[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2R)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[2-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-1-[(2R)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C113H142F3N9O31S3 — CID 159543928

About [(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2R)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[2-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-1-[(2R)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2R)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[2-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-1-[(2R)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 159543928) has the molecular formula C113H142F3N9O31S3 and a molecular weight of 2275.61 g/mol. Its IUPAC name is [(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2R)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[2-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-1-[(2R)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2R)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[2-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-1-[(2R)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 159543928
• Molecular Formula: C113H142F3N9O31S3
• Molecular Weight: 2275.61 g/mol
• Exact Mass: 2273.89
• IUPAC Name: [(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2R)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[2-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-1-[(2R)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: C=C(C)C(=O)C[C@H](CC(=O)OC(C)(C)C)C(=O)N1CC(OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1CC.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CC(OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)CC(=O)C(=C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CC(OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](COC(=O)/C=C/C=C/C)CC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C39H48FN3O11S.C37H48FN3O10S.C37H46FN3O10S/c1-6-8-9-13-33(45)52-23-25(16-34(46)54-38(3,4)5)35(47)43-21-27(53-37(49)42-20-24-11-10-12-30(40)29(24)22-42)17-31(43)32(44)19-39(18-26(39)7-2)36(48)41-55(50,51)28-14-15-28;2*1-7-24-16-37(24,34(46)39-52(48,49)26-11-12-26)17-31(43)29-15-25(50-35(47)40-18-22-9-8-10-28(38)27(22)20-40)19-41(29)33(45)23(13-30(42)21(2)3)14-32(44)51-36(4,5)6/h6-13,25-28,31H,2,14-23H2,1,3-5H3,(H,41,48);8-10,23-26,29H,2,7,11-20H2,1,3-6H3,(H,39,46);7-10,23-26,29H,1-2,11-20H2,3-6H3,(H,39,46)/b8-6+,13-9+;;/t25-,26+,27?,31-,39+;2*23-,24-,25?,29+,37-/m011/s1
• InChIKey: MEOCPPFVEWHZDC-UEDZKBQKSA-N
• XLogP: 12.04
• TPSA: 529.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 43
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2275.61
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2R)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[2-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-1-[(2R)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2R)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[2-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-1-[(2R)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 159543928) is [(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2R)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[2-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-1-[(2R)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2R)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[2-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-1-[(2R)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2R)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[2-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-1-[(2R)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C=C(C)C(=O)C[C@H](CC(=O)OC(C)(C)C)C(=O)N1CC(OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1CC.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CC(OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)CC(=O)C(=C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CC(OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](COC(=O)/C=C/C=C/C)CC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of [(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2R)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[2-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-1-[(2R)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is MEOCPPFVEWHZDC-UEDZKBQKSA-N. The full InChI is InChI=1S/C39H48FN3O11S.C37H48FN3O10S.C37H46FN3O10S/c1-6-8-9-13-33(45)52-23-25(16-34(46)54-38(3,4)5)35(47)43-21-27(53-37(49)42-20-24-11-10-12-30(40)29(24)22-42)17-31(43)32(44)19-39(18-26(39)7-2)36(48)41-55(50,51)28-14-15-28;2*1-7-24-16-37(24,34(46)39-52(48,49)26-11-12-26)17-31(43)29-15-25(50-35(47)40-18-22-9-8-10-28(38)27(22)20-40)19-41(29)33(45)23(13-30(42)21(2)3)14-32(44)51-36(4,5)6/h6-13,25-28,31H,2,14-23H2,1,3-5H3,(H,41,48);8-10,23-26,29H,2,7,11-20H2,1,3-6H3,(H,39,46);7-10,23-26,29H,1-2,11-20H2,3-6H3,(H,39,46)/b8-6+,13-9+;;/t25-,26+,27?,31-,39+;2*23-,24-,25?,29+,37-/m011/s1.

What are the key properties of [(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2R)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[2-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-1-[(2R)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2R)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[2-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-1-[(2R)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 2275.61 g/mol, XLogP of 12.04, 43 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2R)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(5S)-5-[2-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-1-[(2R)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 159543928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).