tert-butyl 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-benzimidazol-4-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate

C54H64N10O11S2 — CID 135311557

About tert-butyl 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-benzimidazol-4-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate

tert-butyl 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-benzimidazol-4-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate (PubChem CID 135311557) has the molecular formula C54H64N10O11S2 and a molecular weight of 1093.30 g/mol. Its IUPAC name is tert-butyl 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-benzimidazol-4-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-benzimidazol-4-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate
• PubChem CID: 135311557
• Molecular Formula: C54H64N10O11S2
• Molecular Weight: 1093.30 g/mol
• Exact Mass: 1092.42
• IUPAC Name: tert-butyl 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-benzimidazol-4-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC3CCN(C(=O)OC(C)(C)C)C3)ccc(-c3cccc4[nH]c([C@H](C)NC(=O)OC(C)(C)C)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C54H64N10O11S2/c1-34(55-51(65)74-53(2,3)4)49-56-44-13-11-12-43(47(44)57-49)42-26-27-45(76(67,68)60-38-28-29-62(33-38)52(66)75-54(5,6)7)48(46(42)50-58-61-64(59-50)32-37-18-24-41(73-10)25-19-37)77(69,70)63(30-35-14-20-39(71-8)21-15-35)31-36-16-22-40(72-9)23-17-36/h11-27,34,38,60H,28-33H2,1-10H3,(H,55,65)(H,56,57)/t34-,38?/m0/s1
• InChIKey: PSZRUINODWEMMM-OEEKEXDXSA-N
• XLogP: 8.22
• TPSA: 251.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.30
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-benzimidazol-4-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-benzimidazol-4-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate (CID 135311557) is tert-butyl 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-benzimidazol-4-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-benzimidazol-4-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-benzimidazol-4-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC3CCN(C(=O)OC(C)(C)C)C3)ccc(-c3cccc4[nH]c([C@H](C)NC(=O)OC(C)(C)C)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of tert-butyl 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-benzimidazol-4-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate?

The InChIKey is PSZRUINODWEMMM-OEEKEXDXSA-N. The full InChI is InChI=1S/C54H64N10O11S2/c1-34(55-51(65)74-53(2,3)4)49-56-44-13-11-12-43(47(44)57-49)42-26-27-45(76(67,68)60-38-28-29-62(33-38)52(66)75-54(5,6)7)48(46(42)50-58-61-64(59-50)32-37-18-24-41(73-10)25-19-37)77(69,70)63(30-35-14-20-39(71-8)21-15-35)31-36-16-22-40(72-9)23-17-36/h11-27,34,38,60H,28-33H2,1-10H3,(H,55,65)(H,56,57)/t34-,38?/m0/s1.

What are the key properties of tert-butyl 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-benzimidazol-4-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate?

tert-butyl 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-benzimidazol-4-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate has a molecular weight of 1093.30 g/mol, XLogP of 8.22, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-benzimidazol-4-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135311557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).