2-[5-(dihydroxyamino)oxyhexoxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C34H39N7O9 — CID 89005847

About 2-[5-(dihydroxyamino)oxyhexoxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

2-[5-(dihydroxyamino)oxyhexoxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 89005847) has the molecular formula C34H39N7O9 and a molecular weight of 689.73 g/mol. Its IUPAC name is 2-[5-(dihydroxyamino)oxyhexoxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

• Compound Name: 2-[5-(dihydroxyamino)oxyhexoxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• PubChem CID: 89005847
• Molecular Formula: C34H39N7O9
• Molecular Weight: 689.73 g/mol
• Exact Mass: 689.28
• IUPAC Name: 2-[5-(dihydroxyamino)oxyhexoxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• SMILES: CCOc1nc2cccc(C(=O)OC(C)(C)OC(=O)OCCCCC(C)ON(O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C34H39N7O9/c1-5-46-32-35-28-15-10-14-27(31(42)48-34(3,4)49-33(43)47-20-9-8-11-22(2)50-41(44)45)29(28)40(32)21-23-16-18-24(19-17-23)25-12-6-7-13-26(25)30-36-38-39-37-30/h6-7,10,12-19,22,44-45H,5,8-9,11,20-21H2,1-4H3,(H,36,37,38,39)
• InChIKey: VLBFLJRIWMQTOR-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 196.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.73
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[5-(dihydroxyamino)oxyhexoxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The IUPAC name of 2-[5-(dihydroxyamino)oxyhexoxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 89005847) is 2-[5-(dihydroxyamino)oxyhexoxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

What is the SMILES notation for 2-[5-(dihydroxyamino)oxyhexoxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The canonical SMILES for 2-[5-(dihydroxyamino)oxyhexoxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OC(C)(C)OC(=O)OCCCCC(C)ON(O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 2-[5-(dihydroxyamino)oxyhexoxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The InChIKey is VLBFLJRIWMQTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O9/c1-5-46-32-35-28-15-10-14-27(31(42)48-34(3,4)49-33(43)47-20-9-8-11-22(2)50-41(44)45)29(28)40(32)21-23-16-18-24(19-17-23)25-12-6-7-13-26(25)30-36-38-39-37-30/h6-7,10,12-19,22,44-45H,5,8-9,11,20-21H2,1-4H3,(H,36,37,38,39).

What are the key properties of 2-[5-(dihydroxyamino)oxyhexoxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

2-[5-(dihydroxyamino)oxyhexoxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 689.73 g/mol, XLogP of 5.95, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(dihydroxyamino)oxyhexoxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 89005847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).