[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[[5-fluoro-2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-(2-methylpropanoylamino)propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C34H40F2N6O8S — CID 59493820

About [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[[5-fluoro-2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-(2-methylpropanoylamino)propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[[5-fluoro-2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-(2-methylpropanoylamino)propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 59493820) has the molecular formula C34H40F2N6O8S and a molecular weight of 730.79 g/mol. Its IUPAC name is [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[[5-fluoro-2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-(2-methylpropanoylamino)propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[[5-fluoro-2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-(2-methylpropanoylamino)propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 59493820
• Molecular Formula: C34H40F2N6O8S
• Molecular Weight: 730.79 g/mol
• Exact Mass: 730.26
• IUPAC Name: [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[[5-fluoro-2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-(2-methylpropanoylamino)propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](C)NC(=O)C(C)C)C(=O)NS(=O)(=O)c1cc(F)ccc1NC
• InChI: InChI=1S/C34H40F2N6O8S/c1-6-21-14-34(21,32(46)40-51(48,49)28-12-22(35)10-11-26(28)37-5)39-30(44)27-13-23(16-42(27)31(45)19(4)38-29(43)18(2)3)50-33(47)41-15-20-8-7-9-25(36)24(20)17-41/h6-12,18-19,21,23,27,37H,1,13-17H2,2-5H3,(H,38,43)(H,39,44)(H,40,46)/t19-,21+,23+,27-,34+/m0/s1
• InChIKey: WJCLOHYEECUHOK-ZUVALXQWSA-N
• XLogP: 2.15
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.79
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
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 [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[[5-fluoro-2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-(2-methylpropanoylamino)propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[[5-fluoro-2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-(2-methylpropanoylamino)propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 59493820) is [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[[5-fluoro-2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-(2-methylpropanoylamino)propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[[5-fluoro-2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-(2-methylpropanoylamino)propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[[5-fluoro-2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-(2-methylpropanoylamino)propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](C)NC(=O)C(C)C)C(=O)NS(=O)(=O)c1cc(F)ccc1NC.

What is the InChIKey of [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[[5-fluoro-2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-(2-methylpropanoylamino)propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is WJCLOHYEECUHOK-ZUVALXQWSA-N. The full InChI is InChI=1S/C34H40F2N6O8S/c1-6-21-14-34(21,32(46)40-51(48,49)28-12-22(35)10-11-26(28)37-5)39-30(44)27-13-23(16-42(27)31(45)19(4)38-29(43)18(2)3)50-33(47)41-15-20-8-7-9-25(36)24(20)17-41/h6-12,18-19,21,23,27,37H,1,13-17H2,2-5H3,(H,38,43)(H,39,44)(H,40,46)/t19-,21+,23+,27-,34+/m0/s1.

What are the key properties of [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[[5-fluoro-2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-(2-methylpropanoylamino)propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[[5-fluoro-2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-(2-methylpropanoylamino)propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 730.79 g/mol, XLogP of 2.15, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[[5-fluoro-2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-(2-methylpropanoylamino)propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 59493820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).