methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-phenylanilino)ethoxy]phenyl]propanoate

C37H34N2O4 — CID 69127076

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

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-phenylanilino)ethoxy]phenyl]propanoate (PubChem CID 69127076) has the molecular formula C37H34N2O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-phenylanilino)ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-phenylanilino)ethoxy]phenyl]propanoate
• PubChem CID: 69127076
• Molecular Formula: C37H34N2O4
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.25
• IUPAC Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-phenylanilino)ethoxy]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OCCN(c2ccccc2)c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C37H34N2O4/c1-42-37(41)35(38-34-20-12-11-19-33(34)36(40)29-13-5-2-6-14-29)27-28-21-23-32(24-22-28)43-26-25-39(30-15-7-3-8-16-30)31-17-9-4-10-18-31/h2-24,35,38H,25-27H2,1H3/t35-/m0/s1
• InChIKey: CHMXIEYXZHCDLM-DHUJRADRSA-N
• XLogP: 7.33
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	7.33
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-phenylanilino)ethoxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-phenylanilino)ethoxy]phenyl]propanoate (CID 69127076) is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-phenylanilino)ethoxy]phenyl]propanoate.

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

The canonical SMILES for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-phenylanilino)ethoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCN(c2ccccc2)c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1.

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

The InChIKey is CHMXIEYXZHCDLM-DHUJRADRSA-N. The full InChI is InChI=1S/C37H34N2O4/c1-42-37(41)35(38-34-20-12-11-19-33(34)36(40)29-13-5-2-6-14-29)27-28-21-23-32(24-22-28)43-26-25-39(30-15-7-3-8-16-30)31-17-9-4-10-18-31/h2-24,35,38H,25-27H2,1H3/t35-/m0/s1.

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

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-phenylanilino)ethoxy]phenyl]propanoate has a molecular weight of 570.69 g/mol, XLogP of 7.33, 13 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-phenylanilino)ethoxy]phenyl]propanoate is sourced from PubChem (CID 69127076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).