[(2R)-3-methylbutan-2-yl] 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-1,1-difluoro-9-methoxy-5-methyl-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

C42H54F2N4O9S — CID 159135754

About [(2R)-3-methylbutan-2-yl] 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-1,1-difluoro-9-methoxy-5-methyl-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

[(2R)-3-methylbutan-2-yl] 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-1,1-difluoro-9-methoxy-5-methyl-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 159135754) has the molecular formula C42H54F2N4O9S and a molecular weight of 828.98 g/mol. Its IUPAC name is [(2R)-3-methylbutan-2-yl] 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-1,1-difluoro-9-methoxy-5-methyl-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: [(2R)-3-methylbutan-2-yl] 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-1,1-difluoro-9-methoxy-5-methyl-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: 159135754
• Molecular Formula: C42H54F2N4O9S
• Molecular Weight: 828.98 g/mol
• Exact Mass: 828.36
• IUPAC Name: [(2R)-3-methylbutan-2-yl] 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-1,1-difluoro-9-methoxy-5-methyl-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(C)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/C42H54F2N4O9S/c1-24(2)26(4)56-33(49)18-27-12-10-8-7-9-11-13-28-20-41(28,38(52)47-58(53,54)39(5)16-17-39)46-36(50)32-21-40(23-48(32)37(27)51)22-42(43,44)34-30-19-29(55-6)14-15-31(30)45-25(3)35(34)57-40/h11,13-15,19,24,26-28,32H,7-10,12,16-18,20-23H2,1-6H3,(H,46,50)(H,47,52)/b13-11-/t26-,27-,28-,32+,40+,41-/m1/s1
• InChIKey: KHLVONONCDGBBP-CWSVZAMVSA-N
• XLogP: 5.75
• TPSA: 170.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.98
LogP ≤ 5	5.75
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 [(2R)-3-methylbutan-2-yl] 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-1,1-difluoro-9-methoxy-5-methyl-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 [(2R)-3-methylbutan-2-yl] 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-1,1-difluoro-9-methoxy-5-methyl-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 159135754) is [(2R)-3-methylbutan-2-yl] 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-1,1-difluoro-9-methoxy-5-methyl-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 [(2R)-3-methylbutan-2-yl] 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-1,1-difluoro-9-methoxy-5-methyl-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 [(2R)-3-methylbutan-2-yl] 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-1,1-difluoro-9-methoxy-5-methyl-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(C)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 [(2R)-3-methylbutan-2-yl] 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-1,1-difluoro-9-methoxy-5-methyl-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 KHLVONONCDGBBP-CWSVZAMVSA-N. The full InChI is InChI=1S/C42H54F2N4O9S/c1-24(2)26(4)56-33(49)18-27-12-10-8-7-9-11-13-28-20-41(28,38(52)47-58(53,54)39(5)16-17-39)46-36(50)32-21-40(23-48(32)37(27)51)22-42(43,44)34-30-19-29(55-6)14-15-31(30)45-25(3)35(34)57-40/h11,13-15,19,24,26-28,32H,7-10,12,16-18,20-23H2,1-6H3,(H,46,50)(H,47,52)/b13-11-/t26-,27-,28-,32+,40+,41-/m1/s1.

What are the key properties of [(2R)-3-methylbutan-2-yl] 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-1,1-difluoro-9-methoxy-5-methyl-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?

[(2R)-3-methylbutan-2-yl] 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-1,1-difluoro-9-methoxy-5-methyl-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 828.98 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-methylbutan-2-yl] 2-[(1'S,3S,4'R,6'S,7'Z,14'R)-1,1-difluoro-9-methoxy-5-methyl-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 159135754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).