methyl 2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylpropanoyl)-4-methylsulfanylanilino]ethoxy]phenyl]propanoate

C36H38N2O5S — CID 69143008

About methyl 2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylpropanoyl)-4-methylsulfanylanilino]ethoxy]phenyl]propanoate

methyl 2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylpropanoyl)-4-methylsulfanylanilino]ethoxy]phenyl]propanoate (PubChem CID 69143008) has the molecular formula C36H38N2O5S and a molecular weight of 610.78 g/mol. Its IUPAC name is methyl 2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylpropanoyl)-4-methylsulfanylanilino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylpropanoyl)-4-methylsulfanylanilino]ethoxy]phenyl]propanoate
• PubChem CID: 69143008
• Molecular Formula: C36H38N2O5S
• Molecular Weight: 610.78 g/mol
• Exact Mass: 610.25
• IUPAC Name: methyl 2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylpropanoyl)-4-methylsulfanylanilino]ethoxy]phenyl]propanoate
• SMILES: COC(=O)C(Cc1ccc(OCCN(C(=O)C(C)C)c2ccc(SC)cc2)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C36H38N2O5S/c1-25(2)35(40)38(28-16-20-30(44-4)21-17-28)22-23-43-29-18-14-26(15-19-29)24-33(36(41)42-3)37-32-13-9-8-12-31(32)34(39)27-10-6-5-7-11-27/h5-21,25,33,37H,22-24H2,1-4H3
• InChIKey: ROADDELNLFYWBS-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.78
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylpropanoyl)-4-methylsulfanylanilino]ethoxy]phenyl]propanoate?

The IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylpropanoyl)-4-methylsulfanylanilino]ethoxy]phenyl]propanoate (CID 69143008) is methyl 2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylpropanoyl)-4-methylsulfanylanilino]ethoxy]phenyl]propanoate.

What is the SMILES notation for methyl 2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylpropanoyl)-4-methylsulfanylanilino]ethoxy]phenyl]propanoate?

The canonical SMILES for methyl 2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylpropanoyl)-4-methylsulfanylanilino]ethoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(OCCN(C(=O)C(C)C)c2ccc(SC)cc2)cc1)Nc1ccccc1C(=O)c1ccccc1.

What is the InChIKey of methyl 2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylpropanoyl)-4-methylsulfanylanilino]ethoxy]phenyl]propanoate?

The InChIKey is ROADDELNLFYWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O5S/c1-25(2)35(40)38(28-16-20-30(44-4)21-17-28)22-23-43-29-18-14-26(15-19-29)24-33(36(41)42-3)37-32-13-9-8-12-31(32)34(39)27-10-6-5-7-11-27/h5-21,25,33,37H,22-24H2,1-4H3.

What are the key properties of methyl 2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylpropanoyl)-4-methylsulfanylanilino]ethoxy]phenyl]propanoate?

methyl 2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylpropanoyl)-4-methylsulfanylanilino]ethoxy]phenyl]propanoate has a molecular weight of 610.78 g/mol, XLogP of 6.90, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylpropanoyl)-4-methylsulfanylanilino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 69143008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).