(2S,4R)-4-hydroxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid

C27H31N7O4 — CID 22865574

About (2S,4R)-4-hydroxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-hydroxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 22865574) has the molecular formula C27H31N7O4 and a molecular weight of 517.59 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 22865574
• Molecular Formula: C27H31N7O4
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.24
• IUPAC Name: (2S,4R)-4-hydroxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCCCCCC(C(=O)N1C[C@H](O)C[C@H]1C(=O)O)n1cnc2cc(-c3ccccc3-c3nn[nH]n3)ccc21
• InChI: InChI=1S/C27H31N7O4/c1-2-3-4-5-10-23(26(36)33-15-18(35)14-24(33)27(37)38)34-16-28-21-13-17(11-12-22(21)34)19-8-6-7-9-20(19)25-29-31-32-30-25/h6-9,11-13,16,18,23-24,35H,2-5,10,14-15H2,1H3,(H,37,38)(H,29,30,31,32)/t18-,23?,24+/m1/s1
• InChIKey: APCRENOPOXPYOZ-VRMQIKBVSA-N
• XLogP: 3.44
• TPSA: 150.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
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 (2S,4R)-4-hydroxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-4-hydroxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid (CID 22865574) is (2S,4R)-4-hydroxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S,4R)-4-hydroxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid is CCCCCCC(C(=O)N1C[C@H](O)C[C@H]1C(=O)O)n1cnc2cc(-c3ccccc3-c3nn[nH]n3)ccc21.

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

The InChIKey is APCRENOPOXPYOZ-VRMQIKBVSA-N. The full InChI is InChI=1S/C27H31N7O4/c1-2-3-4-5-10-23(26(36)33-15-18(35)14-24(33)27(37)38)34-16-28-21-13-17(11-12-22(21)34)19-8-6-7-9-20(19)25-29-31-32-30-25/h6-9,11-13,16,18,23-24,35H,2-5,10,14-15H2,1H3,(H,37,38)(H,29,30,31,32)/t18-,23?,24+/m1/s1.

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

(2S,4R)-4-hydroxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 517.59 g/mol, XLogP of 3.44, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22865574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).