[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-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenyl]sulfonyldecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-(2-methylbutan-2-yl)phenoxy]tetradecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]decanoic acid

C166H213N21O34S5 — CID 91086018

IUPAC[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-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenyl]sulfonyldecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-(2-methylbutan-2-yl)phenoxy]tetradecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]decanoic acid
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.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(C(C)(C)CC)ccc4OC(CCCCCCCCCCCC)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4OC(CCCCCCCC)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(NS(=O)Oc4cc(C)ccc4S(=O)(=O)C(CCCCCCCC)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C48H67N5O7S.C40H51N5O9S2.C40H51N5O7S.C38H44N6O11S/c1-10-12-13-14-15-16-17-18-19-20-21-40(46(54)55)58-39-25-24-36(48(7,8)11-2)29-41(39)60-61(57)52-37-28-35(23-22-32(37)4)44-50-45-42(38(49-9)30-53(45)51-44)47(56)59-43-33(5)26-31(3)27-34(43)6;1-8-9-10-11-12-13-14-34(39(46)47)56(50,51)33-18-15-24(2)21-32(33)54-55(49)44-29-22-28(16-17-31(29)52-7)37-42-38-35(30(41-6)23-45(38)43-37)40(48)53-36-26(4)19-25(3)20-27(36)5;1-8-9-10-11-12-13-14-33(39(46)47)50-32-18-15-24(2)21-34(32)52-53(49)44-30-22-29(17-16-26(30)4)37-42-38-35(31(41-7)23-45(38)43-37)40(48)51-36-27(5)19-25(3)20-28(36)6;1-7-50-28-11-9-26(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/h22-25,28-31,33-34,40,43,52H,10-21,26-27H2,1-8H3,(H,50,51)(H,54,55);15-18,21-23,25-27,34,36,44H,8-14,19-20H2,1-5,7H3,(H,42,43)(H,46,47);15-18,21-23,25,27-28,33,36,44H,8-14,19-20H2,1-6H3,(H,42,43)(H,46,47);8-11,16-17,20-21,23-25,33,42,47H,7,12-15,18-19H2,1-5H3,(H,40,41)/b;;;17-16+
InChIKeyCWEAVTNQFMGOIZ-LBMLMZAESA-N
MW3206.98 g/mol
LogP37.22
Rot. Bonds71

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-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenyl]sulfonyldecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-(2-methylbutan-2-yl)phenoxy]tetradecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]decanoic acid

[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-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenyl]sulfonyldecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-(2-methylbutan-2-yl)phenoxy]tetradecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]decanoic acid (PubChem CID 91086018) has the molecular formula C166H213N21O34S5 and a molecular weight of 3206.98 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;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenyl]sulfonyldecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-(2-methylbutan-2-yl)phenoxy]tetradecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]decanoic acid.

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;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenyl]sulfonyldecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-(2-methylbutan-2-yl)phenoxy]tetradecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]decanoic acid
PubChem CID91086018
Molecular FormulaC166H213N21O34S5
Molecular Weight3206.98 g/mol
Exact Mass3204.42
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;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenyl]sulfonyldecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-(2-methylbutan-2-yl)phenoxy]tetradecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]decanoic acid
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.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(C(C)(C)CC)ccc4OC(CCCCCCCCCCCC)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4OC(CCCCCCCC)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(NS(=O)Oc4cc(C)ccc4S(=O)(=O)C(CCCCCCCC)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C48H67N5O7S.C40H51N5O9S2.C40H51N5O7S.C38H44N6O11S/c1-10-12-13-14-15-16-17-18-19-20-21-40(46(54)55)58-39-25-24-36(48(7,8)11-2)29-41(39)60-61(57)52-37-28-35(23-22-32(37)4)44-50-45-42(38(49-9)30-53(45)51-44)47(56)59-43-33(5)26-31(3)27-34(43)6;1-8-9-10-11-12-13-14-34(39(46)47)56(50,51)33-18-15-24(2)21-32(33)54-55(49)44-29-22-28(16-17-31(29)52-7)37-42-38-35(30(41-6)23-45(38)43-37)40(48)53-36-26(4)19-25(3)20-27(36)5;1-8-9-10-11-12-13-14-33(39(46)47)50-32-18-15-24(2)21-34(32)52-53(49)44-30-22-29(17-16-26(30)4)37-42-38-35(31(41-7)23-45(38)43-37)40(48)51-36-27(5)19-25(3)20-28(36)6;1-7-50-28-11-9-26(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/h22-25,28-31,33-34,40,43,52H,10-21,26-27H2,1-8H3,(H,50,51)(H,54,55);15-18,21-23,25-27,34,36,44H,8-14,19-20H2,1-5,7H3,(H,42,43)(H,46,47);15-18,21-23,25,27-28,33,36,44H,8-14,19-20H2,1-6H3,(H,42,43)(H,46,47);8-11,16-17,20-21,23-25,33,42,47H,7,12-15,18-19H2,1-5H3,(H,40,41)/b;;;17-16+
InChIKeyCWEAVTNQFMGOIZ-LBMLMZAESA-N
XLogP37.22
TPSA668.74 Ų
H-Bond Donors12
H-Bond Acceptors39
Rotatable Bonds71
Heavy Atoms226
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003206.98
LogP ≤ 537.22
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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'}

Analyze [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-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenyl]sulfonyldecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-(2-methylbutan-2-yl)phenoxy]tetradecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]decanoic acid with MolForge

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Launch Full Analysis

Related Compounds

[2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methoxyphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 20686421
4-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]pentanoic acid
CID 20707508
1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid;[6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 91455042
3-[2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-4-(2-methylbutan-2-yl)phenoxy]tetradecanoylamino]propanoic acid;sulfur dioxide
CID 90797291
(2,4,6-trimethylcyclohexyl) 5-(dimethylcarbamoyloxy)-2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 21340189
[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexanecarbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 20816753
(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(2-octoxy-5-octylphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20580406
2-[1-[4-[4-[5-(2,6-dichlorobenzoyl)oxy-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]piperazin-1-yl]ethenyl]cyclohexane-1-carboxylic acid;(1,2,2,4,6,6-hexamethylcyclohexyl) 2-[4-(4-ethoxycarbonylpiperidin-1-yl)-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 90939544
(2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 21340147
(2,7-dimethylcycloheptyl) 5-(2,6-dichlorobenzoyl)oxy-2-[2-[(2,5-dihydroxybenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid
CID 135964803
4-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-4-methylphenoxy]pentanoic acid
CID 54412745
1-[2-[(2,5-dimethylphenoxy)sulfinylamino]-4-[5-(2,5-dimethylphenyl)sulfanyl-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-4-carboxylic acid
CID 21340108

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;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenyl]sulfonyldecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-(2-methylbutan-2-yl)phenoxy]tetradecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]decanoic acid?
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;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenyl]sulfonyldecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-(2-methylbutan-2-yl)phenoxy]tetradecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]decanoic acid (CID 91086018) 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;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenyl]sulfonyldecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-(2-methylbutan-2-yl)phenoxy]tetradecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]decanoic acid.
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;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenyl]sulfonyldecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-(2-methylbutan-2-yl)phenoxy]tetradecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]decanoic acid?
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;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenyl]sulfonyldecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-(2-methylbutan-2-yl)phenoxy]tetradecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]decanoic acid 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.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(C(C)(C)CC)ccc4OC(CCCCCCCCCCCC)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4OC(CCCCCCCC)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(NS(=O)Oc4cc(C)ccc4S(=O)(=O)C(CCCCCCCC)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.
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;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenyl]sulfonyldecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-(2-methylbutan-2-yl)phenoxy]tetradecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]decanoic acid?
The InChIKey is CWEAVTNQFMGOIZ-LBMLMZAESA-N. The full InChI is InChI=1S/C48H67N5O7S.C40H51N5O9S2.C40H51N5O7S.C38H44N6O11S/c1-10-12-13-14-15-16-17-18-19-20-21-40(46(54)55)58-39-25-24-36(48(7,8)11-2)29-41(39)60-61(57)52-37-28-35(23-22-32(37)4)44-50-45-42(38(49-9)30-53(45)51-44)47(56)59-43-33(5)26-31(3)27-34(43)6;1-8-9-10-11-12-13-14-34(39(46)47)56(50,51)33-18-15-24(2)21-32(33)54-55(49)44-29-22-28(16-17-31(29)52-7)37-42-38-35(30(41-6)23-45(38)43-37)40(48)53-36-26(4)19-25(3)20-27(36)5;1-8-9-10-11-12-13-14-33(39(46)47)50-32-18-15-24(2)21-34(32)52-53(49)44-30-22-29(17-16-26(30)4)37-42-38-35(31(41-7)23-45(38)43-37)40(48)51-36-27(5)19-25(3)20-28(36)6;1-7-50-28-11-9-26(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/h22-25,28-31,33-34,40,43,52H,10-21,26-27H2,1-8H3,(H,50,51)(H,54,55);15-18,21-23,25-27,34,36,44H,8-14,19-20H2,1-5,7H3,(H,42,43)(H,46,47);15-18,21-23,25,27-28,33,36,44H,8-14,19-20H2,1-6H3,(H,42,43)(H,46,47);8-11,16-17,20-21,23-25,33,42,47H,7,12-15,18-19H2,1-5H3,(H,40,41)/b;;;17-16+.
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-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenyl]sulfonyldecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-(2-methylbutan-2-yl)phenoxy]tetradecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]decanoic acid?
[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-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenyl]sulfonyldecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-(2-methylbutan-2-yl)phenoxy]tetradecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]decanoic acid has a molecular weight of 3206.98 g/mol, XLogP of 37.22, 71 rotatable bonds, 12 hydrogen bond donors, and 39 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;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenyl]sulfonyldecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-(2-methylbutan-2-yl)phenoxy]tetradecanoic acid;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxy-4-methylphenoxy]decanoic acid is sourced from PubChem (CID 91086018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).