2-[(4R,5S)-3-methyl-4,5-dinitrooxyhexoxy]carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C35H38N8O12 — CID 59549896

About 2-[(4R,5S)-3-methyl-4,5-dinitrooxyhexoxy]carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

2-[(4R,5S)-3-methyl-4,5-dinitrooxyhexoxy]carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 59549896) has the molecular formula C35H38N8O12 and a molecular weight of 762.73 g/mol. Its IUPAC name is 2-[(4R,5S)-3-methyl-4,5-dinitrooxyhexoxy]carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

• Compound Name: 2-[(4R,5S)-3-methyl-4,5-dinitrooxyhexoxy]carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• PubChem CID: 59549896
• Molecular Formula: C35H38N8O12
• Molecular Weight: 762.73 g/mol
• Exact Mass: 762.26
• IUPAC Name: 2-[(4R,5S)-3-methyl-4,5-dinitrooxyhexoxy]carbonyloxypropan-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)OCCC(C)[C@@H](O[N+](=O)[O-])[C@H](C)O[N+](=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C35H38N8O12/c1-6-50-33-36-28-13-9-12-27(29(28)41(33)20-23-14-16-24(17-15-23)25-10-7-8-11-26(25)31-37-39-40-38-31)32(44)52-35(4,5)53-34(45)51-19-18-21(2)30(55-43(48)49)22(3)54-42(46)47/h7-17,21-22,30H,6,18-20H2,1-5H3,(H,37,38,39,40)/t21?,22-,30+/m0/s1
• InChIKey: NXIYTZFDNMSAHB-XAVQGRBISA-N
• XLogP: 5.58
• TPSA: 248.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.73
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 2-[(4R,5S)-3-methyl-4,5-dinitrooxyhexoxy]carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The IUPAC name of 2-[(4R,5S)-3-methyl-4,5-dinitrooxyhexoxy]carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 59549896) is 2-[(4R,5S)-3-methyl-4,5-dinitrooxyhexoxy]carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

What is the SMILES notation for 2-[(4R,5S)-3-methyl-4,5-dinitrooxyhexoxy]carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The canonical SMILES for 2-[(4R,5S)-3-methyl-4,5-dinitrooxyhexoxy]carbonyloxypropan-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)OCCC(C)[C@@H](O[N+](=O)[O-])[C@H](C)O[N+](=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 2-[(4R,5S)-3-methyl-4,5-dinitrooxyhexoxy]carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The InChIKey is NXIYTZFDNMSAHB-XAVQGRBISA-N. The full InChI is InChI=1S/C35H38N8O12/c1-6-50-33-36-28-13-9-12-27(29(28)41(33)20-23-14-16-24(17-15-23)25-10-7-8-11-26(25)31-37-39-40-38-31)32(44)52-35(4,5)53-34(45)51-19-18-21(2)30(55-43(48)49)22(3)54-42(46)47/h7-17,21-22,30H,6,18-20H2,1-5H3,(H,37,38,39,40)/t21?,22-,30+/m0/s1.

What are the key properties of 2-[(4R,5S)-3-methyl-4,5-dinitrooxyhexoxy]carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

2-[(4R,5S)-3-methyl-4,5-dinitrooxyhexoxy]carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 762.73 g/mol, XLogP of 5.58, 18 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,5S)-3-methyl-4,5-dinitrooxyhexoxy]carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 59549896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).