[2-[3-[[2-(2-hydroxyethoxy)-5-methylphenyl]methyl]-5-[[2-(2-hydroxyethoxy)-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

C47H56N6O11S — CID 58805929

About [2-[3-[[2-(2-hydroxyethoxy)-5-methylphenyl]methyl]-5-[[2-(2-hydroxyethoxy)-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-[3-[[2-(2-hydroxyethoxy)-5-methylphenyl]methyl]-5-[[2-(2-hydroxyethoxy)-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 (PubChem CID 58805929) has the molecular formula C47H56N6O11S and a molecular weight of 913.06 g/mol. Its IUPAC name is [2-[3-[[2-(2-hydroxyethoxy)-5-methylphenyl]methyl]-5-[[2-(2-hydroxyethoxy)-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.

Molecular Properties

• Compound Name: [2-[3-[[2-(2-hydroxyethoxy)-5-methylphenyl]methyl]-5-[[2-(2-hydroxyethoxy)-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
• PubChem CID: 58805929
• Molecular Formula: C47H56N6O11S
• Molecular Weight: 913.06 g/mol
• Exact Mass: 912.37
• IUPAC Name: [2-[3-[[2-(2-hydroxyethoxy)-5-methylphenyl]methyl]-5-[[2-(2-hydroxyethoxy)-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
• SMILES: [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cc(Cc4cc(C)ccc4OCCO)c(C)c(NS(=O)(=O)c4cc(C)ccc4OCCO)c3)[nH]n2c1OC(=O)N1CCOCC1
• InChI: InChI=1S/C47H56N6O11S/c1-27-8-10-37(61-18-14-54)34(22-27)24-33-25-35(26-36(32(33)6)51-65(58,59)39-23-28(2)9-11-38(39)62-19-15-55)43-49-44-40(46(56)63-42-30(4)20-29(3)21-31(42)5)41(48-7)45(53(44)50-43)64-47(57)52-12-16-60-17-13-52/h8-11,22-23,25-26,29-31,42,51,54-55H,12-21,24H2,1-6H3,(H,49,50)
• InChIKey: RZCQFRGRTWHPMM-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 207.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.06
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-[[2-(2-hydroxyethoxy)-5-methylphenyl]methyl]-5-[[2-(2-hydroxyethoxy)-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?

The IUPAC name of [2-[3-[[2-(2-hydroxyethoxy)-5-methylphenyl]methyl]-5-[[2-(2-hydroxyethoxy)-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 (CID 58805929) is [2-[3-[[2-(2-hydroxyethoxy)-5-methylphenyl]methyl]-5-[[2-(2-hydroxyethoxy)-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.

What is the SMILES notation for [2-[3-[[2-(2-hydroxyethoxy)-5-methylphenyl]methyl]-5-[[2-(2-hydroxyethoxy)-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?

The canonical SMILES for [2-[3-[[2-(2-hydroxyethoxy)-5-methylphenyl]methyl]-5-[[2-(2-hydroxyethoxy)-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 is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cc(Cc4cc(C)ccc4OCCO)c(C)c(NS(=O)(=O)c4cc(C)ccc4OCCO)c3)[nH]n2c1OC(=O)N1CCOCC1.

What is the InChIKey of [2-[3-[[2-(2-hydroxyethoxy)-5-methylphenyl]methyl]-5-[[2-(2-hydroxyethoxy)-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?

The InChIKey is RZCQFRGRTWHPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56N6O11S/c1-27-8-10-37(61-18-14-54)34(22-27)24-33-25-35(26-36(32(33)6)51-65(58,59)39-23-28(2)9-11-38(39)62-19-15-55)43-49-44-40(46(56)63-42-30(4)20-29(3)21-31(42)5)41(48-7)45(53(44)50-43)64-47(57)52-12-16-60-17-13-52/h8-11,22-23,25-26,29-31,42,51,54-55H,12-21,24H2,1-6H3,(H,49,50).

What are the key properties of [2-[3-[[2-(2-hydroxyethoxy)-5-methylphenyl]methyl]-5-[[2-(2-hydroxyethoxy)-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-[3-[[2-(2-hydroxyethoxy)-5-methylphenyl]methyl]-5-[[2-(2-hydroxyethoxy)-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 has a molecular weight of 913.06 g/mol, XLogP of 7.00, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[[2-(2-hydroxyethoxy)-5-methylphenyl]methyl]-5-[[2-(2-hydroxyethoxy)-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 is sourced from PubChem (CID 58805929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).