2-[(4R,5R)-3-methyl-4,5-dinitrooxyhexoxy]carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C54H52N8O12 — CID 86647022

About 2-[(4R,5R)-3-methyl-4,5-dinitrooxyhexoxy]carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

2-[(4R,5R)-3-methyl-4,5-dinitrooxyhexoxy]carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 86647022) has the molecular formula C54H52N8O12 and a molecular weight of 1005.05 g/mol. Its IUPAC name is 2-[(4R,5R)-3-methyl-4,5-dinitrooxyhexoxy]carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

• Compound Name: 2-[(4R,5R)-3-methyl-4,5-dinitrooxyhexoxy]carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• PubChem CID: 86647022
• Molecular Formula: C54H52N8O12
• Molecular Weight: 1005.05 g/mol
• Exact Mass: 1004.37
• IUPAC Name: 2-[(4R,5R)-3-methyl-4,5-dinitrooxyhexoxy]carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-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-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C54H52N8O12/c1-6-69-51-55-46-28-18-27-45(50(63)71-53(4,5)72-52(64)70-34-33-36(2)48(74-62(67)68)37(3)73-61(65)66)47(46)59(51)35-38-29-31-39(32-30-38)43-25-16-17-26-44(43)49-56-57-58-60(49)54(40-19-10-7-11-20-40,41-21-12-8-13-22-41)42-23-14-9-15-24-42/h7-32,36-37,48H,6,33-35H2,1-5H3/t36?,37-,48-/m1/s1
• InChIKey: QJBGQYLWLJKHFF-AQFGRBRMSA-N
• XLogP: 9.89
• TPSA: 237.22 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.05
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5R)-3-methyl-4,5-dinitrooxyhexoxy]carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The IUPAC name of 2-[(4R,5R)-3-methyl-4,5-dinitrooxyhexoxy]carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 86647022) is 2-[(4R,5R)-3-methyl-4,5-dinitrooxyhexoxy]carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

What is the SMILES notation for 2-[(4R,5R)-3-methyl-4,5-dinitrooxyhexoxy]carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The canonical SMILES for 2-[(4R,5R)-3-methyl-4,5-dinitrooxyhexoxy]carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-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-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-[(4R,5R)-3-methyl-4,5-dinitrooxyhexoxy]carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The InChIKey is QJBGQYLWLJKHFF-AQFGRBRMSA-N. The full InChI is InChI=1S/C54H52N8O12/c1-6-69-51-55-46-28-18-27-45(50(63)71-53(4,5)72-52(64)70-34-33-36(2)48(74-62(67)68)37(3)73-61(65)66)47(46)59(51)35-38-29-31-39(32-30-38)43-25-16-17-26-44(43)49-56-57-58-60(49)54(40-19-10-7-11-20-40,41-21-12-8-13-22-41)42-23-14-9-15-24-42/h7-32,36-37,48H,6,33-35H2,1-5H3/t36?,37-,48-/m1/s1.

What are the key properties of 2-[(4R,5R)-3-methyl-4,5-dinitrooxyhexoxy]carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

2-[(4R,5R)-3-methyl-4,5-dinitrooxyhexoxy]carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 1005.05 g/mol, XLogP of 9.89, 22 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,5R)-3-methyl-4,5-dinitrooxyhexoxy]carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 86647022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).