1-[5-[amino(oxido)amino]oxy-1-phenylpentoxy]carbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C38H39N8O8- — CID 89167827

About 1-[5-[amino(oxido)amino]oxy-1-phenylpentoxy]carbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

1-[5-[amino(oxido)amino]oxy-1-phenylpentoxy]carbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 89167827) has the molecular formula C38H39N8O8- and a molecular weight of 735.78 g/mol. Its IUPAC name is 1-[5-[amino(oxido)amino]oxy-1-phenylpentoxy]carbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

• Compound Name: 1-[5-[amino(oxido)amino]oxy-1-phenylpentoxy]carbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• PubChem CID: 89167827
• Molecular Formula: C38H39N8O8-
• Molecular Weight: 735.78 g/mol
• Exact Mass: 735.29
• IUPAC Name: 1-[5-[amino(oxido)amino]oxy-1-phenylpentoxy]carbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• SMILES: CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC(CCCCON(N)[O-])c3ccccc3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C38H39N8O8/c1-3-50-37-40-32-17-11-16-31(34(32)45(37)24-26-19-21-27(22-20-26)29-14-7-8-15-30(29)35-41-43-44-42-35)36(47)52-25(2)53-38(48)54-33(28-12-5-4-6-13-28)18-9-10-23-51-46(39)49/h4-8,11-17,19-22,25,33H,3,9-10,18,23-24,39H2,1-2H3,(H,41,42,43,44)/q-1
• InChIKey: DXINYNZGKPKEMN-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 204.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.78
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
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': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[amino(oxido)amino]oxy-1-phenylpentoxy]carbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The IUPAC name of 1-[5-[amino(oxido)amino]oxy-1-phenylpentoxy]carbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 89167827) is 1-[5-[amino(oxido)amino]oxy-1-phenylpentoxy]carbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

What is the SMILES notation for 1-[5-[amino(oxido)amino]oxy-1-phenylpentoxy]carbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The canonical SMILES for 1-[5-[amino(oxido)amino]oxy-1-phenylpentoxy]carbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC(CCCCON(N)[O-])c3ccccc3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 1-[5-[amino(oxido)amino]oxy-1-phenylpentoxy]carbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The InChIKey is DXINYNZGKPKEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N8O8/c1-3-50-37-40-32-17-11-16-31(34(32)45(37)24-26-19-21-27(22-20-26)29-14-7-8-15-30(29)35-41-43-44-42-35)36(47)52-25(2)53-38(48)54-33(28-12-5-4-6-13-28)18-9-10-23-51-46(39)49/h4-8,11-17,19-22,25,33H,3,9-10,18,23-24,39H2,1-2H3,(H,41,42,43,44)/q-1.

What are the key properties of 1-[5-[amino(oxido)amino]oxy-1-phenylpentoxy]carbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

1-[5-[amino(oxido)amino]oxy-1-phenylpentoxy]carbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 735.78 g/mol, XLogP of 6.50, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[amino(oxido)amino]oxy-1-phenylpentoxy]carbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 89167827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).