methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(2-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoate

C35H33FN2O5 — CID 69127754

About methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(2-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoate

methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(2-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoate (PubChem CID 69127754) has the molecular formula C35H33FN2O5 and a molecular weight of 580.66 g/mol. Its IUPAC name is methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(2-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(2-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoate
• PubChem CID: 69127754
• Molecular Formula: C35H33FN2O5
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.24
• IUPAC Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(2-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoate
• SMILES: C=CC(=O)N(CCCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)OC)cc1)c1ccccc1F
• InChI: InChI=1S/C35H33FN2O5/c1-3-33(39)38(32-17-10-8-15-29(32)36)22-11-23-43-27-20-18-25(19-21-27)24-31(35(41)42-2)37-30-16-9-7-14-28(30)34(40)26-12-5-4-6-13-26/h3-10,12-21,31,37H,1,11,22-24H2,2H3/t31-/m0/s1
• InChIKey: AKIYALAAVCOSQM-HKBQPEDESA-N
• XLogP: 6.24
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(2-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(2-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoate (CID 69127754) is methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(2-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(2-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(2-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoate is C=CC(=O)N(CCCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)OC)cc1)c1ccccc1F.

What is the InChIKey of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(2-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoate?

The InChIKey is AKIYALAAVCOSQM-HKBQPEDESA-N. The full InChI is InChI=1S/C35H33FN2O5/c1-3-33(39)38(32-17-10-8-15-29(32)36)22-11-23-43-27-20-18-25(19-21-27)24-31(35(41)42-2)37-30-16-9-7-14-28(30)34(40)26-12-5-4-6-13-26/h3-10,12-21,31,37H,1,11,22-24H2,2H3/t31-/m0/s1.

What are the key properties of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(2-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoate?

methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(2-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoate has a molecular weight of 580.66 g/mol, XLogP of 6.24, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(2-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoate is sourced from PubChem (CID 69127754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).