3-[[4-[2-[2-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid

C33H29N7O8 — CID 70324430

About 3-[[4-[2-[2-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid

3-[[4-[2-[2-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid (PubChem CID 70324430) has the molecular formula C33H29N7O8 and a molecular weight of 651.64 g/mol. Its IUPAC name is 3-[[4-[2-[2-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[2-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
• PubChem CID: 70324430
• Molecular Formula: C33H29N7O8
• Molecular Weight: 651.64 g/mol
• Exact Mass: 651.21
• IUPAC Name: 3-[[4-[2-[2-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
• SMILES: CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn(C(=O)OCc3ccccc3CON(O)O)n2)cc1
• InChI: InChI=1S/C33H29N7O8/c1-2-46-32-34-28-13-7-12-27(31(41)42)29(28)38(32)18-21-14-16-22(17-15-21)25-10-5-6-11-26(25)30-35-37-39(36-30)33(43)47-19-23-8-3-4-9-24(23)20-48-40(44)45/h3-17,44-45H,2,18-20H2,1H3,(H,41,42)
• InChIKey: LZMPFDPTBSCQRO-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 187.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.64
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[2-[2-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid (CID 70324430) is 3-[[4-[2-[2-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid.

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

The canonical SMILES for 3-[[4-[2-[2-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid is CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn(C(=O)OCc3ccccc3CON(O)O)n2)cc1.

What is the InChIKey of 3-[[4-[2-[2-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid?

The InChIKey is LZMPFDPTBSCQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N7O8/c1-2-46-32-34-28-13-7-12-27(31(41)42)29(28)38(32)18-21-14-16-22(17-15-21)25-10-5-6-11-26(25)30-35-37-39(36-30)33(43)47-19-23-8-3-4-9-24(23)20-48-40(44)45/h3-17,44-45H,2,18-20H2,1H3,(H,41,42).

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

3-[[4-[2-[2-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid has a molecular weight of 651.64 g/mol, XLogP of 5.20, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[2-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid is sourced from PubChem (CID 70324430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).