[(2S)-3-methylbutan-2-yl] 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-5-cyclopropyl-1,1-difluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate

C44H56F2N4O9S — CID 157170375

About [(2S)-3-methylbutan-2-yl] 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-5-cyclopropyl-1,1-difluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate

[(2S)-3-methylbutan-2-yl] 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-5-cyclopropyl-1,1-difluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate (PubChem CID 157170375) has the molecular formula C44H56F2N4O9S and a molecular weight of 855.01 g/mol. Its IUPAC name is [(2S)-3-methylbutan-2-yl] 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-5-cyclopropyl-1,1-difluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate.

Molecular Properties

• Compound Name: [(2S)-3-methylbutan-2-yl] 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-5-cyclopropyl-1,1-difluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
• PubChem CID: 157170375
• Molecular Formula: C44H56F2N4O9S
• Molecular Weight: 855.01 g/mol
• Exact Mass: 854.37
• IUPAC Name: [(2S)-3-methylbutan-2-yl] 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-5-cyclopropyl-1,1-difluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
• SMILES: COc1ccc2nc(C3CC3)c3c(c2c1)C(F)(F)C[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)O[C@@H](C)C(C)C)C(=O)N2C1)O3
• InChI: InChI=1S/C44H56F2N4O9S/c1-25(2)26(3)58-34(51)19-28-11-9-7-6-8-10-12-29-21-43(29,40(54)49-60(55,56)41(4)17-18-41)48-38(52)33-22-42(24-50(33)39(28)53)23-44(45,46)35-31-20-30(57-5)15-16-32(31)47-36(27-13-14-27)37(35)59-42/h10,12,15-16,20,25-29,33H,6-9,11,13-14,17-19,21-24H2,1-5H3,(H,48,52)(H,49,54)/b12-10-/t26-,28+,29+,33-,42-,43+/m0/s1
• InChIKey: GYEHWRUEJAQDEK-AWNHKGTESA-N
• XLogP: 6.32
• TPSA: 170.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.01
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methylbutan-2-yl] 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-5-cyclopropyl-1,1-difluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?

The IUPAC name of [(2S)-3-methylbutan-2-yl] 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-5-cyclopropyl-1,1-difluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate (CID 157170375) is [(2S)-3-methylbutan-2-yl] 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-5-cyclopropyl-1,1-difluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate.

What is the SMILES notation for [(2S)-3-methylbutan-2-yl] 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-5-cyclopropyl-1,1-difluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?

The canonical SMILES for [(2S)-3-methylbutan-2-yl] 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-5-cyclopropyl-1,1-difluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate is COc1ccc2nc(C3CC3)c3c(c2c1)C(F)(F)C[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)O[C@@H](C)C(C)C)C(=O)N2C1)O3.

What is the InChIKey of [(2S)-3-methylbutan-2-yl] 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-5-cyclopropyl-1,1-difluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?

The InChIKey is GYEHWRUEJAQDEK-AWNHKGTESA-N. The full InChI is InChI=1S/C44H56F2N4O9S/c1-25(2)26(3)58-34(51)19-28-11-9-7-6-8-10-12-29-21-43(29,40(54)49-60(55,56)41(4)17-18-41)48-38(52)33-22-42(24-50(33)39(28)53)23-44(45,46)35-31-20-30(57-5)15-16-32(31)47-36(27-13-14-27)37(35)59-42/h10,12,15-16,20,25-29,33H,6-9,11,13-14,17-19,21-24H2,1-5H3,(H,48,52)(H,49,54)/b12-10-/t26-,28+,29+,33-,42-,43+/m0/s1.

What are the key properties of [(2S)-3-methylbutan-2-yl] 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-5-cyclopropyl-1,1-difluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?

[(2S)-3-methylbutan-2-yl] 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-5-cyclopropyl-1,1-difluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate has a molecular weight of 855.01 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-methylbutan-2-yl] 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-5-cyclopropyl-1,1-difluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate is sourced from PubChem (CID 157170375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).