[6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

C55H80N6O8S — CID 21138684

About [6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

[6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 21138684) has the molecular formula C55H80N6O8S and a molecular weight of 985.35 g/mol. Its IUPAC name is [6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
• PubChem CID: 21138684
• Molecular Formula: C55H80N6O8S
• Molecular Weight: 985.35 g/mol
• Exact Mass: 984.58
• IUPAC Name: [6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
• SMILES: CCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1S(=O)(=O)Nc1cccc(-c2nc3c(C(=O)OC4C(C(C)(C)C)CC(C)CC4C(C)(C)C)c(C#N)c(OC(=O)N4CCOCC4)n3[nH]2)c1
• InChI: InChI=1S/C55H80N6O8S/c1-14-15-16-17-18-19-27-67-43-24-23-38(55(12,13)35-52(3,4)5)33-44(43)70(64,65)59-39-22-20-21-37(32-39)47-57-48-45(40(34-56)49(61(48)58-47)69-51(63)60-25-28-66-29-26-60)50(62)68-46-41(53(6,7)8)30-36(2)31-42(46)54(9,10)11/h20-24,32-33,36,41-42,46,59H,14-19,25-31,35H2,1-13H3,(H,57,58)
• InChIKey: VPFZVSOGVQFPKN-UHFFFAOYSA-N
• XLogP: 12.57
• TPSA: 177.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.35
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The IUPAC name of [6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 21138684) is [6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

What is the SMILES notation for [6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The canonical SMILES for [6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is CCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1S(=O)(=O)Nc1cccc(-c2nc3c(C(=O)OC4C(C(C)(C)C)CC(C)CC4C(C)(C)C)c(C#N)c(OC(=O)N4CCOCC4)n3[nH]2)c1.

What is the InChIKey of [6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The InChIKey is VPFZVSOGVQFPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H80N6O8S/c1-14-15-16-17-18-19-27-67-43-24-23-38(55(12,13)35-52(3,4)5)33-44(43)70(64,65)59-39-22-20-21-37(32-39)47-57-48-45(40(34-56)49(61(48)58-47)69-51(63)60-25-28-66-29-26-60)50(62)68-46-41(53(6,7)8)30-36(2)31-42(46)54(9,10)11/h20-24,32-33,36,41-42,46,59H,14-19,25-31,35H2,1-13H3,(H,57,58).

What are the key properties of [6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

[6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate has a molecular weight of 985.35 g/mol, XLogP of 12.57, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-cyano-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 21138684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).