tert-butyl N-[2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-imidazo[1,2-c]pyrimidin-3-yl-4-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

C55H62N12O11S2 — CID 138610748

About tert-butyl N-[2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-imidazo[1,2-c]pyrimidin-3-yl-4-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

tert-butyl N-[2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-imidazo[1,2-c]pyrimidin-3-yl-4-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (PubChem CID 138610748) has the molecular formula C55H62N12O11S2 and a molecular weight of 1131.31 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-imidazo[1,2-c]pyrimidin-3-yl-4-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-imidazo[1,2-c]pyrimidin-3-yl-4-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
• PubChem CID: 138610748
• Molecular Formula: C55H62N12O11S2
• Molecular Weight: 1131.31 g/mol
• Exact Mass: 1130.41
• IUPAC Name: tert-butyl N-[2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-imidazo[1,2-c]pyrimidin-3-yl-4-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)ccc(-c3ccnc(-c4cnc5ccncn45)c3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C55H62N12O11S2/c1-54(2,3)77-52(68)59-29-40(30-60-53(69)78-55(4,5)6)63-79(70,71)47-23-22-44(39-24-27-57-45(28-39)46-31-58-48-25-26-56-35-66(46)48)49(51-61-64-67(62-51)34-38-14-20-43(76-9)21-15-38)50(47)80(72,73)65(32-36-10-16-41(74-7)17-11-36)33-37-12-18-42(75-8)19-13-37/h10-28,31,35,40,63H,29-30,32-34H2,1-9H3,(H,59,68)(H,60,69)
• InChIKey: ZMBLZDFEHFVQMC-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 274.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.31
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-imidazo[1,2-c]pyrimidin-3-yl-4-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-imidazo[1,2-c]pyrimidin-3-yl-4-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (CID 138610748) is tert-butyl N-[2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-imidazo[1,2-c]pyrimidin-3-yl-4-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-imidazo[1,2-c]pyrimidin-3-yl-4-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-imidazo[1,2-c]pyrimidin-3-yl-4-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)ccc(-c3ccnc(-c4cnc5ccncn45)c3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of tert-butyl N-[2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-imidazo[1,2-c]pyrimidin-3-yl-4-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

The InChIKey is ZMBLZDFEHFVQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H62N12O11S2/c1-54(2,3)77-52(68)59-29-40(30-60-53(69)78-55(4,5)6)63-79(70,71)47-23-22-44(39-24-27-57-45(28-39)46-31-58-48-25-26-56-35-66(46)48)49(51-61-64-67(62-51)34-38-14-20-43(76-9)21-15-38)50(47)80(72,73)65(32-36-10-16-41(74-7)17-11-36)33-37-12-18-42(75-8)19-13-37/h10-28,31,35,40,63H,29-30,32-34H2,1-9H3,(H,59,68)(H,60,69).

What are the key properties of tert-butyl N-[2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-imidazo[1,2-c]pyrimidin-3-yl-4-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

tert-butyl N-[2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-imidazo[1,2-c]pyrimidin-3-yl-4-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate has a molecular weight of 1131.31 g/mol, XLogP of 7.27, 21 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-imidazo[1,2-c]pyrimidin-3-yl-4-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 138610748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).