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

C36H44FN3O6 — CID 58176724

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

[(3R,5S)-1-(2-anilinoacetyl)-5-[2-[(1R,2S)-1-methoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 58176724) has the molecular formula C36H44FN3O6 and a molecular weight of 633.76 g/mol. Its IUPAC name is [(3R,5S)-1-(2-anilinoacetyl)-5-[2-[(1R,2S)-1-methoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-1-(2-anilinoacetyl)-5-[2-[(1R,2S)-1-methoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 58176724
• Molecular Formula: C36H44FN3O6
• Molecular Weight: 633.76 g/mol
• Exact Mass: 633.32
• IUPAC Name: [(3R,5S)-1-(2-anilinoacetyl)-5-[2-[(1R,2S)-1-methoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]pyrrolidin-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)CNc1ccccc1)C(=O)OC
• InChI: InChI=1S/C36H44FN3O6/c1-3-4-5-6-7-9-14-26-19-36(26,34(43)45-2)20-32(41)31-18-28(23-40(31)33(42)21-38-27-15-10-8-11-16-27)46-35(44)39-22-25-13-12-17-30(37)29(25)24-39/h8-17,26,28,31,38H,3-7,18-24H2,1-2H3/b14-9-/t26-,28-,31+,36-/m1/s1
• InChIKey: HUVIOJLJKIEHGC-JFCQORDSSA-N
• XLogP: 6.02
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.76
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-1-(2-anilinoacetyl)-5-[2-[(1R,2S)-1-methoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(3R,5S)-1-(2-anilinoacetyl)-5-[2-[(1R,2S)-1-methoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 58176724) is [(3R,5S)-1-(2-anilinoacetyl)-5-[2-[(1R,2S)-1-methoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

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

The canonical SMILES for [(3R,5S)-1-(2-anilinoacetyl)-5-[2-[(1R,2S)-1-methoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]pyrrolidin-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)CNc1ccccc1)C(=O)OC.

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

The InChIKey is HUVIOJLJKIEHGC-JFCQORDSSA-N. The full InChI is InChI=1S/C36H44FN3O6/c1-3-4-5-6-7-9-14-26-19-36(26,34(43)45-2)20-32(41)31-18-28(23-40(31)33(42)21-38-27-15-10-8-11-16-27)46-35(44)39-22-25-13-12-17-30(37)29(25)24-39/h8-17,26,28,31,38H,3-7,18-24H2,1-2H3/b14-9-/t26-,28-,31+,36-/m1/s1.

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

[(3R,5S)-1-(2-anilinoacetyl)-5-[2-[(1R,2S)-1-methoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 633.76 g/mol, XLogP of 6.02, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-(2-anilinoacetyl)-5-[2-[(1R,2S)-1-methoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 58176724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).