octyl (2S)-2-benzyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]pyrrolidine-2-carboxylate

C34H39N7O2 — CID 67729516

About octyl (2S)-2-benzyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]pyrrolidine-2-carboxylate

octyl (2S)-2-benzyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]pyrrolidine-2-carboxylate (PubChem CID 67729516) has the molecular formula C34H39N7O2 and a molecular weight of 577.73 g/mol. Its IUPAC name is octyl (2S)-2-benzyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: octyl (2S)-2-benzyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]pyrrolidine-2-carboxylate
• PubChem CID: 67729516
• Molecular Formula: C34H39N7O2
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.32
• IUPAC Name: octyl (2S)-2-benzyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]pyrrolidine-2-carboxylate
• SMILES: CCCCCCCCOC(=O)[C@@]1(Cc2ccccc2)NCCC1n1c(-c2ccccc2-c2nn[nH]n2)nc2ccccc21
• InChI: InChI=1S/C34H39N7O2/c1-2-3-4-5-6-14-23-43-33(42)34(24-25-15-8-7-9-16-25)30(21-22-35-34)41-29-20-13-12-19-28(29)36-32(41)27-18-11-10-17-26(27)31-37-39-40-38-31/h7-13,15-20,30,35H,2-6,14,21-24H2,1H3,(H,37,38,39,40)/t30?,34-/m0/s1
• InChIKey: QBEZRJUAXPKUED-WQMUIRCLSA-N
• XLogP: 6.30
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	6.30
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 octyl (2S)-2-benzyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]pyrrolidine-2-carboxylate?

The IUPAC name of octyl (2S)-2-benzyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]pyrrolidine-2-carboxylate (CID 67729516) is octyl (2S)-2-benzyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]pyrrolidine-2-carboxylate.

What is the SMILES notation for octyl (2S)-2-benzyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]pyrrolidine-2-carboxylate?

The canonical SMILES for octyl (2S)-2-benzyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]pyrrolidine-2-carboxylate is CCCCCCCCOC(=O)[C@@]1(Cc2ccccc2)NCCC1n1c(-c2ccccc2-c2nn[nH]n2)nc2ccccc21.

What is the InChIKey of octyl (2S)-2-benzyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]pyrrolidine-2-carboxylate?

The InChIKey is QBEZRJUAXPKUED-WQMUIRCLSA-N. The full InChI is InChI=1S/C34H39N7O2/c1-2-3-4-5-6-14-23-43-33(42)34(24-25-15-8-7-9-16-25)30(21-22-35-34)41-29-20-13-12-19-28(29)36-32(41)27-18-11-10-17-26(27)31-37-39-40-38-31/h7-13,15-20,30,35H,2-6,14,21-24H2,1H3,(H,37,38,39,40)/t30?,34-/m0/s1.

What are the key properties of octyl (2S)-2-benzyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]pyrrolidine-2-carboxylate?

octyl (2S)-2-benzyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]pyrrolidine-2-carboxylate has a molecular weight of 577.73 g/mol, XLogP of 6.30, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for octyl (2S)-2-benzyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 67729516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).