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

C41H55F2N5O9S — CID 118430322

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

(3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 118430322) has the molecular formula C41H55F2N5O9S and a molecular weight of 831.98 g/mol. Its IUPAC name is (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 118430322
• Molecular Formula: C41H55F2N5O9S
• Molecular Weight: 831.98 g/mol
• Exact Mass: 831.37
• IUPAC Name: (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CCOc1cc2ccccc2c(O[C@@H]2C[C@H]3C(=O)N[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](NC(=O)OC(C)(C)C(C)(F)F)C(=O)N3C2)n1
• InChI: InChI=1S/C41H55F2N5O9S/c1-8-55-31-20-26-14-10-12-16-29(26)34(44-31)56-28-21-30-33(49)46-41(36(51)47-58(53,54)39(6)17-18-39)22-27(41)15-11-9-13-24(2)19-25(3)32(35(50)48(30)23-28)45-37(52)57-38(4,5)40(7,42)43/h10-12,14-16,20,24-25,27-28,30,32H,8-9,13,17-19,21-23H2,1-7H3,(H,45,52)(H,46,49)(H,47,51)/b15-11-/t24-,25+,27+,28+,30-,32-,41+/m0/s1
• InChIKey: SZQZDWKLSZWRQO-NENSXOHVSA-N
• XLogP: 5.40
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.98
LogP ≤ 5	5.40
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 (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 118430322) is (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

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

The canonical SMILES for (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CCOc1cc2ccccc2c(O[C@@H]2C[C@H]3C(=O)N[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](NC(=O)OC(C)(C)C(C)(F)F)C(=O)N3C2)n1.

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

The InChIKey is SZQZDWKLSZWRQO-NENSXOHVSA-N. The full InChI is InChI=1S/C41H55F2N5O9S/c1-8-55-31-20-26-14-10-12-16-29(26)34(44-31)56-28-21-30-33(49)46-41(36(51)47-58(53,54)39(6)17-18-39)22-27(41)15-11-9-13-24(2)19-25(3)32(35(50)48(30)23-28)45-37(52)57-38(4,5)40(7,42)43/h10-12,14-16,20,24-25,27-28,30,32H,8-9,13,17-19,21-23H2,1-7H3,(H,45,52)(H,46,49)(H,47,51)/b15-11-/t24-,25+,27+,28+,30-,32-,41+/m0/s1.

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

(3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 831.98 g/mol, XLogP of 5.40, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3-ethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 118430322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).