[(1R)-1-cyclohexyloxycarbonyloxyethyl] 2-methoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C32H32N6O6 — CID 95198716

About [(1R)-1-cyclohexyloxycarbonyloxyethyl] 2-methoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

[(1R)-1-cyclohexyloxycarbonyloxyethyl] 2-methoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 95198716) has the molecular formula C32H32N6O6 and a molecular weight of 596.64 g/mol. Its IUPAC name is [(1R)-1-cyclohexyloxycarbonyloxyethyl] 2-methoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

• Compound Name: [(1R)-1-cyclohexyloxycarbonyloxyethyl] 2-methoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• PubChem CID: 95198716
• Molecular Formula: C32H32N6O6
• Molecular Weight: 596.64 g/mol
• Exact Mass: 596.24
• IUPAC Name: [(1R)-1-cyclohexyloxycarbonyloxyethyl] 2-methoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• SMILES: COc1nc2cccc(C(=O)O[C@@H](C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C32H32N6O6/c1-20(43-32(40)44-23-9-4-3-5-10-23)42-30(39)26-13-8-14-27-28(26)38(31(33-27)41-2)19-21-15-17-22(18-16-21)24-11-6-7-12-25(24)29-34-36-37-35-29/h6-8,11-18,20,23H,3-5,9-10,19H2,1-2H3,(H,34,35,36,37)/t20-/m1/s1
• InChIKey: ICNSKCNGTUJNOH-HXUWFJFHSA-N
• XLogP: 5.93
• TPSA: 143.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.64
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyclohexyloxycarbonyloxyethyl] 2-methoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The IUPAC name of [(1R)-1-cyclohexyloxycarbonyloxyethyl] 2-methoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 95198716) is [(1R)-1-cyclohexyloxycarbonyloxyethyl] 2-methoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

What is the SMILES notation for [(1R)-1-cyclohexyloxycarbonyloxyethyl] 2-methoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The canonical SMILES for [(1R)-1-cyclohexyloxycarbonyloxyethyl] 2-methoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is COc1nc2cccc(C(=O)O[C@@H](C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of [(1R)-1-cyclohexyloxycarbonyloxyethyl] 2-methoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The InChIKey is ICNSKCNGTUJNOH-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H32N6O6/c1-20(43-32(40)44-23-9-4-3-5-10-23)42-30(39)26-13-8-14-27-28(26)38(31(33-27)41-2)19-21-15-17-22(18-16-21)24-11-6-7-12-25(24)29-34-36-37-35-29/h6-8,11-18,20,23H,3-5,9-10,19H2,1-2H3,(H,34,35,36,37)/t20-/m1/s1.

What are the key properties of [(1R)-1-cyclohexyloxycarbonyloxyethyl] 2-methoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

[(1R)-1-cyclohexyloxycarbonyloxyethyl] 2-methoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 596.64 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-cyclohexyloxycarbonyloxyethyl] 2-methoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 95198716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).