[6-isocyano-2-[3-[(3-octoxycarbonylphenoxy)sulfinylamino]-5-[[3-(octylperoxymethyl)phenyl]methyl]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

C58H76N6O11S — CID 20707468

About [6-isocyano-2-[3-[(3-octoxycarbonylphenoxy)sulfinylamino]-5-[[3-(octylperoxymethyl)phenyl]methyl]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

[6-isocyano-2-[3-[(3-octoxycarbonylphenoxy)sulfinylamino]-5-[[3-(octylperoxymethyl)phenyl]methyl]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 20707468) has the molecular formula C58H76N6O11S and a molecular weight of 1065.34 g/mol. Its IUPAC name is [6-isocyano-2-[3-[(3-octoxycarbonylphenoxy)sulfinylamino]-5-[[3-(octylperoxymethyl)phenyl]methyl]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [6-isocyano-2-[3-[(3-octoxycarbonylphenoxy)sulfinylamino]-5-[[3-(octylperoxymethyl)phenyl]methyl]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
• PubChem CID: 20707468
• Molecular Formula: C58H76N6O11S
• Molecular Weight: 1065.34 g/mol
• Exact Mass: 1064.53
• IUPAC Name: [6-isocyano-2-[3-[(3-octoxycarbonylphenoxy)sulfinylamino]-5-[[3-(octylperoxymethyl)phenyl]methyl]phenyl]-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(-c3cc(Cc4cccc(COOCCCCCCCC)c4)cc(NS(=O)Oc4cccc(C(=O)OCCCCCCCC)c4)c3)[nH]n2c1OC(=O)N1CCOCC1
• InChI: InChI=1S/C58H76N6O11S/c1-7-9-11-13-15-17-27-70-56(65)46-23-20-24-49(38-46)75-76(68)62-48-36-45(34-43-21-19-22-44(33-43)39-72-71-28-18-16-14-12-10-8-2)35-47(37-48)53-60-54-50(57(66)73-52-41(4)31-40(3)32-42(52)5)51(59-6)55(64(54)61-53)74-58(67)63-25-29-69-30-26-63/h19-24,33,35-38,40-42,52,62H,7-18,25-32,34,39H2,1-5H3,(H,60,61)
• InChIKey: WEMDPPMAQNXWQN-UHFFFAOYSA-N
• XLogP: 12.93
• TPSA: 185.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.34
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [6-isocyano-2-[3-[(3-octoxycarbonylphenoxy)sulfinylamino]-5-[[3-(octylperoxymethyl)phenyl]methyl]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The IUPAC name of [6-isocyano-2-[3-[(3-octoxycarbonylphenoxy)sulfinylamino]-5-[[3-(octylperoxymethyl)phenyl]methyl]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 20707468) is [6-isocyano-2-[3-[(3-octoxycarbonylphenoxy)sulfinylamino]-5-[[3-(octylperoxymethyl)phenyl]methyl]phenyl]-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 [6-isocyano-2-[3-[(3-octoxycarbonylphenoxy)sulfinylamino]-5-[[3-(octylperoxymethyl)phenyl]methyl]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The canonical SMILES for [6-isocyano-2-[3-[(3-octoxycarbonylphenoxy)sulfinylamino]-5-[[3-(octylperoxymethyl)phenyl]methyl]phenyl]-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(-c3cc(Cc4cccc(COOCCCCCCCC)c4)cc(NS(=O)Oc4cccc(C(=O)OCCCCCCCC)c4)c3)[nH]n2c1OC(=O)N1CCOCC1.

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

The InChIKey is WEMDPPMAQNXWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H76N6O11S/c1-7-9-11-13-15-17-27-70-56(65)46-23-20-24-49(38-46)75-76(68)62-48-36-45(34-43-21-19-22-44(33-43)39-72-71-28-18-16-14-12-10-8-2)35-47(37-48)53-60-54-50(57(66)73-52-41(4)31-40(3)32-42(52)5)51(59-6)55(64(54)61-53)74-58(67)63-25-29-69-30-26-63/h19-24,33,35-38,40-42,52,62H,7-18,25-32,34,39H2,1-5H3,(H,60,61).

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

[6-isocyano-2-[3-[(3-octoxycarbonylphenoxy)sulfinylamino]-5-[[3-(octylperoxymethyl)phenyl]methyl]phenyl]-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 1065.34 g/mol, XLogP of 12.93, 28 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [6-isocyano-2-[3-[(3-octoxycarbonylphenoxy)sulfinylamino]-5-[[3-(octylperoxymethyl)phenyl]methyl]phenyl]-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 20707468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).