[2-[4-ethoxy-3-[[2-[(E)-2-hydroperoxyethenoxy]-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

C38H44N6O11S — CID 20707460

About [2-[4-ethoxy-3-[[2-[(E)-2-hydroperoxyethenoxy]-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

[2-[4-ethoxy-3-[[2-[(E)-2-hydroperoxyethenoxy]-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 20707460) has the molecular formula C38H44N6O11S and a molecular weight of 792.87 g/mol. Its IUPAC name is [2-[4-ethoxy-3-[[2-[(E)-2-hydroperoxyethenoxy]-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [2-[4-ethoxy-3-[[2-[(E)-2-hydroperoxyethenoxy]-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
• PubChem CID: 20707460
• Molecular Formula: C38H44N6O11S
• Molecular Weight: 792.87 g/mol
• Exact Mass: 792.28
• IUPAC Name: [2-[4-ethoxy-3-[[2-[(E)-2-hydroperoxyethenoxy]-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
• SMILES: [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(OCC)c(NS(=O)Oc4cc(C)ccc4O/C=C/OO)c3)[nH]n2c1OC(=O)N1CCOCC1
• InChI: InChI=1S/C38H44N6O11S/c1-7-50-28-11-9-26(21-27(28)42-56(48)55-30-20-22(2)8-10-29(30)51-16-17-52-47)34-40-35-31(37(45)53-33-24(4)18-23(3)19-25(33)5)32(39-6)36(44(35)41-34)54-38(46)43-12-14-49-15-13-43/h8-11,16-17,20-21,23-25,33,42,47H,7,12-15,18-19H2,1-5H3,(H,40,41)/b17-16+
• InChIKey: WRBKKJWKDXQFJZ-WUKNDPDISA-N
• XLogP: 7.06
• TPSA: 188.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.87
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-ethoxy-3-[[2-[(E)-2-hydroperoxyethenoxy]-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The IUPAC name of [2-[4-ethoxy-3-[[2-[(E)-2-hydroperoxyethenoxy]-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 20707460) is [2-[4-ethoxy-3-[[2-[(E)-2-hydroperoxyethenoxy]-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

What is the SMILES notation for [2-[4-ethoxy-3-[[2-[(E)-2-hydroperoxyethenoxy]-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The canonical SMILES for [2-[4-ethoxy-3-[[2-[(E)-2-hydroperoxyethenoxy]-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(OCC)c(NS(=O)Oc4cc(C)ccc4O/C=C/OO)c3)[nH]n2c1OC(=O)N1CCOCC1.

What is the InChIKey of [2-[4-ethoxy-3-[[2-[(E)-2-hydroperoxyethenoxy]-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The InChIKey is WRBKKJWKDXQFJZ-WUKNDPDISA-N. The full InChI is InChI=1S/C38H44N6O11S/c1-7-50-28-11-9-26(21-27(28)42-56(48)55-30-20-22(2)8-10-29(30)51-16-17-52-47)34-40-35-31(37(45)53-33-24(4)18-23(3)19-25(33)5)32(39-6)36(44(35)41-34)54-38(46)43-12-14-49-15-13-43/h8-11,16-17,20-21,23-25,33,42,47H,7,12-15,18-19H2,1-5H3,(H,40,41)/b17-16+.

What are the key properties of [2-[4-ethoxy-3-[[2-[(E)-2-hydroperoxyethenoxy]-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

[2-[4-ethoxy-3-[[2-[(E)-2-hydroperoxyethenoxy]-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate has a molecular weight of 792.87 g/mol, XLogP of 7.06, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-ethoxy-3-[[2-[(E)-2-hydroperoxyethenoxy]-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 20707460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).