2-[[4-[[N-[(4-methoxyphenyl)methyl]-4-methylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C35H38N2O4S — CID 20699328

About 2-[[4-[[N-[(4-methoxyphenyl)methyl]-4-methylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-[[N-[(4-methoxyphenyl)methyl]-4-methylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 20699328) has the molecular formula C35H38N2O4S and a molecular weight of 582.77 g/mol. Its IUPAC name is 2-[[4-[[N-[(4-methoxyphenyl)methyl]-4-methylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[N-[(4-methoxyphenyl)methyl]-4-methylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 20699328
• Molecular Formula: C35H38N2O4S
• Molecular Weight: 582.77 g/mol
• Exact Mass: 582.26
• IUPAC Name: 2-[[4-[[N-[(4-methoxyphenyl)methyl]-4-methylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: COc1ccc(CN(Cc2ccc(C(=O)NC(CCSC)C(=O)O)c(-c3ccccc3C)c2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C35H38N2O4S/c1-24-9-14-28(15-10-24)37(22-26-11-16-29(41-3)17-12-26)23-27-13-18-31(32(21-27)30-8-6-5-7-25(30)2)34(38)36-33(35(39)40)19-20-42-4/h5-18,21,33H,19-20,22-23H2,1-4H3,(H,36,38)(H,39,40)
• InChIKey: BLOMEJYUOIOYFO-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.77
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[N-[(4-methoxyphenyl)methyl]-4-methylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[4-[[N-[(4-methoxyphenyl)methyl]-4-methylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 20699328) is 2-[[4-[[N-[(4-methoxyphenyl)methyl]-4-methylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[4-[[N-[(4-methoxyphenyl)methyl]-4-methylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[4-[[N-[(4-methoxyphenyl)methyl]-4-methylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is COc1ccc(CN(Cc2ccc(C(=O)NC(CCSC)C(=O)O)c(-c3ccccc3C)c2)c2ccc(C)cc2)cc1.

What is the InChIKey of 2-[[4-[[N-[(4-methoxyphenyl)methyl]-4-methylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is BLOMEJYUOIOYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O4S/c1-24-9-14-28(15-10-24)37(22-26-11-16-29(41-3)17-12-26)23-27-13-18-31(32(21-27)30-8-6-5-7-25(30)2)34(38)36-33(35(39)40)19-20-42-4/h5-18,21,33H,19-20,22-23H2,1-4H3,(H,36,38)(H,39,40).

What are the key properties of 2-[[4-[[N-[(4-methoxyphenyl)methyl]-4-methylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[4-[[N-[(4-methoxyphenyl)methyl]-4-methylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 582.77 g/mol, XLogP of 7.12, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[N-[(4-methoxyphenyl)methyl]-4-methylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 20699328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).