tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C43H57F3N4O10S — CID 159367886

About tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 159367886) has the molecular formula C43H57F3N4O10S and a molecular weight of 879.01 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 159367886
• Molecular Formula: C43H57F3N4O10S
• Molecular Weight: 879.01 g/mol
• Exact Mass: 878.37
• IUPAC Name: tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: CCOc1ccc2nc(C(F)(F)F)c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](COC)[C@H](CC(=O)OC(C)(C)C)C(=O)N4C3)nc2c1
• InChI: InChI=1S/C43H57F3N4O10S/c1-8-58-28-13-14-31-32(18-28)48-37(36(47-31)43(44,45)46)59-29-19-33-34(51)22-42(39(54)49-61(55,56)41(6)15-16-41)21-27(42)12-10-9-11-25(2)17-26(24-57-7)30(38(53)50(33)23-29)20-35(52)60-40(3,4)5/h10,12-14,18,25-27,29-30,33H,8-9,11,15-17,19-24H2,1-7H3,(H,49,54)/b12-10-/t25-,26-,27+,29+,30-,33-,42+/m0/s1
• InChIKey: PYCTVFLQJHOIAX-NPJSEKBJSA-N
• XLogP: 6.35
• TPSA: 180.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.01
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 159367886) is tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is CCOc1ccc2nc(C(F)(F)F)c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](COC)[C@H](CC(=O)OC(C)(C)C)C(=O)N4C3)nc2c1.

What is the InChIKey of tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is PYCTVFLQJHOIAX-NPJSEKBJSA-N. The full InChI is InChI=1S/C43H57F3N4O10S/c1-8-58-28-13-14-31-32(18-28)48-37(36(47-31)43(44,45)46)59-29-19-33-34(51)22-42(39(54)49-61(55,56)41(6)15-16-41)21-27(42)12-10-9-11-25(2)17-26(24-57-7)30(38(53)50(33)23-29)20-35(52)60-40(3,4)5/h10,12-14,18,25-27,29-30,33H,8-9,11,15-17,19-24H2,1-7H3,(H,49,54)/b12-10-/t25-,26-,27+,29+,30-,33-,42+/m0/s1.

What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 879.01 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 159367886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).