3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid

C31H33N7O10 — CID 70324306

About 3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid

3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid (PubChem CID 70324306) has the molecular formula C31H33N7O10 and a molecular weight of 663.64 g/mol. Its IUPAC name is 3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
• PubChem CID: 70324306
• Molecular Formula: C31H33N7O10
• Molecular Weight: 663.64 g/mol
• Exact Mass: 663.23
• IUPAC Name: 3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
• SMILES: CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn(C(C)OC(=O)OCCOCCON(O)O)n2)cc1
• InChI: InChI=1S/C31H33N7O10/c1-3-45-30-32-26-10-6-9-25(29(39)40)27(26)36(30)19-21-11-13-22(14-12-21)23-7-4-5-8-24(23)28-33-35-37(34-28)20(2)48-31(41)46-17-15-44-16-18-47-38(42)43/h4-14,20,42-43H,3,15-19H2,1-2H3,(H,39,40)
• InChIKey: XJBPDMPPMAISNA-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 205.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.64
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid?

The IUPAC name of 3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid (CID 70324306) is 3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid.

What is the SMILES notation for 3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid?

The canonical SMILES for 3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid is CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn(C(C)OC(=O)OCCOCCON(O)O)n2)cc1.

What is the InChIKey of 3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid?

The InChIKey is XJBPDMPPMAISNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O10/c1-3-45-30-32-26-10-6-9-25(29(39)40)27(26)36(30)19-21-11-13-22(14-12-21)23-7-4-5-8-24(23)28-33-35-37(34-28)20(2)48-31(41)46-17-15-44-16-18-47-38(42)43/h4-14,20,42-43H,3,15-19H2,1-2H3,(H,39,40).

What are the key properties of 3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid?

3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid has a molecular weight of 663.64 g/mol, XLogP of 4.20, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid is sourced from PubChem (CID 70324306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).