tert-butyl 4-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C55H58N8O9S2 — CID 118257283

About tert-butyl 4-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 118257283) has the molecular formula C55H58N8O9S2 and a molecular weight of 1039.25 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 118257283
• Molecular Formula: C55H58N8O9S2
• Molecular Weight: 1039.25 g/mol
• Exact Mass: 1038.38
• IUPAC Name: tert-butyl 4-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(C#CC3=CCN(C(=O)OC(C)(C)C)CC3)ccc(-c3cccc4sc(NC(=O)OC(C)(C)C)nc34)c2-c2nnnn2Cc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C55H58N8O9S2/c1-54(2,3)71-52(64)57-51-56-48-45(11-10-12-46(48)73-51)44-28-21-40(20-13-36-29-31-61(32-30-36)53(65)72-55(4,5)6)49(47(44)50-58-59-60-63(50)35-39-18-26-43(70-9)27-19-39)74(66,67)62(33-37-14-22-41(68-7)23-15-37)34-38-16-24-42(69-8)25-17-38/h10-12,14-19,21-29H,30-35H2,1-9H3,(H,56,57,64)
• InChIKey: NKBWUNUKKWTPFG-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 189.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.25
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 118257283) is tert-butyl 4-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(C#CC3=CCN(C(=O)OC(C)(C)C)CC3)ccc(-c3cccc4sc(NC(=O)OC(C)(C)C)nc34)c2-c2nnnn2Cc2ccc(OC)cc2)cc1.

What is the InChIKey of tert-butyl 4-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is NKBWUNUKKWTPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H58N8O9S2/c1-54(2,3)71-52(64)57-51-56-48-45(11-10-12-46(48)73-51)44-28-21-40(20-13-36-29-31-61(32-30-36)53(65)72-55(4,5)6)49(47(44)50-58-59-60-63(50)35-39-18-26-43(70-9)27-19-39)74(66,67)62(33-37-14-22-41(68-7)23-15-37)34-38-16-24-42(69-8)25-17-38/h10-12,14-19,21-29H,30-35H2,1-9H3,(H,56,57,64).

What are the key properties of tert-butyl 4-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 1039.25 g/mol, XLogP of 10.35, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]phenyl]ethynyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 118257283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).