(2,6-dimethylcyclohexyl) 2-[3-[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]anilino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[[2-[5-[7-(2,5-dimethylcyclopentyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]phenyl]methyl]benzoic acid;tris(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[2-methoxy-5-(2-methylanilino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C100H108N16O20S4 — CID 54414658

About (2,6-dimethylcyclohexyl) 2-[3-[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]anilino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[[2-[5-[7-(2,5-dimethylcyclopentyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]phenyl]methyl]benzoic acid;tris(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[2-methoxy-5-(2-methylanilino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,6-dimethylcyclohexyl) 2-[3-[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]anilino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[[2-[5-[7-(2,5-dimethylcyclopentyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]phenyl]methyl]benzoic acid;tris(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[2-methoxy-5-(2-methylanilino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 54414658) has the molecular formula C100H108N16O20S4 and a molecular weight of 1982.32 g/mol. Its IUPAC name is (2,6-dimethylcyclohexyl) 2-[3-[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]anilino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[[2-[5-[7-(2,5-dimethylcyclopentyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]phenyl]methyl]benzoic acid;tris(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[2-methoxy-5-(2-methylanilino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (2,6-dimethylcyclohexyl) 2-[3-[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]anilino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[[2-[5-[7-(2,5-dimethylcyclopentyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]phenyl]methyl]benzoic acid;tris(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[2-methoxy-5-(2-methylanilino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 54414658
• Molecular Formula: C100H108N16O20S4
• Molecular Weight: 1982.32 g/mol
• Exact Mass: 1980.68
• IUPAC Name: (2,6-dimethylcyclohexyl) 2-[3-[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]anilino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[[2-[5-[7-(2,5-dimethylcyclopentyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]phenyl]methyl]benzoic acid;tris(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[2-methoxy-5-(2-methylanilino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: O=S=O.O=S=O.O=S=O.[C-]#[N+]c1cn2[nH]c(-c3cc(Nc4ccccc4C)ccc3OC)nc2c1C(=O)OC1C(C)CC(C)CC1C.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(Nc4ccccc4Cc4ccccc4C(=O)O)c3)nc2c1C(=O)OC1C(C)CCC1C.[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(Nc4cc(C(C)(C)C)ccc4OCC(=O)NS(C)(=O)=O)c3)nc2c1C(=O)OC1C(C)CCCC1C
• InChI: InChI=1S/C35H42N6O7S.C35H33N5O4.C30H33N5O3.3O2S/c1-20-10-9-11-21(2)31(20)48-34(43)30-26(36-6)18-41-33(30)38-32(39-41)22-12-14-27(46-7)24(16-22)37-25-17-23(35(3,4)5)13-15-28(25)47-19-29(42)40-49(8,44)45;1-20-15-16-25(18-28(20)37-27-12-8-6-10-24(27)17-23-9-5-7-11-26(23)34(41)42)32-38-33-30(29(36-4)19-40(33)39-32)35(43)44-31-21(2)13-14-22(31)3;1-17-13-19(3)27(20(4)14-17)38-30(36)26-24(31-5)16-35-29(26)33-28(34-35)22-15-21(11-12-25(22)37-6)32-23-10-8-7-9-18(23)2;3*1-3-2/h12-18,20-21,31,37H,9-11,19H2,1-5,7-8H3,(H,38,39)(H,40,42);5-12,15-16,18-19,21-22,31,37H,13-14,17H2,1-3H3,(H,38,39)(H,41,42);7-12,15-17,19-20,27,32H,13-14H2,1-4,6H3,(H,33,34)
• InChIKey: VWOKOSSGQYPTPP-UHFFFAOYSA-N
• XLogP: 19.34
• TPSA: 457.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1982.32
LogP ≤ 5	19.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

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 (2,6-dimethylcyclohexyl) 2-[3-[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]anilino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[[2-[5-[7-(2,5-dimethylcyclopentyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]phenyl]methyl]benzoic acid;tris(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[2-methoxy-5-(2-methylanilino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of (2,6-dimethylcyclohexyl) 2-[3-[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]anilino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[[2-[5-[7-(2,5-dimethylcyclopentyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]phenyl]methyl]benzoic acid;tris(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[2-methoxy-5-(2-methylanilino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 54414658) is (2,6-dimethylcyclohexyl) 2-[3-[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]anilino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[[2-[5-[7-(2,5-dimethylcyclopentyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]phenyl]methyl]benzoic acid;tris(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[2-methoxy-5-(2-methylanilino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for (2,6-dimethylcyclohexyl) 2-[3-[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]anilino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[[2-[5-[7-(2,5-dimethylcyclopentyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]phenyl]methyl]benzoic acid;tris(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[2-methoxy-5-(2-methylanilino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for (2,6-dimethylcyclohexyl) 2-[3-[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]anilino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[[2-[5-[7-(2,5-dimethylcyclopentyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]phenyl]methyl]benzoic acid;tris(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[2-methoxy-5-(2-methylanilino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is O=S=O.O=S=O.O=S=O.[C-]#[N+]c1cn2[nH]c(-c3cc(Nc4ccccc4C)ccc3OC)nc2c1C(=O)OC1C(C)CC(C)CC1C.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(Nc4ccccc4Cc4ccccc4C(=O)O)c3)nc2c1C(=O)OC1C(C)CCC1C.[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(Nc4cc(C(C)(C)C)ccc4OCC(=O)NS(C)(=O)=O)c3)nc2c1C(=O)OC1C(C)CCCC1C.

What is the InChIKey of (2,6-dimethylcyclohexyl) 2-[3-[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]anilino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[[2-[5-[7-(2,5-dimethylcyclopentyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]phenyl]methyl]benzoic acid;tris(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[2-methoxy-5-(2-methylanilino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is VWOKOSSGQYPTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O7S.C35H33N5O4.C30H33N5O3.3O2S/c1-20-10-9-11-21(2)31(20)48-34(43)30-26(36-6)18-41-33(30)38-32(39-41)22-12-14-27(46-7)24(16-22)37-25-17-23(35(3,4)5)13-15-28(25)47-19-29(42)40-49(8,44)45;1-20-15-16-25(18-28(20)37-27-12-8-6-10-24(27)17-23-9-5-7-11-26(23)34(41)42)32-38-33-30(29(36-4)19-40(33)39-32)35(43)44-31-21(2)13-14-22(31)3;1-17-13-19(3)27(20(4)14-17)38-30(36)26-24(31-5)16-35-29(26)33-28(34-35)22-15-21(11-12-25(22)37-6)32-23-10-8-7-9-18(23)2;3*1-3-2/h12-18,20-21,31,37H,9-11,19H2,1-5,7-8H3,(H,38,39)(H,40,42);5-12,15-16,18-19,21-22,31,37H,13-14,17H2,1-3H3,(H,38,39)(H,41,42);7-12,15-17,19-20,27,32H,13-14H2,1-4,6H3,(H,33,34);;;.

What are the key properties of (2,6-dimethylcyclohexyl) 2-[3-[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]anilino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[[2-[5-[7-(2,5-dimethylcyclopentyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]phenyl]methyl]benzoic acid;tris(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[2-methoxy-5-(2-methylanilino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

(2,6-dimethylcyclohexyl) 2-[3-[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]anilino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[[2-[5-[7-(2,5-dimethylcyclopentyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]phenyl]methyl]benzoic acid;tris(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[2-methoxy-5-(2-methylanilino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 1982.32 g/mol, XLogP of 19.34, 24 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethylcyclohexyl) 2-[3-[5-tert-butyl-2-[2-(methanesulfonamido)-2-oxoethoxy]anilino]-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[[2-[5-[7-(2,5-dimethylcyclopentyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]phenyl]methyl]benzoic acid;tris(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[2-methoxy-5-(2-methylanilino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 54414658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).