[(1S,4R,6S,7Z,11R,13R,14S,18R)-14-[2-(3,3-difluoro-2-methylbutan-2-yl)oxy-2-oxoethyl]-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C42H56F3N3O9S — CID 157320531

About [(1S,4R,6S,7Z,11R,13R,14S,18R)-14-[2-(3,3-difluoro-2-methylbutan-2-yl)oxy-2-oxoethyl]-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6S,7Z,11R,13R,14S,18R)-14-[2-(3,3-difluoro-2-methylbutan-2-yl)oxy-2-oxoethyl]-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 157320531) has the molecular formula C42H56F3N3O9S and a molecular weight of 835.98 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11R,13R,14S,18R)-14-[2-(3,3-difluoro-2-methylbutan-2-yl)oxy-2-oxoethyl]-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,11R,13R,14S,18R)-14-[2-(3,3-difluoro-2-methylbutan-2-yl)oxy-2-oxoethyl]-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 157320531
• Molecular Formula: C42H56F3N3O9S
• Molecular Weight: 835.98 g/mol
• Exact Mass: 835.37
• IUPAC Name: [(1S,4R,6S,7Z,11R,13R,14S,18R)-14-[2-(3,3-difluoro-2-methylbutan-2-yl)oxy-2-oxoethyl]-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C(=O)[C@H]1CC(=O)OC(C)(C)C(C)(F)F
• InChI: InChI=1S/C42H56F3N3O9S/c1-7-26-17-25(2)11-8-9-13-28-20-42(28,37(52)46-58(54,55)40(5)15-16-40)21-34(49)33-18-29(56-38(53)47-22-27-12-10-14-32(43)31(27)24-47)23-48(33)36(51)30(26)19-35(50)57-39(3,4)41(6,44)45/h9-10,12-14,25-26,28-30,33H,7-8,11,15-24H2,1-6H3,(H,46,52)/b13-9-/t25-,26-,28-,29-,30+,33+,42-/m1/s1
• InChIKey: VEWGHTZKMNJUTQ-ZLCWZIAPSA-N
• XLogP: 6.60
• TPSA: 156.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.98
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
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 [(1S,4R,6S,7Z,11R,13R,14S,18R)-14-[2-(3,3-difluoro-2-methylbutan-2-yl)oxy-2-oxoethyl]-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1S,4R,6S,7Z,11R,13R,14S,18R)-14-[2-(3,3-difluoro-2-methylbutan-2-yl)oxy-2-oxoethyl]-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 157320531) is [(1S,4R,6S,7Z,11R,13R,14S,18R)-14-[2-(3,3-difluoro-2-methylbutan-2-yl)oxy-2-oxoethyl]-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(1S,4R,6S,7Z,11R,13R,14S,18R)-14-[2-(3,3-difluoro-2-methylbutan-2-yl)oxy-2-oxoethyl]-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(1S,4R,6S,7Z,11R,13R,14S,18R)-14-[2-(3,3-difluoro-2-methylbutan-2-yl)oxy-2-oxoethyl]-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C(=O)[C@H]1CC(=O)OC(C)(C)C(C)(F)F.

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

The InChIKey is VEWGHTZKMNJUTQ-ZLCWZIAPSA-N. The full InChI is InChI=1S/C42H56F3N3O9S/c1-7-26-17-25(2)11-8-9-13-28-20-42(28,37(52)46-58(54,55)40(5)15-16-40)21-34(49)33-18-29(56-38(53)47-22-27-12-10-14-32(43)31(27)24-47)23-48(33)36(51)30(26)19-35(50)57-39(3,4)41(6,44)45/h9-10,12-14,25-26,28-30,33H,7-8,11,15-24H2,1-6H3,(H,46,52)/b13-9-/t25-,26-,28-,29-,30+,33+,42-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,11R,13R,14S,18R)-14-[2-(3,3-difluoro-2-methylbutan-2-yl)oxy-2-oxoethyl]-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(1S,4R,6S,7Z,11R,13R,14S,18R)-14-[2-(3,3-difluoro-2-methylbutan-2-yl)oxy-2-oxoethyl]-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 835.98 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,11R,13R,14S,18R)-14-[2-(3,3-difluoro-2-methylbutan-2-yl)oxy-2-oxoethyl]-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 157320531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).