1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate

C36H39N7O10 — CID 70324312

About 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate

1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate (PubChem CID 70324312) has the molecular formula C36H39N7O10 and a molecular weight of 729.75 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate.

Molecular Properties

• Compound Name: 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
• PubChem CID: 70324312
• Molecular Formula: C36H39N7O10
• Molecular Weight: 729.75 g/mol
• Exact Mass: 729.28
• IUPAC Name: 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
• SMILES: CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn(C(=O)CCON(O)O)n2)cc1
• InChI: InChI=1S/C36H39N7O10/c1-3-49-35-37-30-15-9-14-29(34(45)51-23(2)52-36(46)53-26-10-5-4-6-11-26)32(30)41(35)22-24-16-18-25(19-17-24)27-12-7-8-13-28(27)33-38-40-42(39-33)31(44)20-21-50-43(47)48/h7-9,12-19,23,26,47-48H,3-6,10-11,20-22H2,1-2H3
• InChIKey: OOPWXTCTELVQOH-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 202.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.75
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate?

The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate (CID 70324312) is 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate.

What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate?

The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn(C(=O)CCON(O)O)n2)cc1.

What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate?

The InChIKey is OOPWXTCTELVQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O10/c1-3-49-35-37-30-15-9-14-29(34(45)51-23(2)52-36(46)53-26-10-5-4-6-11-26)32(30)41(35)22-24-16-18-25(19-17-24)27-12-7-8-13-28(27)33-38-40-42(39-33)31(44)20-21-50-43(47)48/h7-9,12-19,23,26,47-48H,3-6,10-11,20-22H2,1-2H3.

What are the key properties of 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate?

1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate has a molecular weight of 729.75 g/mol, XLogP of 5.83, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate is sourced from PubChem (CID 70324312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).