(3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-ethoxy-6-methylisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C44H59F2N3O9S — CID 159709231

About (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-ethoxy-6-methylisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

(3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-ethoxy-6-methylisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 159709231) has the molecular formula C44H59F2N3O9S and a molecular weight of 844.03 g/mol. Its IUPAC name is (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-ethoxy-6-methylisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-ethoxy-6-methylisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 159709231
• Molecular Formula: C44H59F2N3O9S
• Molecular Weight: 844.03 g/mol
• Exact Mass: 843.39
• IUPAC Name: (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-ethoxy-6-methylisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: CCOc1cnc(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C(C)(F)F)C(=O)N3C2)c2ccc(C)cc12
• InChI: InChI=1S/C44H59F2N3O9S/c1-9-56-36-24-47-38(31-15-14-27(3)19-33(31)36)57-30-20-34-35(50)23-44(40(53)48-59(54,55)42(7)16-17-42)22-29(44)13-11-10-12-26(2)18-28(4)32(39(52)49(34)25-30)21-37(51)58-41(5,6)43(8,45)46/h11,13-15,19,24,26,28-30,32,34H,9-10,12,16-18,20-23,25H2,1-8H3,(H,48,53)/b13-11-/t26-,28-,29-,30-,32+,34+,44-/m1/s1
• InChIKey: PUXCNIISCHFXEH-NYSGHWRRSA-N
• XLogP: 7.25
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.03
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
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 (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-ethoxy-6-methylisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-ethoxy-6-methylisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 159709231) is (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-ethoxy-6-methylisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-ethoxy-6-methylisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-ethoxy-6-methylisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is CCOc1cnc(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C(C)(F)F)C(=O)N3C2)c2ccc(C)cc12.

What is the InChIKey of (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-ethoxy-6-methylisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is PUXCNIISCHFXEH-NYSGHWRRSA-N. The full InChI is InChI=1S/C44H59F2N3O9S/c1-9-56-36-24-47-38(31-15-14-27(3)19-33(31)36)57-30-20-34-35(50)23-44(40(53)48-59(54,55)42(7)16-17-42)22-29(44)13-11-10-12-26(2)18-28(4)32(39(52)49(34)25-30)21-37(51)58-41(5,6)43(8,45)46/h11,13-15,19,24,26,28-30,32,34H,9-10,12,16-18,20-23,25H2,1-8H3,(H,48,53)/b13-11-/t26-,28-,29-,30-,32+,34+,44-/m1/s1.

What are the key properties of (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-ethoxy-6-methylisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

(3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-ethoxy-6-methylisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 844.03 g/mol, XLogP of 7.25, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4-ethoxy-6-methylisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 159709231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).