2-[2-[[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]carbonylamino]phenoxy]decanoic acid;carbon monoxide;(2,6-dimethylcyclohexyl) 5-chloro-6-isocyano-2-[2-[[2-(octylsulfonylcarbamoyl)phenyl]carbamoyl]phenyl]-3H-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-methylanilino]-4-methylphenoxy]decanoic acid;(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C159H191ClN22O25S3 — CID 90864769

About 2-[2-[[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]carbonylamino]phenoxy]decanoic acid;carbon monoxide;(2,6-dimethylcyclohexyl) 5-chloro-6-isocyano-2-[2-[[2-(octylsulfonylcarbamoyl)phenyl]carbamoyl]phenyl]-3H-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-methylanilino]-4-methylphenoxy]decanoic acid;(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

2-[2-[[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]carbonylamino]phenoxy]decanoic acid;carbon monoxide;(2,6-dimethylcyclohexyl) 5-chloro-6-isocyano-2-[2-[[2-(octylsulfonylcarbamoyl)phenyl]carbamoyl]phenyl]-3H-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-methylanilino]-4-methylphenoxy]decanoic acid;(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 90864769) has the molecular formula C159H191ClN22O25S3 and a molecular weight of 2942.06 g/mol. Its IUPAC name is 2-[2-[[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]carbonylamino]phenoxy]decanoic acid;carbon monoxide;(2,6-dimethylcyclohexyl) 5-chloro-6-isocyano-2-[2-[[2-(octylsulfonylcarbamoyl)phenyl]carbamoyl]phenyl]-3H-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-methylanilino]-4-methylphenoxy]decanoic acid;(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: 2-[2-[[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]carbonylamino]phenoxy]decanoic acid;carbon monoxide;(2,6-dimethylcyclohexyl) 5-chloro-6-isocyano-2-[2-[[2-(octylsulfonylcarbamoyl)phenyl]carbamoyl]phenyl]-3H-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-methylanilino]-4-methylphenoxy]decanoic acid;(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 90864769
• Molecular Formula: C159H191ClN22O25S3
• Molecular Weight: 2942.06 g/mol
• Exact Mass: 2939.32
• IUPAC Name: 2-[2-[[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]carbonylamino]phenoxy]decanoic acid;carbon monoxide;(2,6-dimethylcyclohexyl) 5-chloro-6-isocyano-2-[2-[[2-(octylsulfonylcarbamoyl)phenyl]carbamoyl]phenyl]-3H-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-methylanilino]-4-methylphenoxy]decanoic acid;(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1c(C(=O)OC2C(C)CCCC2C)c2nc(-c3ccccc3C(=O)Nc3ccccc3C(=O)NS(=O)(=O)CCCCCCCC)[nH]n2c1Cl.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(C(C)(C)C)ccc4OC(=O)Nc4ccccc4OC(CCCCCCCC)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4C)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(Nc4cc(C)ccc4OC(CCCCCCCC)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.[C-]#[O+]
• InChI: InChI=1S/C50H62N6O9S.C40H51N5O5.C37H43ClN6O6S.C31H35N5O4S.CO/c1-10-11-12-13-14-15-20-41(47(57)58)62-39-19-17-16-18-36(39)52-49(60)63-40-24-23-35(50(6,7)8)28-42(40)65-66(61)55-37-27-34(22-21-31(37)3)45-53-46-43(38(51-9)29-56(46)54-45)48(59)64-44-32(4)25-30(2)26-33(44)5;1-8-9-10-11-12-13-14-34(39(46)47)49-33-18-15-24(2)21-31(33)42-30-22-29(17-16-26(30)4)37-43-38-35(32(41-7)23-45(38)44-37)40(48)50-36-27(5)19-25(3)20-28(36)6;1-5-6-7-8-9-14-22-51(48,49)43-36(46)27-20-12-13-21-28(27)40-35(45)26-19-11-10-18-25(26)33-41-34-29(30(39-4)32(38)44(34)42-33)37(47)50-31-23(2)16-15-17-24(31)3;1-17-8-9-20(4)26(14-17)40-41(38)35-24-15-23(11-10-19(24)3)29-33-30-27(25(32-7)16-36(30)34-29)31(37)39-28-21(5)12-18(2)13-22(28)6;1-2/h16-19,21-24,27-30,32-33,41,44,55H,10-15,20,25-26H2,1-8H3,(H,52,60)(H,53,54)(H,57,58);15-18,21-23,25,27-28,34,36,42H,8-14,19-20H2,1-6H3,(H,43,44)(H,46,47);10-13,18-21,23-24,31H,5-9,14-17,22H2,1-3H3,(H,40,45)(H,41,42)(H,43,46);8-11,14-16,18,21-22,28,35H,12-13H2,1-6H3,(H,33,34)
• InChIKey: CUFHEFIEIFPAIO-UHFFFAOYSA-N
• XLogP: 37.28
• TPSA: 587.32 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 55
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2942.06
LogP ≤ 5	37.28
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

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': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]carbonylamino]phenoxy]decanoic acid;carbon monoxide;(2,6-dimethylcyclohexyl) 5-chloro-6-isocyano-2-[2-[[2-(octylsulfonylcarbamoyl)phenyl]carbamoyl]phenyl]-3H-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-methylanilino]-4-methylphenoxy]decanoic acid;(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of 2-[2-[[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]carbonylamino]phenoxy]decanoic acid;carbon monoxide;(2,6-dimethylcyclohexyl) 5-chloro-6-isocyano-2-[2-[[2-(octylsulfonylcarbamoyl)phenyl]carbamoyl]phenyl]-3H-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-methylanilino]-4-methylphenoxy]decanoic acid;(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 90864769) is 2-[2-[[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]carbonylamino]phenoxy]decanoic acid;carbon monoxide;(2,6-dimethylcyclohexyl) 5-chloro-6-isocyano-2-[2-[[2-(octylsulfonylcarbamoyl)phenyl]carbamoyl]phenyl]-3H-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-methylanilino]-4-methylphenoxy]decanoic acid;(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for 2-[2-[[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]carbonylamino]phenoxy]decanoic acid;carbon monoxide;(2,6-dimethylcyclohexyl) 5-chloro-6-isocyano-2-[2-[[2-(octylsulfonylcarbamoyl)phenyl]carbamoyl]phenyl]-3H-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-methylanilino]-4-methylphenoxy]decanoic acid;(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for 2-[2-[[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]carbonylamino]phenoxy]decanoic acid;carbon monoxide;(2,6-dimethylcyclohexyl) 5-chloro-6-isocyano-2-[2-[[2-(octylsulfonylcarbamoyl)phenyl]carbamoyl]phenyl]-3H-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-methylanilino]-4-methylphenoxy]decanoic acid;(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CCCC2C)c2nc(-c3ccccc3C(=O)Nc3ccccc3C(=O)NS(=O)(=O)CCCCCCCC)[nH]n2c1Cl.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(C(C)(C)C)ccc4OC(=O)Nc4ccccc4OC(CCCCCCCC)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4C)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(Nc4cc(C)ccc4OC(CCCCCCCC)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.[C-]#[O+].

What is the InChIKey of 2-[2-[[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]carbonylamino]phenoxy]decanoic acid;carbon monoxide;(2,6-dimethylcyclohexyl) 5-chloro-6-isocyano-2-[2-[[2-(octylsulfonylcarbamoyl)phenyl]carbamoyl]phenyl]-3H-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-methylanilino]-4-methylphenoxy]decanoic acid;(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is CUFHEFIEIFPAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62N6O9S.C40H51N5O5.C37H43ClN6O6S.C31H35N5O4S.CO/c1-10-11-12-13-14-15-20-41(47(57)58)62-39-19-17-16-18-36(39)52-49(60)63-40-24-23-35(50(6,7)8)28-42(40)65-66(61)55-37-27-34(22-21-31(37)3)45-53-46-43(38(51-9)29-56(46)54-45)48(59)64-44-32(4)25-30(2)26-33(44)5;1-8-9-10-11-12-13-14-34(39(46)47)49-33-18-15-24(2)21-31(33)42-30-22-29(17-16-26(30)4)37-43-38-35(32(41-7)23-45(38)44-37)40(48)50-36-27(5)19-25(3)20-28(36)6;1-5-6-7-8-9-14-22-51(48,49)43-36(46)27-20-12-13-21-28(27)40-35(45)26-19-11-10-18-25(26)33-41-34-29(30(39-4)32(38)44(34)42-33)37(47)50-31-23(2)16-15-17-24(31)3;1-17-8-9-20(4)26(14-17)40-41(38)35-24-15-23(11-10-19(24)3)29-33-30-27(25(32-7)16-36(30)34-29)31(37)39-28-21(5)12-18(2)13-22(28)6;1-2/h16-19,21-24,27-30,32-33,41,44,55H,10-15,20,25-26H2,1-8H3,(H,52,60)(H,53,54)(H,57,58);15-18,21-23,25,27-28,34,36,42H,8-14,19-20H2,1-6H3,(H,43,44)(H,46,47);10-13,18-21,23-24,31H,5-9,14-17,22H2,1-3H3,(H,40,45)(H,41,42)(H,43,46);8-11,14-16,18,21-22,28,35H,12-13H2,1-6H3,(H,33,34);.

What are the key properties of 2-[2-[[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]carbonylamino]phenoxy]decanoic acid;carbon monoxide;(2,6-dimethylcyclohexyl) 5-chloro-6-isocyano-2-[2-[[2-(octylsulfonylcarbamoyl)phenyl]carbamoyl]phenyl]-3H-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-methylanilino]-4-methylphenoxy]decanoic acid;(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

2-[2-[[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]carbonylamino]phenoxy]decanoic acid;carbon monoxide;(2,6-dimethylcyclohexyl) 5-chloro-6-isocyano-2-[2-[[2-(octylsulfonylcarbamoyl)phenyl]carbamoyl]phenyl]-3H-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-methylanilino]-4-methylphenoxy]decanoic acid;(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 2942.06 g/mol, XLogP of 37.28, 55 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]carbonylamino]phenoxy]decanoic acid;carbon monoxide;(2,6-dimethylcyclohexyl) 5-chloro-6-isocyano-2-[2-[[2-(octylsulfonylcarbamoyl)phenyl]carbamoyl]phenyl]-3H-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-methylanilino]-4-methylphenoxy]decanoic acid;(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 90864769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).