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

C30H40FN3O6 — CID 58176518

About [(3R,5S)-1-(2-aminoacetyl)-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-aminoacetyl)-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 58176518) has the molecular formula C30H40FN3O6 and a molecular weight of 557.66 g/mol. Its IUPAC name is [(3R,5S)-1-(2-aminoacetyl)-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-aminoacetyl)-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: 58176518
• Molecular Formula: C30H40FN3O6
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.29
• IUPAC Name: [(3R,5S)-1-(2-aminoacetyl)-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)CN)C(=O)OC
• InChI: InChI=1S/C30H40FN3O6/c1-3-4-5-6-7-8-11-21-14-30(21,28(37)39-2)15-26(35)25-13-22(18-34(25)27(36)16-32)40-29(38)33-17-20-10-9-12-24(31)23(20)19-33/h8-12,21-22,25H,3-7,13-19,32H2,1-2H3/b11-8-/t21-,22-,25+,30-/m1/s1
• InChIKey: ISDSLACZMRFTBF-TZPKPWEISA-N
• XLogP: 3.87
• TPSA: 119.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	3.87
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-aminoacetyl)-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-aminoacetyl)-5-[2-[(1R,2S)-1-methoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 58176518) is [(3R,5S)-1-(2-aminoacetyl)-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-aminoacetyl)-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-aminoacetyl)-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)CN)C(=O)OC.

What is the InChIKey of [(3R,5S)-1-(2-aminoacetyl)-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 ISDSLACZMRFTBF-TZPKPWEISA-N. The full InChI is InChI=1S/C30H40FN3O6/c1-3-4-5-6-7-8-11-21-14-30(21,28(37)39-2)15-26(35)25-13-22(18-34(25)27(36)16-32)40-29(38)33-17-20-10-9-12-24(31)23(20)19-33/h8-12,21-22,25H,3-7,13-19,32H2,1-2H3/b11-8-/t21-,22-,25+,30-/m1/s1.

What are the key properties of [(3R,5S)-1-(2-aminoacetyl)-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-aminoacetyl)-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 557.66 g/mol, XLogP of 3.87, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-(2-aminoacetyl)-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 58176518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).