tert-butyl 4-[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfinylphenyl]phenyl]piperidine-1-carboxylate

C57H69N7O10S2 — CID 135150227

About tert-butyl 4-[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfinylphenyl]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfinylphenyl]phenyl]piperidine-1-carboxylate (PubChem CID 135150227) has the molecular formula C57H69N7O10S2 and a molecular weight of 1076.35 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfinylphenyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfinylphenyl]phenyl]piperidine-1-carboxylate
• PubChem CID: 135150227
• Molecular Formula: C57H69N7O10S2
• Molecular Weight: 1076.35 g/mol
• Exact Mass: 1075.45
• IUPAC Name: tert-butyl 4-[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfinylphenyl]phenyl]piperidine-1-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)C3CCN(C(=O)OC(C)(C)C)CC3)ccc(-c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C57H69N7O10S2/c1-56(2,3)73-54(65)61-32-28-43(29-33-61)42-16-18-44(19-17-42)49-26-27-50(75(67)48-30-34-62(35-31-48)55(66)74-57(4,5)6)52(51(49)53-58-60-64(59-53)38-41-14-24-47(72-9)25-15-41)76(68,69)63(36-39-10-20-45(70-7)21-11-39)37-40-12-22-46(71-8)23-13-40/h10-27,43,48H,28-38H2,1-9H3
• InChIKey: KEMZTRGFLUIFOE-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 184.82 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.35
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfinylphenyl]phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfinylphenyl]phenyl]piperidine-1-carboxylate (CID 135150227) is tert-butyl 4-[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfinylphenyl]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfinylphenyl]phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfinylphenyl]phenyl]piperidine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)C3CCN(C(=O)OC(C)(C)C)CC3)ccc(-c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of tert-butyl 4-[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfinylphenyl]phenyl]piperidine-1-carboxylate?

The InChIKey is KEMZTRGFLUIFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H69N7O10S2/c1-56(2,3)73-54(65)61-32-28-43(29-33-61)42-16-18-44(19-17-42)49-26-27-50(75(67)48-30-34-62(35-31-48)55(66)74-57(4,5)6)52(51(49)53-58-60-64(59-53)38-41-14-24-47(72-9)25-15-41)76(68,69)63(36-39-10-20-45(70-7)21-11-39)37-40-12-22-46(71-8)23-13-40/h10-27,43,48H,28-38H2,1-9H3.

What are the key properties of tert-butyl 4-[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfinylphenyl]phenyl]piperidine-1-carboxylate?

tert-butyl 4-[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfinylphenyl]phenyl]piperidine-1-carboxylate has a molecular weight of 1076.35 g/mol, XLogP of 10.09, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfinylphenyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 135150227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).