[(3R,5S)-5-[[(1R,2Z)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylidenecyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethoxy)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C36H41F4N5O8S — CID 153243838

About [(3R,5S)-5-[[(1R,2Z)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylidenecyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethoxy)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-5-[[(1R,2Z)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylidenecyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethoxy)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 153243838) has the molecular formula C36H41F4N5O8S and a molecular weight of 779.81 g/mol. Its IUPAC name is [(3R,5S)-5-[[(1R,2Z)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylidenecyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethoxy)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[[(1R,2Z)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylidenecyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethoxy)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 153243838
• Molecular Formula: C36H41F4N5O8S
• Molecular Weight: 779.81 g/mol
• Exact Mass: 779.26
• IUPAC Name: [(3R,5S)-5-[[(1R,2Z)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylidenecyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethoxy)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: C/C=C1/C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@@H](Nc1cccc(OC(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C36H41F4N5O8S/c1-5-21-16-35(21,32(48)43-54(50,51)25-12-13-25)42-30(46)28-15-24(52-33(49)44-17-20-8-6-11-27(37)26(20)19-44)18-45(28)31(47)29(34(2,3)4)41-22-9-7-10-23(14-22)53-36(38,39)40/h5-11,14,24-25,28-29,41H,12-13,15-19H2,1-4H3,(H,42,46)(H,43,48)/b21-5-/t24-,28+,29-,35-/m1/s1
• InChIKey: WRZCLOJWVOWNKQ-KZMOPABESA-N
• XLogP: 4.49
• TPSA: 163.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	779.81
LogP ≤ 5	4.49
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 [(3R,5S)-5-[[(1R,2Z)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylidenecyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethoxy)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(3R,5S)-5-[[(1R,2Z)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylidenecyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethoxy)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 153243838) is [(3R,5S)-5-[[(1R,2Z)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylidenecyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethoxy)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(3R,5S)-5-[[(1R,2Z)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylidenecyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethoxy)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(3R,5S)-5-[[(1R,2Z)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylidenecyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethoxy)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C/C=C1/C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@@H](Nc1cccc(OC(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of [(3R,5S)-5-[[(1R,2Z)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylidenecyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethoxy)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is WRZCLOJWVOWNKQ-KZMOPABESA-N. The full InChI is InChI=1S/C36H41F4N5O8S/c1-5-21-16-35(21,32(48)43-54(50,51)25-12-13-25)42-30(46)28-15-24(52-33(49)44-17-20-8-6-11-27(37)26(20)19-44)18-45(28)31(47)29(34(2,3)4)41-22-9-7-10-23(14-22)53-36(38,39)40/h5-11,14,24-25,28-29,41H,12-13,15-19H2,1-4H3,(H,42,46)(H,43,48)/b21-5-/t24-,28+,29-,35-/m1/s1.

What are the key properties of [(3R,5S)-5-[[(1R,2Z)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylidenecyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethoxy)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(3R,5S)-5-[[(1R,2Z)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylidenecyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethoxy)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 779.81 g/mol, XLogP of 4.49, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[[(1R,2Z)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylidenecyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethoxy)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 153243838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).