[(2S)-3-methylbutan-2-yl] N-[(1R,1'S,3S,4'R,6'S,7'Z,14'S)-1-fluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate

C43H58FN5O9S — CID 90059982

About [(2S)-3-methylbutan-2-yl] N-[(1R,1'S,3S,4'R,6'S,7'Z,14'S)-1-fluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate

[(2S)-3-methylbutan-2-yl] N-[(1R,1'S,3S,4'R,6'S,7'Z,14'S)-1-fluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate (PubChem CID 90059982) has the molecular formula C43H58FN5O9S and a molecular weight of 840.03 g/mol. Its IUPAC name is [(2S)-3-methylbutan-2-yl] N-[(1R,1'S,3S,4'R,6'S,7'Z,14'S)-1-fluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate.

Molecular Properties

• Compound Name: [(2S)-3-methylbutan-2-yl] N-[(1R,1'S,3S,4'R,6'S,7'Z,14'S)-1-fluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
• PubChem CID: 90059982
• Molecular Formula: C43H58FN5O9S
• Molecular Weight: 840.03 g/mol
• Exact Mass: 839.39
• IUPAC Name: [(2S)-3-methylbutan-2-yl] N-[(1R,1'S,3S,4'R,6'S,7'Z,14'S)-1-fluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
• SMILES: COc1ccc2nc(C(C)C)c3c(c2c1)[C@H](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)O[C@@H](C)C(C)C)C(=O)N2C1)O3
• InChI: InChI=1S/C43H58FN5O9S/c1-24(2)26(5)57-40(53)46-32-14-12-10-8-9-11-13-27-20-43(27,39(52)48-59(54,55)41(6)17-18-41)47-37(50)33-22-42(23-49(33)38(32)51)21-30(44)34-29-19-28(56-7)15-16-31(29)45-35(25(3)4)36(34)58-42/h11,13,15-16,19,24-27,30,32-33H,8-10,12,14,17-18,20-23H2,1-7H3,(H,46,53)(H,47,50)(H,48,52)/b13-11-/t26-,27+,30+,32-,33-,42+,43+/m0/s1
• InChIKey: MOOIYAIQOPDVOJ-WSKPPPPFSA-N
• XLogP: 6.03
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.03
LogP ≤ 5	6.03
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 [(2S)-3-methylbutan-2-yl] N-[(1R,1'S,3S,4'R,6'S,7'Z,14'S)-1-fluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

The IUPAC name of [(2S)-3-methylbutan-2-yl] N-[(1R,1'S,3S,4'R,6'S,7'Z,14'S)-1-fluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate (CID 90059982) is [(2S)-3-methylbutan-2-yl] N-[(1R,1'S,3S,4'R,6'S,7'Z,14'S)-1-fluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[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 [(2S)-3-methylbutan-2-yl] N-[(1R,1'S,3S,4'R,6'S,7'Z,14'S)-1-fluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

The canonical SMILES for [(2S)-3-methylbutan-2-yl] N-[(1R,1'S,3S,4'R,6'S,7'Z,14'S)-1-fluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate is COc1ccc2nc(C(C)C)c3c(c2c1)[C@H](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)O[C@@H](C)C(C)C)C(=O)N2C1)O3.

What is the InChIKey of [(2S)-3-methylbutan-2-yl] N-[(1R,1'S,3S,4'R,6'S,7'Z,14'S)-1-fluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

The InChIKey is MOOIYAIQOPDVOJ-WSKPPPPFSA-N. The full InChI is InChI=1S/C43H58FN5O9S/c1-24(2)26(5)57-40(53)46-32-14-12-10-8-9-11-13-27-20-43(27,39(52)48-59(54,55)41(6)17-18-41)47-37(50)33-22-42(23-49(33)38(32)51)21-30(44)34-29-19-28(56-7)15-16-31(29)45-35(25(3)4)36(34)58-42/h11,13,15-16,19,24-27,30,32-33H,8-10,12,14,17-18,20-23H2,1-7H3,(H,46,53)(H,47,50)(H,48,52)/b13-11-/t26-,27+,30+,32-,33-,42+,43+/m0/s1.

What are the key properties of [(2S)-3-methylbutan-2-yl] N-[(1R,1'S,3S,4'R,6'S,7'Z,14'S)-1-fluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

[(2S)-3-methylbutan-2-yl] N-[(1R,1'S,3S,4'R,6'S,7'Z,14'S)-1-fluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[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 840.03 g/mol, XLogP of 6.03, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-methylbutan-2-yl] N-[(1R,1'S,3S,4'R,6'S,7'Z,14'S)-1-fluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[1,2-dihydropyrano[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 90059982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).