benzyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoro-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate

C36H39FN2O8 — CID 163226423

About benzyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoro-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate

benzyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoro-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 163226423) has the molecular formula C36H39FN2O8 and a molecular weight of 646.71 g/mol. Its IUPAC name is benzyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoro-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoro-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate
• PubChem CID: 163226423
• Molecular Formula: C36H39FN2O8
• Molecular Weight: 646.71 g/mol
• Exact Mass: 646.27
• IUPAC Name: benzyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoro-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate
• SMILES: CCOC(=O)CC/C=C/COC[C@@]1(F)C[C@@H](C(=O)OCc2ccccc2)N(C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)C1
• InChI: InChI=1S/C36H39FN2O8/c1-2-45-33(41)16-10-5-11-21-44-26-36(37)22-31(35(43)46-24-27-12-6-3-7-13-27)39(25-36)32(40)23-38-34(42)28-17-19-30(20-18-28)47-29-14-8-4-9-15-29/h3-9,11-15,17-20,31H,2,10,16,21-26H2,1H3,(H,38,42)/b11-5+/t31-,36+/m0/s1
• InChIKey: KHKFDQYATTUBAL-HSDXASOISA-N
• XLogP: 5.18
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.71
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 benzyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoro-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate?

The IUPAC name of benzyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoro-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate (CID 163226423) is benzyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoro-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for benzyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoro-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate?

The canonical SMILES for benzyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoro-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate is CCOC(=O)CC/C=C/COC[C@@]1(F)C[C@@H](C(=O)OCc2ccccc2)N(C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)C1.

What is the InChIKey of benzyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoro-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate?

The InChIKey is KHKFDQYATTUBAL-HSDXASOISA-N. The full InChI is InChI=1S/C36H39FN2O8/c1-2-45-33(41)16-10-5-11-21-44-26-36(37)22-31(35(43)46-24-27-12-6-3-7-13-27)39(25-36)32(40)23-38-34(42)28-17-19-30(20-18-28)47-29-14-8-4-9-15-29/h3-9,11-15,17-20,31H,2,10,16,21-26H2,1H3,(H,38,42)/b11-5+/t31-,36+/m0/s1.

What are the key properties of benzyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoro-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate?

benzyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoro-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 646.71 g/mol, XLogP of 5.18, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoro-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 163226423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).