2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]-2-methylpropanoic acid;bis(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C76H90F3N11O16S2 — CID 91075388

About 2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]-2-methylpropanoic acid;bis(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]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-methoxyanilino]-4-methylphenoxy]-2-methylpropanoic acid;bis(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 91075388) has the molecular formula C76H90F3N11O16S2 and a molecular weight of 1534.74 g/mol. Its IUPAC name is 2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]-2-methylpropanoic acid;bis(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: 2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]-2-methylpropanoic acid;bis(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 91075388
• Molecular Formula: C76H90F3N11O16S2
• Molecular Weight: 1534.74 g/mol
• Exact Mass: 1533.60
• IUPAC Name: 2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]-2-methylpropanoic acid;bis(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: O=S=O.O=S=O.[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(Nc4cc(C)ccc4OC(C)(C)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(Nc4cc(C)ccc4OC(CCCCCC)CCC(=O)NC(=O)C(F)(F)F)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
• InChI: InChI=1S/C42H51F3N6O6.C34H39N5O6.2O2S/c1-8-9-10-11-12-29(15-18-35(52)48-41(54)42(43,44)45)56-34-16-13-24(2)21-30(34)47-31-22-28(14-17-33(31)55-7)38-49-39-36(32(46-6)23-51(39)50-38)40(53)57-37-26(4)19-25(3)20-27(37)5;1-18-9-11-27(45-34(5,6)33(41)42)23(15-18)36-24-16-22(10-12-26(24)43-8)30-37-31-28(25(35-7)17-39(31)38-30)32(40)44-29-20(3)13-19(2)14-21(29)4;2*1-3-2/h13-14,16-17,21-23,25-27,29,37,47H,8-12,15,18-20H2,1-5,7H3,(H,49,50)(H,48,52,54);9-12,15-17,19-21,29,36H,13-14H2,1-6,8H3,(H,37,38)(H,41,42)
• InChIKey: JAJPEZKVYLKIOJ-UHFFFAOYSA-N
• XLogP: 15.94
• TPSA: 340.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1534.74
LogP ≤ 5	15.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]-2-methylpropanoic acid;bis(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of 2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]-2-methylpropanoic acid;bis(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 91075388) is 2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]-2-methylpropanoic acid;bis(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for 2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]-2-methylpropanoic acid;bis(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for 2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]-2-methylpropanoic acid;bis(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is O=S=O.O=S=O.[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(Nc4cc(C)ccc4OC(C)(C)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(Nc4cc(C)ccc4OC(CCCCCC)CCC(=O)NC(=O)C(F)(F)F)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.

What is the InChIKey of 2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]-2-methylpropanoic acid;bis(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is JAJPEZKVYLKIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51F3N6O6.C34H39N5O6.2O2S/c1-8-9-10-11-12-29(15-18-35(52)48-41(54)42(43,44)45)56-34-16-13-24(2)21-30(34)47-31-22-28(14-17-33(31)55-7)38-49-39-36(32(46-6)23-51(39)50-38)40(53)57-37-26(4)19-25(3)20-27(37)5;1-18-9-11-27(45-34(5,6)33(41)42)23(15-18)36-24-16-22(10-12-26(24)43-8)30-37-31-28(25(35-7)17-39(31)38-30)32(40)44-29-20(3)13-19(2)14-21(29)4;2*1-3-2/h13-14,16-17,21-23,25-27,29,37,47H,8-12,15,18-20H2,1-5,7H3,(H,49,50)(H,48,52,54);9-12,15-17,19-21,29,36H,13-14H2,1-6,8H3,(H,37,38)(H,41,42);;.

What are the key properties of 2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]-2-methylpropanoic acid;bis(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]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-methoxyanilino]-4-methylphenoxy]-2-methylpropanoic acid;bis(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 1534.74 g/mol, XLogP of 15.94, 25 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]-2-methylpropanoic acid;bis(sulfur dioxide);(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 91075388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).