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

C41H55F2N5O9S — CID 118430315

About (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-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)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 118430315) 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)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-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)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 118430315
• 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)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC[C@@H]1C[C@@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3ncc(OC)c4ccccc34)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C(C)(F)F
• InChI: InChI=1S/C41H55F2N5O9S/c1-8-25-19-24(2)13-9-10-14-26-21-41(26,36(51)47-58(53,54)39(5)17-18-39)46-33(49)30-20-27(56-34-29-16-12-11-15-28(29)31(55-7)22-44-34)23-48(30)35(50)32(25)45-37(52)57-38(3,4)40(6,42)43/h10-12,14-16,22,24-27,30,32H,8-9,13,17-21,23H2,1-7H3,(H,45,52)(H,46,49)(H,47,51)/b14-10-/t24-,25+,26+,27+,30-,32-,41+/m0/s1
• InChIKey: VVCGEEUWZMHBOL-RHDISAKYSA-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)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-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)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 118430315) is (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-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)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-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)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC[C@@H]1C[C@@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3ncc(OC)c4ccccc34)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C(C)(F)F.

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

The InChIKey is VVCGEEUWZMHBOL-RHDISAKYSA-N. The full InChI is InChI=1S/C41H55F2N5O9S/c1-8-25-19-24(2)13-9-10-14-26-21-41(26,36(51)47-58(53,54)39(5)17-18-39)46-33(49)30-20-27(56-34-29-16-12-11-15-28(29)31(55-7)22-44-34)23-48(30)35(50)32(25)45-37(52)57-38(3,4)40(6,42)43/h10-12,14-16,22,24-27,30,32H,8-9,13,17-21,23H2,1-7H3,(H,45,52)(H,46,49)(H,47,51)/b14-10-/t24-,25+,26+,27+,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)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-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)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-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)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-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 118430315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).