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

C36H36N2O6 — CID 69126778

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

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopropanecarbonyl)-3-methoxyanilino]ethoxy]phenyl]propanoate (PubChem CID 69126778) has the molecular formula C36H36N2O6 and a molecular weight of 592.69 g/mol. Its IUPAC name is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopropanecarbonyl)-3-methoxyanilino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopropanecarbonyl)-3-methoxyanilino]ethoxy]phenyl]propanoate
• PubChem CID: 69126778
• Molecular Formula: C36H36N2O6
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.26
• IUPAC Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopropanecarbonyl)-3-methoxyanilino]ethoxy]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OCCN(C(=O)C2CC2)c2cccc(OC)c2)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C36H36N2O6/c1-42-30-12-8-11-28(24-30)38(35(40)27-17-18-27)21-22-44-29-19-15-25(16-20-29)23-33(36(41)43-2)37-32-14-7-6-13-31(32)34(39)26-9-4-3-5-10-26/h3-16,19-20,24,27,33,37H,17-18,21-23H2,1-2H3/t33-/m0/s1
• InChIKey: FWDGSXOSMSGHJD-XIFFEERXSA-N
• XLogP: 5.94
• TPSA: 94.17 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	592.69
LogP ≤ 5	5.94
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 (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopropanecarbonyl)-3-methoxyanilino]ethoxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopropanecarbonyl)-3-methoxyanilino]ethoxy]phenyl]propanoate (CID 69126778) is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopropanecarbonyl)-3-methoxyanilino]ethoxy]phenyl]propanoate.

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

The canonical SMILES for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopropanecarbonyl)-3-methoxyanilino]ethoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCN(C(=O)C2CC2)c2cccc(OC)c2)cc1)Nc1ccccc1C(=O)c1ccccc1.

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

The InChIKey is FWDGSXOSMSGHJD-XIFFEERXSA-N. The full InChI is InChI=1S/C36H36N2O6/c1-42-30-12-8-11-28(24-30)38(35(40)27-17-18-27)21-22-44-29-19-15-25(16-20-29)23-33(36(41)43-2)37-32-14-7-6-13-31(32)34(39)26-9-4-3-5-10-26/h3-16,19-20,24,27,33,37H,17-18,21-23H2,1-2H3/t33-/m0/s1.

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

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopropanecarbonyl)-3-methoxyanilino]ethoxy]phenyl]propanoate has a molecular weight of 592.69 g/mol, XLogP of 5.94, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopropanecarbonyl)-3-methoxyanilino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 69126778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).