2-methylpropyl N-[(1'S,3R,4'R,6'R,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate

C40H50F3N5O9S — CID 73387935

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

2-methylpropyl N-[(1'S,3R,4'R,6'R,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[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 73387935) has the molecular formula C40H50F3N5O9S and a molecular weight of 833.93 g/mol. Its IUPAC name is 2-methylpropyl N-[(1'S,3R,4'R,6'R,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[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: 2-methylpropyl N-[(1'S,3R,4'R,6'R,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[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: 73387935
• Molecular Formula: C40H50F3N5O9S
• Molecular Weight: 833.93 g/mol
• Exact Mass: 833.33
• IUPAC Name: 2-methylpropyl N-[(1'S,3R,4'R,6'R,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
• SMILES: Cc1nc2ccc(OC(F)(F)F)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@@H]3/C=C\CCCCC[C@H](NC(=O)OCC(C)C)C(=O)N2C1
• InChI: InChI=1S/C40H50F3N5O9S/c1-23(2)21-55-36(52)45-30-11-9-7-5-6-8-10-25-19-39(25,35(51)47-58(53,54)37(4)16-17-37)46-33(49)31-20-38(22-48(31)34(30)50)15-14-27-28-18-26(56-40(41,42)43)12-13-29(28)44-24(3)32(27)57-38/h8,10,12-13,18,23,25,30-31H,5-7,9,11,14-17,19-22H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b10-8-/t25-,30-,31-,38+,39+/m0/s1
• InChIKey: FGBVDGQUQPZRES-MSCLLFPXSA-N
• XLogP: 5.25
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.93
LogP ≤ 5	5.25
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 2-methylpropyl N-[(1'S,3R,4'R,6'R,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[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 2-methylpropyl N-[(1'S,3R,4'R,6'R,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate (CID 73387935) is 2-methylpropyl N-[(1'S,3R,4'R,6'R,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[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 2-methylpropyl N-[(1'S,3R,4'R,6'R,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[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 2-methylpropyl N-[(1'S,3R,4'R,6'R,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate is Cc1nc2ccc(OC(F)(F)F)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@@H]3/C=C\CCCCC[C@H](NC(=O)OCC(C)C)C(=O)N2C1.

What is the InChIKey of 2-methylpropyl N-[(1'S,3R,4'R,6'R,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[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 FGBVDGQUQPZRES-MSCLLFPXSA-N. The full InChI is InChI=1S/C40H50F3N5O9S/c1-23(2)21-55-36(52)45-30-11-9-7-5-6-8-10-25-19-39(25,35(51)47-58(53,54)37(4)16-17-37)46-33(49)31-20-38(22-48(31)34(30)50)15-14-27-28-18-26(56-40(41,42)43)12-13-29(28)44-24(3)32(27)57-38/h8,10,12-13,18,23,25,30-31H,5-7,9,11,14-17,19-22H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b10-8-/t25-,30-,31-,38+,39+/m0/s1.

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

2-methylpropyl N-[(1'S,3R,4'R,6'R,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[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 833.93 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[(1'S,3R,4'R,6'R,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[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 73387935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).