[(3R,5S)-5-[2-[(1R,2S)-1-ethoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]-1-propanoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C32H43FN2O6 — CID 58176854

About [(3R,5S)-5-[2-[(1R,2S)-1-ethoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]-1-propanoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-5-[2-[(1R,2S)-1-ethoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]-1-propanoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 58176854) has the molecular formula C32H43FN2O6 and a molecular weight of 570.70 g/mol. Its IUPAC name is [(3R,5S)-5-[2-[(1R,2S)-1-ethoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]-1-propanoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[2-[(1R,2S)-1-ethoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]-1-propanoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 58176854
• Molecular Formula: C32H43FN2O6
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.31
• IUPAC Name: [(3R,5S)-5-[2-[(1R,2S)-1-ethoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]-1-propanoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: CCCCCC/C=C\[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)CC)C(=O)OCC
• InChI: InChI=1S/C32H43FN2O6/c1-4-7-8-9-10-11-14-23-17-32(23,30(38)40-6-3)18-28(36)27-16-24(20-35(27)29(37)5-2)41-31(39)34-19-22-13-12-15-26(33)25(22)21-34/h11-15,23-24,27H,4-10,16-21H2,1-3H3/b14-11-/t23-,24-,27+,32-/m1/s1
• InChIKey: WLUYMXFYQZJIFB-UAVUYZFGSA-N
• XLogP: 5.71
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[2-[(1R,2S)-1-ethoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]-1-propanoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(3R,5S)-5-[2-[(1R,2S)-1-ethoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]-1-propanoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 58176854) is [(3R,5S)-5-[2-[(1R,2S)-1-ethoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]-1-propanoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(3R,5S)-5-[2-[(1R,2S)-1-ethoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]-1-propanoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(3R,5S)-5-[2-[(1R,2S)-1-ethoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]-1-propanoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is CCCCCC/C=C\[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)CC)C(=O)OCC.

What is the InChIKey of [(3R,5S)-5-[2-[(1R,2S)-1-ethoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]-1-propanoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is WLUYMXFYQZJIFB-UAVUYZFGSA-N. The full InChI is InChI=1S/C32H43FN2O6/c1-4-7-8-9-10-11-14-23-17-32(23,30(38)40-6-3)18-28(36)27-16-24(20-35(27)29(37)5-2)41-31(39)34-19-22-13-12-15-26(33)25(22)21-34/h11-15,23-24,27H,4-10,16-21H2,1-3H3/b14-11-/t23-,24-,27+,32-/m1/s1.

What are the key properties of [(3R,5S)-5-[2-[(1R,2S)-1-ethoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]-1-propanoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(3R,5S)-5-[2-[(1R,2S)-1-ethoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]-1-propanoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 570.70 g/mol, XLogP of 5.71, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[2-[(1R,2S)-1-ethoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]-1-propanoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 58176854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).