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

C37H47FN6O12S — CID 66985398

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

[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-[methyl-[(2S)-5-oxooxolane-2-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 66985398) has the molecular formula C37H47FN6O12S and a molecular weight of 818.88 g/mol. Its IUPAC name is [(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-[methyl-[(2S)-5-oxooxolane-2-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-[methyl-[(2S)-5-oxooxolane-2-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 66985398
• Molecular Formula: C37H47FN6O12S
• Molecular Weight: 818.88 g/mol
• Exact Mass: 818.30
• IUPAC Name: [(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-[methyl-[(2S)-5-oxooxolane-2-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](CN(C)C(=O)[C@@H]1CCC(=O)O1)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C37H47FN6O12S/c1-6-21-15-37(21,33(49)41-57(52,53)23-10-11-23)40-30(46)27-14-22(54-35(51)43-16-20-8-7-9-25(38)24(20)18-43)17-44(27)31(47)26(39-34(50)56-36(2,3)4)19-42(5)32(48)28-12-13-29(45)55-28/h6-9,21-23,26-28H,1,10-19H2,2-5H3,(H,39,50)(H,40,46)(H,41,49)/t21-,22?,26+,27+,28+,37-/m1/s1
• InChIKey: FOQHJDLPTFOYQU-KVBLJGOOSA-N
• XLogP: 0.97
• TPSA: 227.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.88
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 [(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-[methyl-[(2S)-5-oxooxolane-2-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-[methyl-[(2S)-5-oxooxolane-2-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 66985398) is [(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-[methyl-[(2S)-5-oxooxolane-2-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

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

The canonical SMILES for [(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-[methyl-[(2S)-5-oxooxolane-2-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](CN(C)C(=O)[C@@H]1CCC(=O)O1)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

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

The InChIKey is FOQHJDLPTFOYQU-KVBLJGOOSA-N. The full InChI is InChI=1S/C37H47FN6O12S/c1-6-21-15-37(21,33(49)41-57(52,53)23-10-11-23)40-30(46)27-14-22(54-35(51)43-16-20-8-7-9-25(38)24(20)18-43)17-44(27)31(47)26(39-34(50)56-36(2,3)4)19-42(5)32(48)28-12-13-29(45)55-28/h6-9,21-23,26-28H,1,10-19H2,2-5H3,(H,39,50)(H,40,46)(H,41,49)/t21-,22?,26+,27+,28+,37-/m1/s1.

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

[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-[methyl-[(2S)-5-oxooxolane-2-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 818.88 g/mol, XLogP of 0.97, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-[methyl-[(2S)-5-oxooxolane-2-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 66985398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).