[(5S)-5-carbamoyl-1-[(Z,2S)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-2-[[2-(3,3-difluoropyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C39H47F3N6O9S — CID 163875646

About [(5S)-5-carbamoyl-1-[(Z,2S)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-2-[[2-(3,3-difluoropyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(5S)-5-carbamoyl-1-[(Z,2S)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-2-[[2-(3,3-difluoropyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 163875646) has the molecular formula C39H47F3N6O9S and a molecular weight of 832.90 g/mol. Its IUPAC name is [(5S)-5-carbamoyl-1-[(Z,2S)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-2-[[2-(3,3-difluoropyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(5S)-5-carbamoyl-1-[(Z,2S)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-2-[[2-(3,3-difluoropyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 163875646
• Molecular Formula: C39H47F3N6O9S
• Molecular Weight: 832.90 g/mol
• Exact Mass: 832.31
• IUPAC Name: [(5S)-5-carbamoyl-1-[(Z,2S)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-2-[[2-(3,3-difluoropyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: C[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1/C=C\CCCCC[C@H](Nc1c(N2CCC(F)(F)C2)c(=O)c1=O)C(=O)N1CC(OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(N)=O
• InChI: InChI=1S/C39H47F3N6O9S/c1-38(36(53)45-58(55,56)25-12-13-25)17-23(38)9-5-3-2-4-6-11-28(44-30-31(33(50)32(30)49)46-15-14-39(41,42)21-46)35(52)48-19-24(16-29(48)34(43)51)57-37(54)47-18-22-8-7-10-27(40)26(22)20-47/h5,7-10,23-25,28-29,44H,2-4,6,11-21H2,1H3,(H2,43,51)(H,45,53)/b9-5-/t23-,24?,28+,29+,38+/m1/s1
• InChIKey: POPWTOFNDIBWDD-QNMMRARSSA-N
• XLogP: 2.80
• TPSA: 205.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.90
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-carbamoyl-1-[(Z,2S)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-2-[[2-(3,3-difluoropyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(5S)-5-carbamoyl-1-[(Z,2S)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-2-[[2-(3,3-difluoropyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 163875646) is [(5S)-5-carbamoyl-1-[(Z,2S)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-2-[[2-(3,3-difluoropyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(5S)-5-carbamoyl-1-[(Z,2S)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-2-[[2-(3,3-difluoropyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(5S)-5-carbamoyl-1-[(Z,2S)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-2-[[2-(3,3-difluoropyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1/C=C\CCCCC[C@H](Nc1c(N2CCC(F)(F)C2)c(=O)c1=O)C(=O)N1CC(OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(N)=O.

What is the InChIKey of [(5S)-5-carbamoyl-1-[(Z,2S)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-2-[[2-(3,3-difluoropyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is POPWTOFNDIBWDD-QNMMRARSSA-N. The full InChI is InChI=1S/C39H47F3N6O9S/c1-38(36(53)45-58(55,56)25-12-13-25)17-23(38)9-5-3-2-4-6-11-28(44-30-31(33(50)32(30)49)46-15-14-39(41,42)21-46)35(52)48-19-24(16-29(48)34(43)51)57-37(54)47-18-22-8-7-10-27(40)26(22)20-47/h5,7-10,23-25,28-29,44H,2-4,6,11-21H2,1H3,(H2,43,51)(H,45,53)/b9-5-/t23-,24?,28+,29+,38+/m1/s1.

What are the key properties of [(5S)-5-carbamoyl-1-[(Z,2S)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-2-[[2-(3,3-difluoropyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(5S)-5-carbamoyl-1-[(Z,2S)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-2-[[2-(3,3-difluoropyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 832.90 g/mol, XLogP of 2.80, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-carbamoyl-1-[(Z,2S)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-2-[[2-(3,3-difluoropyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 163875646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).