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

C39H54FN5O9S — CID 74223882

About [(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[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]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 74223882) has the molecular formula C39H54FN5O9S and a molecular weight of 787.95 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[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)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 74223882
• Molecular Formula: C39H54FN5O9S
• Molecular Weight: 787.95 g/mol
• Exact Mass: 787.36
• IUPAC Name: [(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[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)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C39H54FN5O9S/c1-7-24-17-23(2)11-8-9-13-26-19-39(26,34(48)43-55(51,52)38(6)15-16-38)42-32(46)30-18-27(21-45(30)33(47)31(24)41-35(49)54-37(3,4)5)53-36(50)44-20-25-12-10-14-29(40)28(25)22-44/h9-10,12-14,23-24,26-27,30-31H,7-8,11,15-22H2,1-6H3,(H,41,49)(H,42,46)(H,43,48)/b13-9-/t23-,24-,26-,27-,30+,31+,39-/m1/s1
• InChIKey: XGCHEKOAAOJBNA-FQQDUCJISA-N
• XLogP: 4.42
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	787.95
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
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)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[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)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 74223882) is [(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[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)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[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)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[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)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C.

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

The InChIKey is XGCHEKOAAOJBNA-FQQDUCJISA-N. The full InChI is InChI=1S/C39H54FN5O9S/c1-7-24-17-23(2)11-8-9-13-26-19-39(26,34(48)43-55(51,52)38(6)15-16-38)42-32(46)30-18-27(21-45(30)33(47)31(24)41-35(49)54-37(3,4)5)53-36(50)44-20-25-12-10-14-29(40)28(25)22-44/h9-10,12-14,23-24,26-27,30-31H,7-8,11,15-22H2,1-6H3,(H,41,49)(H,42,46)(H,43,48)/b13-9-/t23-,24-,26-,27-,30+,31+,39-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[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]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 787.95 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 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)-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 74223882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).