[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl [(3S)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl carbonate

C36H57N3O11Si4 — CID 174091269

About [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl [(3S)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl carbonate

[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl [(3S)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl carbonate (PubChem CID 174091269) has the molecular formula C36H57N3O11Si4 and a molecular weight of 820.21 g/mol. Its IUPAC name is [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl [(3S)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl carbonate.

Molecular Properties

• Compound Name: [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl [(3S)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl carbonate
• PubChem CID: 174091269
• Molecular Formula: C36H57N3O11Si4
• Molecular Weight: 820.21 g/mol
• Exact Mass: 819.31
• IUPAC Name: [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl [(3S)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl carbonate
• SMILES: COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COC(=O)OCC1OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H]1O[Si](C)(C)C
• InChI: InChI=1S/C36H57N3O11Si4/c1-43-35(41)38-34-37-26-21-25(29(40)24-17-15-14-16-18-24)19-20-27(26)39(34)23-45-36(42)44-22-28-30(47-51(2,3)4)31(48-52(5,6)7)32(49-53(8,9)10)33(46-28)50-54(11,12)13/h14-21,28,30-33H,22-23H2,1-13H3,(H,37,38,41)/t28?,30-,31?,32?,33?/m0/s1
• InChIKey: XLGVBGWKAXJTGR-PUILGXJISA-N
• XLogP: 7.79
• TPSA: 154.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.21
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl [(3S)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl carbonate?

The IUPAC name of [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl [(3S)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl carbonate (CID 174091269) is [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl [(3S)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl carbonate.

What is the SMILES notation for [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl [(3S)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl carbonate?

The canonical SMILES for [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl [(3S)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl carbonate is COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COC(=O)OCC1OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H]1O[Si](C)(C)C.

What is the InChIKey of [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl [(3S)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl carbonate?

The InChIKey is XLGVBGWKAXJTGR-PUILGXJISA-N. The full InChI is InChI=1S/C36H57N3O11Si4/c1-43-35(41)38-34-37-26-21-25(29(40)24-17-15-14-16-18-24)19-20-27(26)39(34)23-45-36(42)44-22-28-30(47-51(2,3)4)31(48-52(5,6)7)32(49-53(8,9)10)33(46-28)50-54(11,12)13/h14-21,28,30-33H,22-23H2,1-13H3,(H,37,38,41)/t28?,30-,31?,32?,33?/m0/s1.

What are the key properties of [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl [(3S)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl carbonate?

[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl [(3S)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl carbonate has a molecular weight of 820.21 g/mol, XLogP of 7.79, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl [(3S)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl carbonate is sourced from PubChem (CID 174091269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).