[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[4-(2-hydroxyethoxy)-3-(phenylcarbamoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate

C44H57N7O8 — CID 20603058

About [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[4-(2-hydroxyethoxy)-3-(phenylcarbamoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate

[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[4-(2-hydroxyethoxy)-3-(phenylcarbamoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate (PubChem CID 20603058) has the molecular formula C44H57N7O8 and a molecular weight of 811.98 g/mol. Its IUPAC name is [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[4-(2-hydroxyethoxy)-3-(phenylcarbamoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate.

Molecular Properties

• Compound Name: [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[4-(2-hydroxyethoxy)-3-(phenylcarbamoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate
• PubChem CID: 20603058
• Molecular Formula: C44H57N7O8
• Molecular Weight: 811.98 g/mol
• Exact Mass: 811.43
• IUPAC Name: [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[4-(2-hydroxyethoxy)-3-(phenylcarbamoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate
• SMILES: [C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(OCCO)c(NC(=O)Nc4ccccc4)c3)[nH]n2c1OC(=O)N1CC(C)OC(C)C1
• InChI: InChI=1S/C44H57N7O8/c1-25-20-30(43(4,5)6)36(31(21-25)44(7,8)9)58-40(53)34-35(45-10)39(59-42(55)50-23-26(2)57-27(3)24-50)51-38(34)48-37(49-51)28-16-17-33(56-19-18-52)32(22-28)47-41(54)46-29-14-12-11-13-15-29/h11-17,22,25-27,30-31,36,52H,18-21,23-24H2,1-9H3,(H,48,49)(H2,46,47,54)
• InChIKey: NFJHXWNEIQPARY-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 173.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.98
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[4-(2-hydroxyethoxy)-3-(phenylcarbamoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate?

The IUPAC name of [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[4-(2-hydroxyethoxy)-3-(phenylcarbamoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate (CID 20603058) is [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[4-(2-hydroxyethoxy)-3-(phenylcarbamoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate.

What is the SMILES notation for [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[4-(2-hydroxyethoxy)-3-(phenylcarbamoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate?

The canonical SMILES for [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[4-(2-hydroxyethoxy)-3-(phenylcarbamoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(OCCO)c(NC(=O)Nc4ccccc4)c3)[nH]n2c1OC(=O)N1CC(C)OC(C)C1.

What is the InChIKey of [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[4-(2-hydroxyethoxy)-3-(phenylcarbamoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate?

The InChIKey is NFJHXWNEIQPARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57N7O8/c1-25-20-30(43(4,5)6)36(31(21-25)44(7,8)9)58-40(53)34-35(45-10)39(59-42(55)50-23-26(2)57-27(3)24-50)51-38(34)48-37(49-51)28-16-17-33(56-19-18-52)32(22-28)47-41(54)46-29-14-12-11-13-15-29/h11-17,22,25-27,30-31,36,52H,18-21,23-24H2,1-9H3,(H,48,49)(H2,46,47,54).

What are the key properties of [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[4-(2-hydroxyethoxy)-3-(phenylcarbamoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate?

[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[4-(2-hydroxyethoxy)-3-(phenylcarbamoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate has a molecular weight of 811.98 g/mol, XLogP of 8.78, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[4-(2-hydroxyethoxy)-3-(phenylcarbamoylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethylmorpholine-4-carboxylate is sourced from PubChem (CID 20603058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).