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

C82H106F8N6O18S2 — CID 157487326

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

[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-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)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 157487326) has the molecular formula C82H106F8N6O18S2 and a molecular weight of 1679.89 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-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)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-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,11S,13R,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-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)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 157487326
• Molecular Formula: C82H106F8N6O18S2
• Molecular Weight: 1679.89 g/mol
• Exact Mass: 1678.69
• IUPAC Name: [(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-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)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-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(F)(F)F.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(F)(F)F
• InChI: InChI=1S/2C41H53F4N3O9S/c2*1-6-25-16-24(2)10-7-8-12-27-19-40(27,36(52)46-58(54,55)39(5)14-15-39)20-33(49)32-17-28(56-37(53)47-21-26-11-9-13-31(42)30(26)23-47)22-48(32)35(51)29(25)18-34(50)57-38(3,4)41(43,44)45/h2*8-9,11-13,24-25,27-29,32H,6-7,10,14-23H2,1-5H3,(H,46,52)/b2*12-8-/t24-,25+,27+,28+,29-,32-,40+;24-,25-,27-,28-,29+,32+,40-/m01/s1
• InChIKey: BWWHBBISOPSAEH-NNPVHINCSA-N
• XLogP: 13.01
• TPSA: 312.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1679.89
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-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)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-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,11S,13R,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-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)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 157487326) is [(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-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)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-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,11S,13R,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-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)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-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,11S,13R,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-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)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-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(F)(F)F.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(F)(F)F.

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

The InChIKey is BWWHBBISOPSAEH-NNPVHINCSA-N. The full InChI is InChI=1S/2C41H53F4N3O9S/c2*1-6-25-16-24(2)10-7-8-12-27-19-40(27,36(52)46-58(54,55)39(5)14-15-39)20-33(49)32-17-28(56-37(53)47-21-26-11-9-13-31(42)30(26)23-47)22-48(32)35(51)29(25)18-34(50)57-38(3,4)41(43,44)45/h2*8-9,11-13,24-25,27-29,32H,6-7,10,14-23H2,1-5H3,(H,46,52)/b2*12-8-/t24-,25+,27+,28+,29-,32-,40+;24-,25-,27-,28-,29+,32+,40-/m01/s1.

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

[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-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)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 1679.89 g/mol, XLogP of 13.01, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-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)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-14-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 157487326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).