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

C31H42FN3O6 — CID 58177121

About [(3R,5S)-1-(2-aminoacetyl)-5-[2-[(1R,2S)-1-ethoxycarbonyl-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-ethoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 58177121) has the molecular formula C31H42FN3O6 and a molecular weight of 571.69 g/mol. Its IUPAC name is [(3R,5S)-1-(2-aminoacetyl)-5-[2-[(1R,2S)-1-ethoxycarbonyl-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-ethoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 58177121
• Molecular Formula: C31H42FN3O6
• Molecular Weight: 571.69 g/mol
• Exact Mass: 571.31
• IUPAC Name: [(3R,5S)-1-(2-aminoacetyl)-5-[2-[(1R,2S)-1-ethoxycarbonyl-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)OCC
• InChI: InChI=1S/C31H42FN3O6/c1-3-5-6-7-8-9-12-22-15-31(22,29(38)40-4-2)16-27(36)26-14-23(19-35(26)28(37)17-33)41-30(39)34-18-21-11-10-13-25(32)24(21)20-34/h9-13,22-23,26H,3-8,14-20,33H2,1-2H3/b12-9-/t22-,23-,26+,31-/m1/s1
• InChIKey: UTPXENVTTCDQPV-OIJROCMHSA-N
• XLogP: 4.26
• TPSA: 119.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.69
LogP ≤ 5	4.26
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-ethoxycarbonyl-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-ethoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 58177121) is [(3R,5S)-1-(2-aminoacetyl)-5-[2-[(1R,2S)-1-ethoxycarbonyl-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-ethoxycarbonyl-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-ethoxycarbonyl-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)OCC.

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

The InChIKey is UTPXENVTTCDQPV-OIJROCMHSA-N. The full InChI is InChI=1S/C31H42FN3O6/c1-3-5-6-7-8-9-12-22-15-31(22,29(38)40-4-2)16-27(36)26-14-23(19-35(26)28(37)17-33)41-30(39)34-18-21-11-10-13-25(32)24(21)20-34/h9-13,22-23,26H,3-8,14-20,33H2,1-2H3/b12-9-/t22-,23-,26+,31-/m1/s1.

What are the key properties of [(3R,5S)-1-(2-aminoacetyl)-5-[2-[(1R,2S)-1-ethoxycarbonyl-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-ethoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 571.69 g/mol, XLogP of 4.26, 13 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-ethoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 58177121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).