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

C34H41FN4O10S — CID 58491811

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

[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-methyl-3-[methyl-[(2R)-5-oxooxolane-2-carbonyl]amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 58491811) has the molecular formula C34H41FN4O10S and a molecular weight of 716.78 g/mol. Its IUPAC name is [(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-methyl-3-[methyl-[(2R)-5-oxooxolane-2-carbonyl]amino]propanoyl]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-methyl-3-[methyl-[(2R)-5-oxooxolane-2-carbonyl]amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 58491811
• Molecular Formula: C34H41FN4O10S
• Molecular Weight: 716.78 g/mol
• Exact Mass: 716.25
• IUPAC Name: [(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-methyl-3-[methyl-[(2R)-5-oxooxolane-2-carbonyl]amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CC(OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@@H](C)CN(C)C(=O)[C@H]1CCC(=O)O1)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C34H41FN4O10S/c1-4-21-13-34(21,32(44)36-50(46,47)23-8-9-23)14-27(40)26-12-22(48-33(45)38-16-20-6-5-7-25(35)24(20)18-38)17-39(26)30(42)19(2)15-37(3)31(43)28-10-11-29(41)49-28/h4-7,19,21-23,26,28H,1,8-18H2,2-3H3,(H,36,44)/t19-,21+,22?,26-,28+,34+/m0/s1
• InChIKey: FENGAIBKIGBPHL-MTSWSLTASA-N
• XLogP: 1.81
• TPSA: 176.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.78
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-methyl-3-[methyl-[(2R)-5-oxooxolane-2-carbonyl]amino]propanoyl]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-methyl-3-[methyl-[(2R)-5-oxooxolane-2-carbonyl]amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 58491811) is [(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-methyl-3-[methyl-[(2R)-5-oxooxolane-2-carbonyl]amino]propanoyl]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-methyl-3-[methyl-[(2R)-5-oxooxolane-2-carbonyl]amino]propanoyl]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-methyl-3-[methyl-[(2R)-5-oxooxolane-2-carbonyl]amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CC(OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@@H](C)CN(C)C(=O)[C@H]1CCC(=O)O1)C(=O)NS(=O)(=O)C1CC1.

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

The InChIKey is FENGAIBKIGBPHL-MTSWSLTASA-N. The full InChI is InChI=1S/C34H41FN4O10S/c1-4-21-13-34(21,32(44)36-50(46,47)23-8-9-23)14-27(40)26-12-22(48-33(45)38-16-20-6-5-7-25(35)24(20)18-38)17-39(26)30(42)19(2)15-37(3)31(43)28-10-11-29(41)49-28/h4-7,19,21-23,26,28H,1,8-18H2,2-3H3,(H,36,44)/t19-,21+,22?,26-,28+,34+/m0/s1.

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

[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-methyl-3-[methyl-[(2R)-5-oxooxolane-2-carbonyl]amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 716.78 g/mol, XLogP of 1.81, 12 rotatable bonds, 1 hydrogen bond donors, and 10 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-methyl-3-[methyl-[(2R)-5-oxooxolane-2-carbonyl]amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 58491811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).