[5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C35H44FN5O10S — CID 89097427

About [5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 89097427) has the molecular formula C35H44FN5O10S and a molecular weight of 745.83 g/mol. Its IUPAC name is [5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 89097427
• Molecular Formula: C35H44FN5O10S
• Molecular Weight: 745.83 g/mol
• Exact Mass: 745.28
• IUPAC Name: [5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)C1CC(OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](CC(=O)C(=C)C)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C35H44FN5O10S/c1-7-21-15-35(21,31(45)39-52(48,49)23-11-12-23)38-29(43)27-13-22(50-33(47)40-16-20-9-8-10-25(36)24(20)18-40)17-41(27)30(44)26(14-28(42)19(2)3)37-32(46)51-34(4,5)6/h7-10,21-23,26-27H,1-2,11-18H2,3-6H3,(H,37,46)(H,38,43)(H,39,45)/t21-,22?,26+,27?,35-/m1/s1
• InChIKey: NUCXGVPVJHPAEX-PVIKXYBGSA-N
• XLogP: 2.35
• TPSA: 197.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	745.83
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 89097427) is [5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)C1CC(OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](CC(=O)C(=C)C)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of [5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is NUCXGVPVJHPAEX-PVIKXYBGSA-N. The full InChI is InChI=1S/C35H44FN5O10S/c1-7-21-15-35(21,31(45)39-52(48,49)23-11-12-23)38-29(43)27-13-22(50-33(47)40-16-20-9-8-10-25(36)24(20)18-40)17-41(27)30(44)26(14-28(42)19(2)3)37-32(46)51-34(4,5)6/h7-10,21-23,26-27H,1-2,11-18H2,3-6H3,(H,37,46)(H,38,43)(H,39,45)/t21-,22?,26+,27?,35-/m1/s1.

What are the key properties of [5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 745.83 g/mol, XLogP of 2.35, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 89097427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).