tert-butyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[(1,1-dimethylazetidin-1-ium-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate

C63H79N10O15S2+ — CID 135311677

About tert-butyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[(1,1-dimethylazetidin-1-ium-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate

tert-butyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[(1,1-dimethylazetidin-1-ium-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate (PubChem CID 135311677) has the molecular formula C63H79N10O15S2+ and a molecular weight of 1280.51 g/mol. Its IUPAC name is tert-butyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[(1,1-dimethylazetidin-1-ium-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[(1,1-dimethylazetidin-1-ium-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate
• PubChem CID: 135311677
• Molecular Formula: C63H79N10O15S2+
• Molecular Weight: 1280.51 g/mol
• Exact Mass: 1279.52
• IUPAC Name: tert-butyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[(1,1-dimethylazetidin-1-ium-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N(C(=O)OC(C)(C)C)C3C[N+](C)(C)C3)ccc(-c3cccc4c3nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n4C(=O)OC(C)(C)C)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C63H79N10O15S2/c1-60(2,3)85-56(74)70-49-20-18-19-48(52(49)64-55(70)71(57(75)86-61(4,5)6)58(76)87-62(7,8)9)47-33-34-50(89(78,79)72(43-38-73(13,14)39-43)59(77)88-63(10,11)12)53(51(47)54-65-67-69(66-54)37-42-25-31-46(84-17)32-26-42)90(80,81)68(35-40-21-27-44(82-15)28-22-40)36-41-23-29-45(83-16)30-24-41/h18-34,43H,35-39H2,1-17H3/q+1
• InChIKey: BQZSJSAUDWAVPX-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 272.31 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1280.51
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[(1,1-dimethylazetidin-1-ium-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[(1,1-dimethylazetidin-1-ium-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate (CID 135311677) is tert-butyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[(1,1-dimethylazetidin-1-ium-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[(1,1-dimethylazetidin-1-ium-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[(1,1-dimethylazetidin-1-ium-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N(C(=O)OC(C)(C)C)C3C[N+](C)(C)C3)ccc(-c3cccc4c3nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n4C(=O)OC(C)(C)C)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of tert-butyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[(1,1-dimethylazetidin-1-ium-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate?

The InChIKey is BQZSJSAUDWAVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H79N10O15S2/c1-60(2,3)85-56(74)70-49-20-18-19-48(52(49)64-55(70)71(57(75)86-61(4,5)6)58(76)87-62(7,8)9)47-33-34-50(89(78,79)72(43-38-73(13,14)39-43)59(77)88-63(10,11)12)53(51(47)54-65-67-69(66-54)37-42-25-31-46(84-17)32-26-42)90(80,81)68(35-40-21-27-44(82-15)28-22-40)36-41-23-29-45(83-16)30-24-41/h18-34,43H,35-39H2,1-17H3/q+1.

What are the key properties of tert-butyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[(1,1-dimethylazetidin-1-ium-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate?

tert-butyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[(1,1-dimethylazetidin-1-ium-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate has a molecular weight of 1280.51 g/mol, XLogP of 10.67, 17 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[(1,1-dimethylazetidin-1-ium-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate is sourced from PubChem (CID 135311677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).