[6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

C43H54N8O12S2 — CID 21340172

About [6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

[6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 21340172) has the molecular formula C43H54N8O12S2 and a molecular weight of 939.08 g/mol. Its IUPAC name is [6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
• PubChem CID: 21340172
• Molecular Formula: C43H54N8O12S2
• Molecular Weight: 939.08 g/mol
• Exact Mass: 938.33
• IUPAC Name: [6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-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(-c3ccc(N4CCOCC4)c(NS(=O)Oc4cc(C)ccc4OCCCC(=O)NS(C)(=O)=O)c3)[nH]n2c1OC(=O)N1CCOCC1
• InChI: InChI=1S/C43H54N8O12S2/c1-26-9-12-33(60-17-7-8-35(52)48-65(6,56)57)34(24-26)63-64(55)47-31-25-30(10-11-32(31)49-13-18-58-19-14-49)39-45-40-36(42(53)61-38-28(3)22-27(2)23-29(38)4)37(44-5)41(51(40)46-39)62-43(54)50-15-20-59-21-16-50/h9-12,24-25,27-29,38,47H,7-8,13-23H2,1-4,6H3,(H,45,46)(H,48,52)
• InChIKey: ANCOVJXUAVBFDB-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 225.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.08
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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 [6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The IUPAC name of [6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 21340172) is [6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-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 [6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The canonical SMILES for [6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-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(-c3ccc(N4CCOCC4)c(NS(=O)Oc4cc(C)ccc4OCCCC(=O)NS(C)(=O)=O)c3)[nH]n2c1OC(=O)N1CCOCC1.

What is the InChIKey of [6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

The InChIKey is ANCOVJXUAVBFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54N8O12S2/c1-26-9-12-33(60-17-7-8-35(52)48-65(6,56)57)34(24-26)63-64(55)47-31-25-30(10-11-32(31)49-13-18-58-19-14-49)39-45-40-36(42(53)61-38-28(3)22-27(2)23-29(38)4)37(44-5)41(51(40)46-39)62-43(54)50-15-20-59-21-16-50/h9-12,24-25,27-29,38,47H,7-8,13-23H2,1-4,6H3,(H,45,46)(H,48,52).

What are the key properties of [6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?

[6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-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 939.08 g/mol, XLogP of 5.39, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-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 21340172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).