[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;(2,4,6-trimethylcyclohexyl) 2-[3-[(3-aminoperoxysulfanylphenoxy)methylideneamino]-4-methyl-5-[(3-sulfamoylbenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[4-dodecoxy-3-[(2-hydroxybenzoyl)amino]-5-[(2-hydroxyphenoxy)methylideneamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C143H172N20O26S3 — CID 136660294

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;(2,4,6-trimethylcyclohexyl) 2-[3-[(3-aminoperoxysulfanylphenoxy)methylideneamino]-4-methyl-5-[(3-sulfamoylbenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[4-dodecoxy-3-[(2-hydroxybenzoyl)amino]-5-[(2-hydroxyphenoxy)methylideneamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-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;(2,4,6-trimethylcyclohexyl) 2-[3-[(3-aminoperoxysulfanylphenoxy)methylideneamino]-4-methyl-5-[(3-sulfamoylbenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[4-dodecoxy-3-[(2-hydroxybenzoyl)amino]-5-[(2-hydroxyphenoxy)methylideneamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 136660294) has the molecular formula C143H172N20O26S3 and a molecular weight of 2683.26 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;(2,4,6-trimethylcyclohexyl) 2-[3-[(3-aminoperoxysulfanylphenoxy)methylideneamino]-4-methyl-5-[(3-sulfamoylbenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[4-dodecoxy-3-[(2-hydroxybenzoyl)amino]-5-[(2-hydroxyphenoxy)methylideneamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-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;(2,4,6-trimethylcyclohexyl) 2-[3-[(3-aminoperoxysulfanylphenoxy)methylideneamino]-4-methyl-5-[(3-sulfamoylbenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[4-dodecoxy-3-[(2-hydroxybenzoyl)amino]-5-[(2-hydroxyphenoxy)methylideneamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 136660294
• Molecular Formula: C143H172N20O26S3
• Molecular Weight: 2683.26 g/mol
• Exact Mass: 2681.19
• 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;(2,4,6-trimethylcyclohexyl) 2-[3-[(3-aminoperoxysulfanylphenoxy)methylideneamino]-4-methyl-5-[(3-sulfamoylbenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[4-dodecoxy-3-[(2-hydroxybenzoyl)amino]-5-[(2-hydroxyphenoxy)methylideneamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-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.[C-]#[N+]c1cn2nc(-c3cc(/N=C/Oc4cccc(SOON)c4)c(C)c(NC(=O)c4cccc(S(N)(=O)=O)c4)c3)[nH]c2c1C(=O)OC1C(C)CC(C)CC1C.[C-]#[N+]c1cn2nc(-c3cc(/N=C/Oc4ccccc4O)c(OCCCCCCCCCCCC)c(NC(=O)c4ccccc4O)c3)[nH]c2c1C(=O)OC1C(C)CC(C)CC1C
• InChI: InChI=1S/C58H76N6O11S.C48H58N6O7.C37H38N8O8S2/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;1-6-7-8-9-10-11-12-13-14-19-24-59-44-36(50-30-60-41-23-18-17-22-40(41)56)27-34(28-37(44)51-47(57)35-20-15-16-21-39(35)55)45-52-46-42(38(49-5)29-54(46)53-45)48(58)61-43-32(3)25-31(2)26-33(43)4;1-20-12-21(2)33(22(3)13-20)51-37(47)32-31(40-5)18-45-35(32)43-34(44-45)25-15-29(41-19-50-26-9-7-10-27(17-26)54-53-52-38)23(4)30(16-25)42-36(46)24-8-6-11-28(14-24)55(39,48)49/h19-24,33,35-38,40-42,52,62H,7-18,25-32,34,39H2,1-5H3,(H,60,61);15-18,20-23,27-33,43,55-56H,6-14,19,24-26H2,1-4H3,(H,51,57)(H,52,53);6-11,14-22,33H,12-13,38H2,1-4H3,(H,42,46)(H,43,44)(H2,39,48,49)/b;50-30+;41-19+
• InChIKey: GHVSTGDJCSNCQL-CYQWMTHWSA-N
• XLogP: 31.62
• TPSA: 568.82 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 60
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2683.26
LogP ≤ 5	31.62
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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;(2,4,6-trimethylcyclohexyl) 2-[3-[(3-aminoperoxysulfanylphenoxy)methylideneamino]-4-methyl-5-[(3-sulfamoylbenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[4-dodecoxy-3-[(2-hydroxybenzoyl)amino]-5-[(2-hydroxyphenoxy)methylideneamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-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;(2,4,6-trimethylcyclohexyl) 2-[3-[(3-aminoperoxysulfanylphenoxy)methylideneamino]-4-methyl-5-[(3-sulfamoylbenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[4-dodecoxy-3-[(2-hydroxybenzoyl)amino]-5-[(2-hydroxyphenoxy)methylideneamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 136660294) 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;(2,4,6-trimethylcyclohexyl) 2-[3-[(3-aminoperoxysulfanylphenoxy)methylideneamino]-4-methyl-5-[(3-sulfamoylbenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[4-dodecoxy-3-[(2-hydroxybenzoyl)amino]-5-[(2-hydroxyphenoxy)methylideneamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-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;(2,4,6-trimethylcyclohexyl) 2-[3-[(3-aminoperoxysulfanylphenoxy)methylideneamino]-4-methyl-5-[(3-sulfamoylbenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[4-dodecoxy-3-[(2-hydroxybenzoyl)amino]-5-[(2-hydroxyphenoxy)methylideneamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-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;(2,4,6-trimethylcyclohexyl) 2-[3-[(3-aminoperoxysulfanylphenoxy)methylideneamino]-4-methyl-5-[(3-sulfamoylbenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[4-dodecoxy-3-[(2-hydroxybenzoyl)amino]-5-[(2-hydroxyphenoxy)methylideneamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-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.[C-]#[N+]c1cn2nc(-c3cc(/N=C/Oc4cccc(SOON)c4)c(C)c(NC(=O)c4cccc(S(N)(=O)=O)c4)c3)[nH]c2c1C(=O)OC1C(C)CC(C)CC1C.[C-]#[N+]c1cn2nc(-c3cc(/N=C/Oc4ccccc4O)c(OCCCCCCCCCCCC)c(NC(=O)c4ccccc4O)c3)[nH]c2c1C(=O)OC1C(C)CC(C)CC1C.

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;(2,4,6-trimethylcyclohexyl) 2-[3-[(3-aminoperoxysulfanylphenoxy)methylideneamino]-4-methyl-5-[(3-sulfamoylbenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[4-dodecoxy-3-[(2-hydroxybenzoyl)amino]-5-[(2-hydroxyphenoxy)methylideneamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is GHVSTGDJCSNCQL-CYQWMTHWSA-N. The full InChI is InChI=1S/C58H76N6O11S.C48H58N6O7.C37H38N8O8S2/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;1-6-7-8-9-10-11-12-13-14-19-24-59-44-36(50-30-60-41-23-18-17-22-40(41)56)27-34(28-37(44)51-47(57)35-20-15-16-21-39(35)55)45-52-46-42(38(49-5)29-54(46)53-45)48(58)61-43-32(3)25-31(2)26-33(43)4;1-20-12-21(2)33(22(3)13-20)51-37(47)32-31(40-5)18-45-35(32)43-34(44-45)25-15-29(41-19-50-26-9-7-10-27(17-26)54-53-52-38)23(4)30(16-25)42-36(46)24-8-6-11-28(14-24)55(39,48)49/h19-24,33,35-38,40-42,52,62H,7-18,25-32,34,39H2,1-5H3,(H,60,61);15-18,20-23,27-33,43,55-56H,6-14,19,24-26H2,1-4H3,(H,51,57)(H,52,53);6-11,14-22,33H,12-13,38H2,1-4H3,(H,42,46)(H,43,44)(H2,39,48,49)/b;50-30+;41-19+.

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;(2,4,6-trimethylcyclohexyl) 2-[3-[(3-aminoperoxysulfanylphenoxy)methylideneamino]-4-methyl-5-[(3-sulfamoylbenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[4-dodecoxy-3-[(2-hydroxybenzoyl)amino]-5-[(2-hydroxyphenoxy)methylideneamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-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;(2,4,6-trimethylcyclohexyl) 2-[3-[(3-aminoperoxysulfanylphenoxy)methylideneamino]-4-methyl-5-[(3-sulfamoylbenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[4-dodecoxy-3-[(2-hydroxybenzoyl)amino]-5-[(2-hydroxyphenoxy)methylideneamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 2683.26 g/mol, XLogP of 31.62, 60 rotatable bonds, 10 hydrogen bond donors, and 36 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;(2,4,6-trimethylcyclohexyl) 2-[3-[(3-aminoperoxysulfanylphenoxy)methylideneamino]-4-methyl-5-[(3-sulfamoylbenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[4-dodecoxy-3-[(2-hydroxybenzoyl)amino]-5-[(2-hydroxyphenoxy)methylideneamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 136660294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).