[(3R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-5-[2-[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C38H49FN2O8 — CID 58488958

About [(3R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-5-[2-[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(3R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-5-[2-[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 58488958) has the molecular formula C38H49FN2O8 and a molecular weight of 680.81 g/mol. Its IUPAC name is [(3R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-5-[2-[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-5-[2-[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 58488958
• Molecular Formula: C38H49FN2O8
• Molecular Weight: 680.81 g/mol
• Exact Mass: 680.35
• IUPAC Name: [(3R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-5-[2-[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: C=CCCCCC[C@H](CC(=O)OC1CCCC1)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)CC1C(=O)C[C@]1(C(=O)OC)C[C@H]1C=C
• InChI: InChI=1S/C38H49FN2O8/c1-4-6-7-8-9-13-25(18-34(43)48-28-15-10-11-16-28)35(44)41-23-29(49-37(46)40-22-26-14-12-17-31(39)30(26)24-40)19-32(41)33(42)21-38(36(45)47-3)20-27(38)5-2/h4-5,12,14,17,25,27-29,32H,1-2,6-11,13,15-16,18-24H2,3H3/t25-,27-,29-,32?,38-/m1/s1
• InChIKey: UWLAXNFYSAMWCY-BAROTFGFSA-N
• XLogP: 6.20
• TPSA: 119.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.81
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-5-[2-[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(3R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-5-[2-[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 58488958) is [(3R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-5-[2-[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(3R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-5-[2-[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(3R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-5-[2-[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C=CCCCCC[C@H](CC(=O)OC1CCCC1)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)CC1C(=O)C[C@]1(C(=O)OC)C[C@H]1C=C.

What is the InChIKey of [(3R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-5-[2-[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is UWLAXNFYSAMWCY-BAROTFGFSA-N. The full InChI is InChI=1S/C38H49FN2O8/c1-4-6-7-8-9-13-25(18-34(43)48-28-15-10-11-16-28)35(44)41-23-29(49-37(46)40-22-26-14-12-17-31(39)30(26)24-40)19-32(41)33(42)21-38(36(45)47-3)20-27(38)5-2/h4-5,12,14,17,25,27-29,32H,1-2,6-11,13,15-16,18-24H2,3H3/t25-,27-,29-,32?,38-/m1/s1.

What are the key properties of [(3R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-5-[2-[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(3R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-5-[2-[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 680.81 g/mol, XLogP of 6.20, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]-5-[2-[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 58488958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).