3-methylbutan-2-yl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-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]carbamate

C43H55F2N5O9S — CID 135340520

About 3-methylbutan-2-yl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-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]carbamate

3-methylbutan-2-yl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-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]carbamate (PubChem CID 135340520) has the molecular formula C43H55F2N5O9S and a molecular weight of 856.00 g/mol. Its IUPAC name is 3-methylbutan-2-yl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-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]carbamate.

Molecular Properties

• Compound Name: 3-methylbutan-2-yl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-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]carbamate
• PubChem CID: 135340520
• Molecular Formula: C43H55F2N5O9S
• Molecular Weight: 856.00 g/mol
• Exact Mass: 855.37
• IUPAC Name: 3-methylbutan-2-yl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-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]carbamate
• 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](NC(=O)OC(C)C(C)C)C(=O)N2C1)O3
• InChI: InChI=1S/C43H55F2N5O9S/c1-24(2)25(3)58-39(54)47-31-12-10-8-6-7-9-11-27-20-42(27,38(53)49-60(55,56)40(4)17-18-40)48-36(51)32-21-41(23-50(32)37(31)52)22-43(44,45)33-29-19-28(57-5)15-16-30(29)46-34(26-13-14-26)35(33)59-41/h9,11,15-16,19,24-27,31-32H,6-8,10,12-14,17-18,20-23H2,1-5H3,(H,47,54)(H,48,51)(H,49,53)/b11-9-/t25?,27-,31+,32+,41+,42-/m1/s1
• InChIKey: XSIPJZMFAAJGPS-WRWAJFLCSA-N
• XLogP: 5.87
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.00
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
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 3-methylbutan-2-yl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-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]carbamate?

The IUPAC name of 3-methylbutan-2-yl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-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]carbamate (CID 135340520) is 3-methylbutan-2-yl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-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]carbamate.

What is the SMILES notation for 3-methylbutan-2-yl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-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]carbamate?

The canonical SMILES for 3-methylbutan-2-yl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-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]carbamate 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](NC(=O)OC(C)C(C)C)C(=O)N2C1)O3.

What is the InChIKey of 3-methylbutan-2-yl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-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]carbamate?

The InChIKey is XSIPJZMFAAJGPS-WRWAJFLCSA-N. The full InChI is InChI=1S/C43H55F2N5O9S/c1-24(2)25(3)58-39(54)47-31-12-10-8-6-7-9-11-27-20-42(27,38(53)49-60(55,56)40(4)17-18-40)48-36(51)32-21-41(23-50(32)37(31)52)22-43(44,45)33-29-19-28(57-5)15-16-30(29)46-34(26-13-14-26)35(33)59-41/h9,11,15-16,19,24-27,31-32H,6-8,10,12-14,17-18,20-23H2,1-5H3,(H,47,54)(H,48,51)(H,49,53)/b11-9-/t25?,27-,31+,32+,41+,42-/m1/s1.

What are the key properties of 3-methylbutan-2-yl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-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]carbamate?

3-methylbutan-2-yl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-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]carbamate has a molecular weight of 856.00 g/mol, XLogP of 5.87, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylbutan-2-yl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-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]carbamate is sourced from PubChem (CID 135340520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).