[5-[(3S,4S)-3,4-dinitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate

C33H30N8O12 — CID 44815073

About [5-[(3S,4S)-3,4-dinitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate

[5-[(3S,4S)-3,4-dinitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate (PubChem CID 44815073) has the molecular formula C33H30N8O12 and a molecular weight of 730.65 g/mol. Its IUPAC name is [5-[(3S,4S)-3,4-dinitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [5-[(3S,4S)-3,4-dinitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 44815073
• Molecular Formula: C33H30N8O12
• Molecular Weight: 730.65 g/mol
• Exact Mass: 730.20
• IUPAC Name: [5-[(3S,4S)-3,4-dinitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate
• SMILES: CCOc1nc2ccc(C(=O)OCc3oc(=O)oc3CC[C@H](O[N+](=O)[O-])[C@H](C)O[N+](=O)[O-])cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C33H30N8O12/c1-3-48-32-34-25-13-12-22(31(42)49-18-29-28(50-33(43)51-29)15-14-27(53-41(46)47)19(2)52-40(44)45)16-26(25)39(32)17-20-8-10-21(11-9-20)23-6-4-5-7-24(23)30-35-37-38-36-30/h4-13,16,19,27H,3,14-15,17-18H2,1-2H3,(H,35,36,37,38)/t19-,27-/m0/s1
• InChIKey: ZTUFPQNUIAZBGB-PPHZAIPVSA-N
• XLogP: 4.34
• TPSA: 255.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.65
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[(3S,4S)-3,4-dinitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of [5-[(3S,4S)-3,4-dinitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate (CID 44815073) is [5-[(3S,4S)-3,4-dinitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for [5-[(3S,4S)-3,4-dinitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for [5-[(3S,4S)-3,4-dinitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate is CCOc1nc2ccc(C(=O)OCc3oc(=O)oc3CC[C@H](O[N+](=O)[O-])[C@H](C)O[N+](=O)[O-])cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of [5-[(3S,4S)-3,4-dinitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate?

The InChIKey is ZTUFPQNUIAZBGB-PPHZAIPVSA-N. The full InChI is InChI=1S/C33H30N8O12/c1-3-48-32-34-25-13-12-22(31(42)49-18-29-28(50-33(43)51-29)15-14-27(53-41(46)47)19(2)52-40(44)45)16-26(25)39(32)17-20-8-10-21(11-9-20)23-6-4-5-7-24(23)30-35-37-38-36-30/h4-13,16,19,27H,3,14-15,17-18H2,1-2H3,(H,35,36,37,38)/t19-,27-/m0/s1.

What are the key properties of [5-[(3S,4S)-3,4-dinitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate?

[5-[(3S,4S)-3,4-dinitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate has a molecular weight of 730.65 g/mol, XLogP of 4.34, 17 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(3S,4S)-3,4-dinitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 44815073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).