3-[4-tert-butyl-2-[5-[5-chloro-7-(4-cyclohexyl-2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]butanoic acid;2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid;(2,4,6-trimethylcyclohexyl) 2-[3-[[2-(1-acetamido-1-oxopropan-2-yl)oxy-5-tert-butylphenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[(2-methylphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C144H167ClN22O28S4 — CID 90786012

About 3-[4-tert-butyl-2-[5-[5-chloro-7-(4-cyclohexyl-2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]butanoic acid;2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid;(2,4,6-trimethylcyclohexyl) 2-[3-[[2-(1-acetamido-1-oxopropan-2-yl)oxy-5-tert-butylphenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[(2-methylphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

3-[4-tert-butyl-2-[5-[5-chloro-7-(4-cyclohexyl-2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]butanoic acid;2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid;(2,4,6-trimethylcyclohexyl) 2-[3-[[2-(1-acetamido-1-oxopropan-2-yl)oxy-5-tert-butylphenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[(2-methylphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 90786012) has the molecular formula C144H167ClN22O28S4 and a molecular weight of 2817.77 g/mol. Its IUPAC name is 3-[4-tert-butyl-2-[5-[5-chloro-7-(4-cyclohexyl-2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]butanoic acid;2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid;(2,4,6-trimethylcyclohexyl) 2-[3-[[2-(1-acetamido-1-oxopropan-2-yl)oxy-5-tert-butylphenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[(2-methylphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: 3-[4-tert-butyl-2-[5-[5-chloro-7-(4-cyclohexyl-2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]butanoic acid;2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid;(2,4,6-trimethylcyclohexyl) 2-[3-[[2-(1-acetamido-1-oxopropan-2-yl)oxy-5-tert-butylphenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[(2-methylphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 90786012
• Molecular Formula: C144H167ClN22O28S4
• Molecular Weight: 2817.77 g/mol
• Exact Mass: 2815.09
• IUPAC Name: 3-[4-tert-butyl-2-[5-[5-chloro-7-(4-cyclohexyl-2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]butanoic acid;2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid;(2,4,6-trimethylcyclohexyl) 2-[3-[[2-(1-acetamido-1-oxopropan-2-yl)oxy-5-tert-butylphenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[(2-methylphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(S(=O)(=O)Nc4cccc(C)c4C(=O)O)cc3)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C3CCCCC3)CC2C)c2nc(-c3ccc(C)c(NS(=O)Oc4cc(C(C)(C)C)ccc4OC(C)CC(=O)O)c3)[nH]n2c1Cl.[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(NS(=O)Oc4cc(C(C)(C)C)ccc4OC(C)C(=O)NC(C)=O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.[C-]#[N+]c1cn2[nH]c(-c3cccc(NS(=O)Oc4ccccc4C)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
• InChI: InChI=1S/C42H52ClN5O7S.C38H46N6O8S.C35H38N6O9S.C29H31N5O4S/c1-23-14-15-28(21-31(23)47-56(52)55-33-22-30(42(5,6)7)16-17-32(33)53-26(4)20-34(49)50)39-45-40-35(36(44-8)38(43)48(40)46-39)41(51)54-37-24(2)18-29(19-25(37)3)27-12-10-9-11-13-27;1-20-15-21(2)33(22(3)16-20)51-37(47)32-28(39-9)19-44-35(32)41-34(42-44)25-11-13-29(49-10)27(17-25)43-53(48)52-31-18-26(38(6,7)8)12-14-30(31)50-23(4)36(46)40-24(5)45;1-19-17-21(3)29(22(4)18-19)49-34(44)27-28(36-5)32(50-35(45)40-13-15-48-16-14-40)41-31(27)37-30(38-41)23-9-11-24(12-10-23)51(46,47)39-25-8-6-7-20(2)26(25)33(42)43;1-17-13-19(3)26(20(4)14-17)37-29(35)25-23(30-5)16-34-28(25)31-27(32-34)21-10-8-11-22(15-21)33-39(36)38-24-12-7-6-9-18(24)2/h14-17,21-22,24-27,29,37,47H,9-13,18-20H2,1-7H3,(H,45,46)(H,49,50);11-14,17-23,33,43H,15-16H2,1-8,10H3,(H,41,42)(H,40,45,46);6-12,19,21-22,29,39H,13-18H2,1-4H3,(H,37,38)(H,42,43);6-12,15-17,19-20,26,33H,13-14H2,1-4H3,(H,31,32)
• InChIKey: JMHWOJSSWXFPTC-UHFFFAOYSA-N
• XLogP: 29.38
• TPSA: 603.39 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 34
• Rotatable Bonds: 38
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2817.77
LogP ≤ 5	29.38
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-tert-butyl-2-[5-[5-chloro-7-(4-cyclohexyl-2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]butanoic acid;2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid;(2,4,6-trimethylcyclohexyl) 2-[3-[[2-(1-acetamido-1-oxopropan-2-yl)oxy-5-tert-butylphenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[(2-methylphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of 3-[4-tert-butyl-2-[5-[5-chloro-7-(4-cyclohexyl-2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]butanoic acid;2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid;(2,4,6-trimethylcyclohexyl) 2-[3-[[2-(1-acetamido-1-oxopropan-2-yl)oxy-5-tert-butylphenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[(2-methylphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 90786012) is 3-[4-tert-butyl-2-[5-[5-chloro-7-(4-cyclohexyl-2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]butanoic acid;2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid;(2,4,6-trimethylcyclohexyl) 2-[3-[[2-(1-acetamido-1-oxopropan-2-yl)oxy-5-tert-butylphenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[(2-methylphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for 3-[4-tert-butyl-2-[5-[5-chloro-7-(4-cyclohexyl-2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]butanoic acid;2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid;(2,4,6-trimethylcyclohexyl) 2-[3-[[2-(1-acetamido-1-oxopropan-2-yl)oxy-5-tert-butylphenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[(2-methylphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for 3-[4-tert-butyl-2-[5-[5-chloro-7-(4-cyclohexyl-2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]butanoic acid;2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid;(2,4,6-trimethylcyclohexyl) 2-[3-[[2-(1-acetamido-1-oxopropan-2-yl)oxy-5-tert-butylphenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[(2-methylphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(S(=O)(=O)Nc4cccc(C)c4C(=O)O)cc3)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C3CCCCC3)CC2C)c2nc(-c3ccc(C)c(NS(=O)Oc4cc(C(C)(C)C)ccc4OC(C)CC(=O)O)c3)[nH]n2c1Cl.[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(NS(=O)Oc4cc(C(C)(C)C)ccc4OC(C)C(=O)NC(C)=O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.[C-]#[N+]c1cn2[nH]c(-c3cccc(NS(=O)Oc4ccccc4C)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.

What is the InChIKey of 3-[4-tert-butyl-2-[5-[5-chloro-7-(4-cyclohexyl-2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]butanoic acid;2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid;(2,4,6-trimethylcyclohexyl) 2-[3-[[2-(1-acetamido-1-oxopropan-2-yl)oxy-5-tert-butylphenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[(2-methylphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is JMHWOJSSWXFPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52ClN5O7S.C38H46N6O8S.C35H38N6O9S.C29H31N5O4S/c1-23-14-15-28(21-31(23)47-56(52)55-33-22-30(42(5,6)7)16-17-32(33)53-26(4)20-34(49)50)39-45-40-35(36(44-8)38(43)48(40)46-39)41(51)54-37-24(2)18-29(19-25(37)3)27-12-10-9-11-13-27;1-20-15-21(2)33(22(3)16-20)51-37(47)32-28(39-9)19-44-35(32)41-34(42-44)25-11-13-29(49-10)27(17-25)43-53(48)52-31-18-26(38(6,7)8)12-14-30(31)50-23(4)36(46)40-24(5)45;1-19-17-21(3)29(22(4)18-19)49-34(44)27-28(36-5)32(50-35(45)40-13-15-48-16-14-40)41-31(27)37-30(38-41)23-9-11-24(12-10-23)51(46,47)39-25-8-6-7-20(2)26(25)33(42)43;1-17-13-19(3)26(20(4)14-17)37-29(35)25-23(30-5)16-34-28(25)31-27(32-34)21-10-8-11-22(15-21)33-39(36)38-24-12-7-6-9-18(24)2/h14-17,21-22,24-27,29,37,47H,9-13,18-20H2,1-7H3,(H,45,46)(H,49,50);11-14,17-23,33,43H,15-16H2,1-8,10H3,(H,41,42)(H,40,45,46);6-12,19,21-22,29,39H,13-18H2,1-4H3,(H,37,38)(H,42,43);6-12,15-17,19-20,26,33H,13-14H2,1-4H3,(H,31,32).

What are the key properties of 3-[4-tert-butyl-2-[5-[5-chloro-7-(4-cyclohexyl-2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]butanoic acid;2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid;(2,4,6-trimethylcyclohexyl) 2-[3-[[2-(1-acetamido-1-oxopropan-2-yl)oxy-5-tert-butylphenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[(2-methylphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

3-[4-tert-butyl-2-[5-[5-chloro-7-(4-cyclohexyl-2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]butanoic acid;2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid;(2,4,6-trimethylcyclohexyl) 2-[3-[[2-(1-acetamido-1-oxopropan-2-yl)oxy-5-tert-butylphenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[(2-methylphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 2817.77 g/mol, XLogP of 29.38, 38 rotatable bonds, 11 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-tert-butyl-2-[5-[5-chloro-7-(4-cyclohexyl-2,6-dimethylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]butanoic acid;2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid;(2,4,6-trimethylcyclohexyl) 2-[3-[[2-(1-acetamido-1-oxopropan-2-yl)oxy-5-tert-butylphenoxy]sulfinylamino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[(2-methylphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 90786012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).