2-methylpropyl N-[(1'S,3S,4'R,7'S,8'Z,15'S)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[2H-pyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate

C40H51F2N5O8S — CID 144571490

About 2-methylpropyl N-[(1'S,3S,4'R,7'S,8'Z,15'S)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[2H-pyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate

2-methylpropyl N-[(1'S,3S,4'R,7'S,8'Z,15'S)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[2H-pyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate (PubChem CID 144571490) has the molecular formula C40H51F2N5O8S and a molecular weight of 799.94 g/mol. Its IUPAC name is 2-methylpropyl N-[(1'S,3S,4'R,7'S,8'Z,15'S)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[2H-pyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[(1'S,3S,4'R,7'S,8'Z,15'S)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[2H-pyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate
• PubChem CID: 144571490
• Molecular Formula: C40H51F2N5O8S
• Molecular Weight: 799.94 g/mol
• Exact Mass: 799.34
• IUPAC Name: 2-methylpropyl N-[(1'S,3S,4'R,7'S,8'Z,15'S)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[2H-pyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate
• SMILES: Cc1nc2ccccc2c2c1O[C@@]1(C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)CC[C@H]4/C=C\CCCCC[C@H](NC(=O)OCC(C)C)C(=O)N3C1)CC2(F)F
• InChI: InChI=1S/C40H51F2N5O8S/c1-24(2)21-54-36(51)44-29-15-9-7-5-6-8-12-26-16-17-39(26,35(50)46-56(52,53)37(4)18-19-37)45-33(48)30-20-38(23-47(30)34(29)49)22-40(41,42)31-27-13-10-11-14-28(27)43-25(3)32(31)55-38/h8,10-14,24,26,29-30H,5-7,9,15-23H2,1-4H3,(H,44,51)(H,45,48)(H,46,50)/b12-8-/t26-,29+,30+,38+,39-/m1/s1
• InChIKey: YUHHTDSIGKTLJR-BIVPQJTLSA-N
• XLogP: 5.29
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.94
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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,3S,4'R,7'S,8'Z,15'S)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[2H-pyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate?

The IUPAC name of 2-methylpropyl N-[(1'S,3S,4'R,7'S,8'Z,15'S)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[2H-pyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate (CID 144571490) is 2-methylpropyl N-[(1'S,3S,4'R,7'S,8'Z,15'S)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[2H-pyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[(1'S,3S,4'R,7'S,8'Z,15'S)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[2H-pyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate?

The canonical SMILES for 2-methylpropyl N-[(1'S,3S,4'R,7'S,8'Z,15'S)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[2H-pyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate is Cc1nc2ccccc2c2c1O[C@@]1(C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)CC[C@H]4/C=C\CCCCC[C@H](NC(=O)OCC(C)C)C(=O)N3C1)CC2(F)F.

What is the InChIKey of 2-methylpropyl N-[(1'S,3S,4'R,7'S,8'Z,15'S)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[2H-pyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate?

The InChIKey is YUHHTDSIGKTLJR-BIVPQJTLSA-N. The full InChI is InChI=1S/C40H51F2N5O8S/c1-24(2)21-54-36(51)44-29-15-9-7-5-6-8-12-26-16-17-39(26,35(50)46-56(52,53)37(4)18-19-37)45-33(48)30-20-38(23-47(30)34(29)49)22-40(41,42)31-27-13-10-11-14-28(27)43-25(3)32(31)55-38/h8,10-14,24,26,29-30H,5-7,9,15-23H2,1-4H3,(H,44,51)(H,45,48)(H,46,50)/b12-8-/t26-,29+,30+,38+,39-/m1/s1.

What are the key properties of 2-methylpropyl N-[(1'S,3S,4'R,7'S,8'Z,15'S)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[2H-pyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate?

2-methylpropyl N-[(1'S,3S,4'R,7'S,8'Z,15'S)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[2H-pyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate has a molecular weight of 799.94 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[(1'S,3S,4'R,7'S,8'Z,15'S)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[2H-pyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate is sourced from PubChem (CID 144571490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).