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

C123H148Cl2N18O20S2 — CID 90939544

About 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

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 (PubChem CID 90939544) has the molecular formula C123H148Cl2N18O20S2 and a molecular weight of 2333.68 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 90939544
• Molecular Formula: C123H148Cl2N18O20S2
• Molecular Weight: 2333.68 g/mol
• Exact Mass: 2330.99
• IUPAC Name: 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
• SMILES: [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(N4CCN(C(=C)C5CCCCC5C(=O)O)CC4)c(NS(=O)Oc4cc(C)ccc4C)c3)[nH]n2c1OC(=O)c1c(Cl)cccc1Cl.[C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCC(C(=O)OCC)CC4)c(C)c3)nc2c1C(=O)OC1(C)C(C)(C)CC(C)CC1(C)C.[C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCOCC4)c(NS(=O)Oc4cc(C)ccc4OCCCC(=O)OCC)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
• InChI: InChI=1S/C50H55Cl2N7O8S.C39H48N6O8S.C34H45N5O4/c1-27-15-16-29(3)40(25-27)67-68(64)56-38-26-33(17-18-39(38)58-21-19-57(20-22-58)32(6)34-11-8-9-12-35(34)48(60)61)45-54-46-42(50(63)65-44-30(4)23-28(2)24-31(44)5)43(53-7)47(59(46)55-45)66-49(62)41-36(51)13-10-14-37(41)52;1-7-50-34(46)9-8-16-51-32-13-10-24(2)21-33(32)53-54(48)43-29-22-28(11-12-31(29)44-14-17-49-18-15-44)37-41-38-35(30(40-6)23-45(38)42-37)39(47)52-36-26(4)19-25(3)20-27(36)5;1-10-42-30(40)23-13-15-38(16-14-23)26-12-11-24(17-22(26)3)28-36-29-27(25(35-9)20-39(29)37-28)31(41)43-34(8)32(4,5)18-21(2)19-33(34,6)7/h10,13-18,25-26,28,30-31,34-35,44,56H,6,8-9,11-12,19-24H2,1-5H3,(H,54,55)(H,60,61);10-13,21-23,25-27,36,43H,7-9,14-20H2,1-5H3,(H,41,42);11-12,17,20-21,23H,10,13-16,18-19H2,1-8H3,(H,36,37)
• InChIKey: WRWJKXYJNNWXRS-UHFFFAOYSA-N
• XLogP: 25.26
• TPSA: 415.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 33
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2333.68
LogP ≤ 5	25.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(N4CCN(C(=C)C5CCCCC5C(=O)O)CC4)c(NS(=O)Oc4cc(C)ccc4C)c3)[nH]n2c1OC(=O)c1c(Cl)cccc1Cl.[C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCC(C(=O)OCC)CC4)c(C)c3)nc2c1C(=O)OC1(C)C(C)(C)CC(C)CC1(C)C.[C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCOCC4)c(NS(=O)Oc4cc(C)ccc4OCCCC(=O)OCC)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.

What is the InChIKey of 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?

The InChIKey is WRWJKXYJNNWXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55Cl2N7O8S.C39H48N6O8S.C34H45N5O4/c1-27-15-16-29(3)40(25-27)67-68(64)56-38-26-33(17-18-39(38)58-21-19-57(20-22-58)32(6)34-11-8-9-12-35(34)48(60)61)45-54-46-42(50(63)65-44-30(4)23-28(2)24-31(44)5)43(53-7)47(59(46)55-45)66-49(62)41-36(51)13-10-14-37(41)52;1-7-50-34(46)9-8-16-51-32-13-10-24(2)21-33(32)53-54(48)43-29-22-28(11-12-31(29)44-14-17-49-18-15-44)37-41-38-35(30(40-6)23-45(38)42-37)39(47)52-36-26(4)19-25(3)20-27(36)5;1-10-42-30(40)23-13-15-38(16-14-23)26-12-11-24(17-22(26)3)28-36-29-27(25(35-9)20-39(29)37-28)31(41)43-34(8)32(4,5)18-21(2)19-33(34,6)7/h10,13-18,25-26,28,30-31,34-35,44,56H,6,8-9,11-12,19-24H2,1-5H3,(H,54,55)(H,60,61);10-13,21-23,25-27,36,43H,7-9,14-20H2,1-5H3,(H,41,42);11-12,17,20-21,23H,10,13-16,18-19H2,1-8H3,(H,36,37).

What are the key properties of 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?

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 has a molecular weight of 2333.68 g/mol, XLogP of 25.26, 33 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 90939544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).