methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(3-phenylprop-2-ynoyl)amino]propoxy]phenyl]propanoate

C42H38N2O5 — CID 69125875

About methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(3-phenylprop-2-ynoyl)amino]propoxy]phenyl]propanoate

methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(3-phenylprop-2-ynoyl)amino]propoxy]phenyl]propanoate (PubChem CID 69125875) has the molecular formula C42H38N2O5 and a molecular weight of 650.78 g/mol. Its IUPAC name is methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(3-phenylprop-2-ynoyl)amino]propoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(3-phenylprop-2-ynoyl)amino]propoxy]phenyl]propanoate
• PubChem CID: 69125875
• Molecular Formula: C42H38N2O5
• Molecular Weight: 650.78 g/mol
• Exact Mass: 650.28
• IUPAC Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(3-phenylprop-2-ynoyl)amino]propoxy]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OCCCN(Cc2ccccc2)C(=O)C#Cc2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C42H38N2O5/c1-48-42(47)39(43-38-21-12-11-20-37(38)41(46)35-18-9-4-10-19-35)30-33-22-25-36(26-23-33)49-29-13-28-44(31-34-16-7-3-8-17-34)40(45)27-24-32-14-5-2-6-15-32/h2-12,14-23,25-26,39,43H,13,28-31H2,1H3/t39-/m0/s1
• InChIKey: MAIFKNRNHAMLDU-KDXMTYKHSA-N
• XLogP: 6.96
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.78
LogP ≤ 5	6.96
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(3-phenylprop-2-ynoyl)amino]propoxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(3-phenylprop-2-ynoyl)amino]propoxy]phenyl]propanoate (CID 69125875) is methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(3-phenylprop-2-ynoyl)amino]propoxy]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(3-phenylprop-2-ynoyl)amino]propoxy]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(3-phenylprop-2-ynoyl)amino]propoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCCN(Cc2ccccc2)C(=O)C#Cc2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1.

What is the InChIKey of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(3-phenylprop-2-ynoyl)amino]propoxy]phenyl]propanoate?

The InChIKey is MAIFKNRNHAMLDU-KDXMTYKHSA-N. The full InChI is InChI=1S/C42H38N2O5/c1-48-42(47)39(43-38-21-12-11-20-37(38)41(46)35-18-9-4-10-19-35)30-33-22-25-36(26-23-33)49-29-13-28-44(31-34-16-7-3-8-17-34)40(45)27-24-32-14-5-2-6-15-32/h2-12,14-23,25-26,39,43H,13,28-31H2,1H3/t39-/m0/s1.

What are the key properties of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(3-phenylprop-2-ynoyl)amino]propoxy]phenyl]propanoate?

methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(3-phenylprop-2-ynoyl)amino]propoxy]phenyl]propanoate has a molecular weight of 650.78 g/mol, XLogP of 6.96, 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-[benzyl(3-phenylprop-2-ynoyl)amino]propoxy]phenyl]propanoate is sourced from PubChem (CID 69125875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).