methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]ethoxy]phenyl]propanoate

C36H37FN2O5 — CID 69126893

About methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]ethoxy]phenyl]propanoate

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]ethoxy]phenyl]propanoate (PubChem CID 69126893) has the molecular formula C36H37FN2O5 and a molecular weight of 596.70 g/mol. Its IUPAC name is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]ethoxy]phenyl]propanoate
• PubChem CID: 69126893
• Molecular Formula: C36H37FN2O5
• Molecular Weight: 596.70 g/mol
• Exact Mass: 596.27
• IUPAC Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]ethoxy]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OCCN(C(=O)C(C)(C)C)c2cccc(F)c2)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C36H37FN2O5/c1-36(2,3)35(42)39(28-14-10-13-27(37)24-28)21-22-44-29-19-17-25(18-20-29)23-32(34(41)43-4)38-31-16-9-8-15-30(31)33(40)26-11-6-5-7-12-26/h5-20,24,32,38H,21-23H2,1-4H3/t32-/m0/s1
• InChIKey: REOZLWPLADSJDX-YTTGMZPUSA-N
• XLogP: 6.71
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.70
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]ethoxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]ethoxy]phenyl]propanoate (CID 69126893) is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]ethoxy]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]ethoxy]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]ethoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCN(C(=O)C(C)(C)C)c2cccc(F)c2)cc1)Nc1ccccc1C(=O)c1ccccc1.

What is the InChIKey of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]ethoxy]phenyl]propanoate?

The InChIKey is REOZLWPLADSJDX-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H37FN2O5/c1-36(2,3)35(42)39(28-14-10-13-27(37)24-28)21-22-44-29-19-17-25(18-20-29)23-32(34(41)43-4)38-31-16-9-8-15-30(31)33(40)26-11-6-5-7-12-26/h5-20,24,32,38H,21-23H2,1-4H3/t32-/m0/s1.

What are the key properties of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]ethoxy]phenyl]propanoate?

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]ethoxy]phenyl]propanoate has a molecular weight of 596.70 g/mol, XLogP of 6.71, 12 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-[2-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 69126893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).