(2,4,6-trimethylcyclohexyl) 2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C44H57N7O9S — CID 21340133

About (2,4,6-trimethylcyclohexyl) 2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 21340133) has the molecular formula C44H57N7O9S and a molecular weight of 860.05 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (2,4,6-trimethylcyclohexyl) 2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 21340133
• Molecular Formula: C44H57N7O9S
• Molecular Weight: 860.05 g/mol
• Exact Mass: 859.39
• IUPAC Name: (2,4,6-trimethylcyclohexyl) 2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCN(C(=O)OCC(C)C)CC4)c(NS(=O)Oc4cc(C)ccc4OCCCC(=O)OCC)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
• InChI: InChI=1S/C44H57N7O9S/c1-9-56-38(52)11-10-20-57-36-15-12-28(4)23-37(36)60-61(55)48-33-24-32(13-14-35(33)49-16-18-50(19-17-49)44(54)58-26-27(2)3)41-46-42-39(34(45-8)25-51(42)47-41)43(53)59-40-30(6)21-29(5)22-31(40)7/h12-15,23-25,27,29-31,40,48H,9-11,16-22,26H2,1-7H3,(H,46,47)
• InChIKey: SXOHNQWZPMKFBE-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 170.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.05
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 (2,4,6-trimethylcyclohexyl) 2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 21340133) is (2,4,6-trimethylcyclohexyl) 2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCN(C(=O)OCC(C)C)CC4)c(NS(=O)Oc4cc(C)ccc4OCCCC(=O)OCC)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.

What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is SXOHNQWZPMKFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57N7O9S/c1-9-56-38(52)11-10-20-57-36-15-12-28(4)23-37(36)60-61(55)48-33-24-32(13-14-35(33)49-16-18-50(19-17-49)44(54)58-26-27(2)3)41-46-42-39(34(45-8)25-51(42)47-41)43(53)59-40-30(6)21-29(5)22-31(40)7/h12-15,23-25,27,29-31,40,48H,9-11,16-22,26H2,1-7H3,(H,46,47).

What are the key properties of (2,4,6-trimethylcyclohexyl) 2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

(2,4,6-trimethylcyclohexyl) 2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 860.05 g/mol, XLogP of 8.12, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trimethylcyclohexyl) 2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 21340133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).