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

C49H62N8O11S2 — CID 137424786

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

tert-butyl 3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]sulfonylazetidine-1-carboxylate (PubChem CID 137424786) has the molecular formula C49H62N8O11S2 and a molecular weight of 1003.21 g/mol. Its IUPAC name is tert-butyl 3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]sulfonylazetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]sulfonylazetidine-1-carboxylate
• PubChem CID: 137424786
• Molecular Formula: C49H62N8O11S2
• Molecular Weight: 1003.21 g/mol
• Exact Mass: 1002.40
• IUPAC Name: tert-butyl 3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]sulfonylazetidine-1-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)C3CN(C(=O)OC(C)(C)C)C3)ccc(N3CCCC(NC(=O)OC(C)(C)C)C3)c2-c2nnnn2Cc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C49H62N8O11S2/c1-48(2,3)67-46(58)50-36-11-10-26-54(30-36)41-24-25-42(69(60,61)40-31-55(32-40)47(59)68-49(4,5)6)44(43(41)45-51-52-53-57(45)29-35-16-22-39(66-9)23-17-35)70(62,63)56(27-33-12-18-37(64-7)19-13-33)28-34-14-20-38(65-8)21-15-34/h12-25,36,40H,10-11,26-32H2,1-9H3,(H,50,58)
• InChIKey: BRFNRBPZVHJBAP-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 213.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.21
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]sulfonylazetidine-1-carboxylate (CID 137424786) is tert-butyl 3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]sulfonylazetidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]sulfonylazetidine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)C3CN(C(=O)OC(C)(C)C)C3)ccc(N3CCCC(NC(=O)OC(C)(C)C)C3)c2-c2nnnn2Cc2ccc(OC)cc2)cc1.

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

The InChIKey is BRFNRBPZVHJBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62N8O11S2/c1-48(2,3)67-46(58)50-36-11-10-26-54(30-36)41-24-25-42(69(60,61)40-31-55(32-40)47(59)68-49(4,5)6)44(43(41)45-51-52-53-57(45)29-35-16-22-39(66-9)23-17-35)70(62,63)56(27-33-12-18-37(64-7)19-13-33)28-34-14-20-38(65-8)21-15-34/h12-25,36,40H,10-11,26-32H2,1-9H3,(H,50,58).

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

tert-butyl 3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]sulfonylazetidine-1-carboxylate has a molecular weight of 1003.21 g/mol, XLogP of 6.69, 16 rotatable bonds, 1 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-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]sulfonylazetidine-1-carboxylate is sourced from PubChem (CID 137424786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).