[2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)-5-(naphthalen-1-ylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C93H112N14O19S4 — CID 90982693

About [2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)-5-(naphthalen-1-ylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

[2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)-5-(naphthalen-1-ylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 90982693) has the molecular formula C93H112N14O19S4 and a molecular weight of 1858.27 g/mol. Its IUPAC name is [2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)-5-(naphthalen-1-ylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: [2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)-5-(naphthalen-1-ylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 90982693
• Molecular Formula: C93H112N14O19S4
• Molecular Weight: 1858.27 g/mol
• Exact Mass: 1856.71
• IUPAC Name: [2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)-5-(naphthalen-1-ylsulfonylamino)phenyl]-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(-c3cc(NS(=O)(=O)CCCCCCCCCCCC)cc(NS(=O)(=O)c4cccc5ccccc45)c3)[nH]n2c1OC(=O)N(CC=C)CC=C.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cc(NS(=O)Oc4cc(C)ccc4O)c(C)c(NS(=O)(=O)c4cc(C)ccc4O)c3)[nH]n2c1OC(=O)N1CCOCC1
• InChI: InChI=1S/C51H65N7O8S2.C42H47N7O11S2/c1-8-11-12-13-14-15-16-17-18-21-29-67(61,62)55-40-32-39(33-41(34-40)56-68(63,64)43-26-22-24-38-23-19-20-25-42(38)43)47-53-48-44(50(59)65-46-36(5)30-35(4)31-37(46)6)45(52-7)49(58(48)54-47)66-51(60)57(27-9-2)28-10-3;1-22-8-10-31(50)33(18-22)60-61(54)46-29-20-28(21-30(27(29)6)47-62(55,56)34-19-23(2)9-11-32(34)51)38-44-39-35(41(52)58-37-25(4)16-24(3)17-26(37)5)36(43-7)40(49(39)45-38)59-42(53)48-12-14-57-15-13-48/h9-10,19-20,22-26,32-37,46,55-56H,2-3,8,11-18,21,27-31H2,1,4-6H3,(H,53,54);8-11,18-21,24-26,37,46-47,50-51H,12-17H2,1-6H3,(H,44,45)
• InChIKey: FZRXEQOCMZJCOF-UHFFFAOYSA-N
• XLogP: 19.04
• TPSA: 413.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 35
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1858.27
LogP ≤ 5	19.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)-5-(naphthalen-1-ylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of [2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)-5-(naphthalen-1-ylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 90982693) is [2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)-5-(naphthalen-1-ylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for [2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)-5-(naphthalen-1-ylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for [2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)-5-(naphthalen-1-ylsulfonylamino)phenyl]-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(-c3cc(NS(=O)(=O)CCCCCCCCCCCC)cc(NS(=O)(=O)c4cccc5ccccc45)c3)[nH]n2c1OC(=O)N(CC=C)CC=C.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cc(NS(=O)Oc4cc(C)ccc4O)c(C)c(NS(=O)(=O)c4cc(C)ccc4O)c3)[nH]n2c1OC(=O)N1CCOCC1.

What is the InChIKey of [2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)-5-(naphthalen-1-ylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is FZRXEQOCMZJCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H65N7O8S2.C42H47N7O11S2/c1-8-11-12-13-14-15-16-17-18-21-29-67(61,62)55-40-32-39(33-41(34-40)56-68(63,64)43-26-22-24-38-23-19-20-25-42(38)43)47-53-48-44(50(59)65-46-36(5)30-35(4)31-37(46)6)45(52-7)49(58(48)54-47)66-51(60)57(27-9-2)28-10-3;1-22-8-10-31(50)33(18-22)60-61(54)46-29-20-28(21-30(27(29)6)47-62(55,56)34-19-23(2)9-11-32(34)51)38-44-39-35(41(52)58-37-25(4)16-24(3)17-26(37)5)36(43-7)40(49(39)45-38)59-42(53)48-12-14-57-15-13-48/h9-10,19-20,22-26,32-37,46,55-56H,2-3,8,11-18,21,27-31H2,1,4-6H3,(H,53,54);8-11,18-21,24-26,37,46-47,50-51H,12-17H2,1-6H3,(H,44,45).

What are the key properties of [2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)-5-(naphthalen-1-ylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

[2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)-5-(naphthalen-1-ylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 1858.27 g/mol, XLogP of 19.04, 35 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)-5-(naphthalen-1-ylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 90982693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).