H37N7O2/c1-2-3-4-5-6-14-21-39-23-25(24-15-8-7-9-16-24)22-30(39)33(41)42-40-29-20-13-12-19-28(29)34-32(40)27-18-11-10-17-26(27)31-35-37-38-36-31/h7-13,15-20,25,30H,2-6,14,21-23H2,1H3,(H,35,36,37,38)/t25?,30-/m0/s1
• InChIKey: UYOVDZOBAZVXJV-QNGSWNHHSA-N
• XLogP: 6.06
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.71
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
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 [2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S)-1-octyl-4-phenylpyrrolidine-2-carboxylate?

The IUPAC name of [2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S)-1-octyl-4-phenylpyrrolidine-2-carboxylate (CID 67729549) is [2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S)-1-octyl-4-phenylpyrrolidine-2-carboxylate.

What is the SMILES notation for [2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S)-1-octyl-4-phenylpyrrolidine-2-carboxylate?

The canonical SMILES for [2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S)-1-octyl-4-phenylpyrrolidine-2-carboxylate is CCCCCCCCN1CC(c2ccccc2)C[C@H]1C(=O)On1c(-c2ccccc2-c2nn[nH]n2)nc2ccccc21.

What is the InChIKey of [2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S)-1-octyl-4-phenylpyrrolidine-2-carboxylate?

The InChIKey is UYOVDZOBAZVXJV-QNGSWNHHSA-N. The full InChI is InChI=1S/C33H37N7O2/c1-2-3-4-5-6-14-21-39-23-25(24-15-8-7-9-16-24)22-30(39)33(41)42-40-29-20-13-12-19-28(29)34-32(40)27-18-11-10-17-26(27)31-35-37-38-36-31/h7-13,15-20,25,30H,2-6,14,21-23H2,1H3,(H,35,36,37,38)/t25?,30-/m0/s1.

What are the key properties of [2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S)-1-octyl-4-phenylpyrrolidine-2-carboxylate?

[2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S)-1-octyl-4-phenylpyrrolidine-2-carboxylate has a molecular weight of 563.71 g/mol, XLogP of 6.06, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S)-1-octyl-4-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 67729549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).