ethyl (2R)-2-[4-(N-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate

C28H30FN3O6 — CID 149431744

About ethyl (2R)-2-[4-(N-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate

ethyl (2R)-2-[4-(N-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate (PubChem CID 149431744) has the molecular formula C28H30FN3O6 and a molecular weight of 523.56 g/mol. Its IUPAC name is ethyl (2R)-2-[4-(N-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[4-(N-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
• PubChem CID: 149431744
• Molecular Formula: C28H30FN3O6
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.21
• IUPAC Name: ethyl (2R)-2-[4-(N-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
• SMILES: [H]/N=C(\NC(=O)c1ccccc1)c1ccc(N[C@@H](C(=O)OCC)c2cc(OCC)c(OCCO)cc2F)cc1
• InChI: InChI=1S/C28H30FN3O6/c1-3-36-23-16-21(22(29)17-24(23)38-15-14-33)25(28(35)37-4-2)31-20-12-10-18(11-13-20)26(30)32-27(34)19-8-6-5-7-9-19/h5-13,16-17,25,31,33H,3-4,14-15H2,1-2H3,(H2,30,32,34)/t25-/m1/s1
• InChIKey: SZVXFIATBBBFJY-RUZDIDTESA-N
• XLogP: 4.07
• TPSA: 129.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4-(N-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate?

The IUPAC name of ethyl (2R)-2-[4-(N-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate (CID 149431744) is ethyl (2R)-2-[4-(N-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate.

What is the SMILES notation for ethyl (2R)-2-[4-(N-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate?

The canonical SMILES for ethyl (2R)-2-[4-(N-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate is [H]/N=C(\NC(=O)c1ccccc1)c1ccc(N[C@@H](C(=O)OCC)c2cc(OCC)c(OCCO)cc2F)cc1.

What is the InChIKey of ethyl (2R)-2-[4-(N-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate?

The InChIKey is SZVXFIATBBBFJY-RUZDIDTESA-N. The full InChI is InChI=1S/C28H30FN3O6/c1-3-36-23-16-21(22(29)17-24(23)38-15-14-33)25(28(35)37-4-2)31-20-12-10-18(11-13-20)26(30)32-27(34)19-8-6-5-7-9-19/h5-13,16-17,25,31,33H,3-4,14-15H2,1-2H3,(H2,30,32,34)/t25-/m1/s1.

What are the key properties of ethyl (2R)-2-[4-(N-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate?

ethyl (2R)-2-[4-(N-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate has a molecular weight of 523.56 g/mol, XLogP of 4.07, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[4-(N-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate is sourced from PubChem (CID 149431744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).