tert-butyl N-[(2R)-1-[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropan-2-yl]carbamate

C46H51N9O9S2 — CID 140880745

About tert-butyl N-[(2R)-1-[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropan-2-yl]carbamate (PubChem CID 140880745) has the molecular formula C46H51N9O9S2 and a molecular weight of 938.10 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropan-2-yl]carbamate
• PubChem CID: 140880745
• Molecular Formula: C46H51N9O9S2
• Molecular Weight: 938.10 g/mol
• Exact Mass: 937.33
• IUPAC Name: tert-butyl N-[(2R)-1-[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropan-2-yl]carbamate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)C[C@@H](C)NC(=O)OC(C)(C)C)ccc(-c3cccc4[nH]c(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C46H51N9O9S2/c1-29(48-45(56)64-46(2,3)4)28-65(57,58)39-24-23-36(37-9-8-10-38-41(37)50-44(47)49-38)40(43-51-53-55(52-43)27-32-15-21-35(63-7)22-16-32)42(39)66(59,60)54(25-30-11-17-33(61-5)18-12-30)26-31-13-19-34(62-6)20-14-31/h8-24,29H,25-28H2,1-7H3,(H,48,56)(H3,47,49,50)/t29-/m1/s1
• InChIKey: QCXODJWAGJWCGB-GDLZYMKVSA-N
• XLogP: 6.62
• TPSA: 235.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.10
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropan-2-yl]carbamate (CID 140880745) is tert-butyl N-[(2R)-1-[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropan-2-yl]carbamate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)C[C@@H](C)NC(=O)OC(C)(C)C)ccc(-c3cccc4[nH]c(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of tert-butyl N-[(2R)-1-[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropan-2-yl]carbamate?

The InChIKey is QCXODJWAGJWCGB-GDLZYMKVSA-N. The full InChI is InChI=1S/C46H51N9O9S2/c1-29(48-45(56)64-46(2,3)4)28-65(57,58)39-24-23-36(37-9-8-10-38-41(37)50-44(47)49-38)40(43-51-53-55(52-43)27-32-15-21-35(63-7)22-16-32)42(39)66(59,60)54(25-30-11-17-33(61-5)18-12-30)26-31-13-19-34(62-6)20-14-31/h8-24,29H,25-28H2,1-7H3,(H,48,56)(H3,47,49,50)/t29-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropan-2-yl]carbamate has a molecular weight of 938.10 g/mol, XLogP of 6.62, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropan-2-yl]carbamate is sourced from PubChem (CID 140880745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).