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

C37H38N2O6 — CID 69125619

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

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclobutanecarbonyl)-3-methoxyanilino]ethoxy]phenyl]propanoate (PubChem CID 69125619) has the molecular formula C37H38N2O6 and a molecular weight of 606.72 g/mol. Its IUPAC name is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclobutanecarbonyl)-3-methoxyanilino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclobutanecarbonyl)-3-methoxyanilino]ethoxy]phenyl]propanoate
• PubChem CID: 69125619
• Molecular Formula: C37H38N2O6
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.27
• IUPAC Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclobutanecarbonyl)-3-methoxyanilino]ethoxy]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OCCN(C(=O)C2CCC2)c2cccc(OC)c2)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C37H38N2O6/c1-43-31-15-9-14-29(25-31)39(36(41)28-12-8-13-28)22-23-45-30-20-18-26(19-21-30)24-34(37(42)44-2)38-33-17-7-6-16-32(33)35(40)27-10-4-3-5-11-27/h3-7,9-11,14-21,25,28,34,38H,8,12-13,22-24H2,1-2H3/t34-/m0/s1
• InChIKey: QLYSOFRLVLCFJR-UMSFTDKQSA-N
• XLogP: 6.33
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	6.33
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-(cyclobutanecarbonyl)-3-methoxyanilino]ethoxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclobutanecarbonyl)-3-methoxyanilino]ethoxy]phenyl]propanoate (CID 69125619) is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclobutanecarbonyl)-3-methoxyanilino]ethoxy]phenyl]propanoate.

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

The canonical SMILES for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclobutanecarbonyl)-3-methoxyanilino]ethoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCN(C(=O)C2CCC2)c2cccc(OC)c2)cc1)Nc1ccccc1C(=O)c1ccccc1.

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

The InChIKey is QLYSOFRLVLCFJR-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H38N2O6/c1-43-31-15-9-14-29(25-31)39(36(41)28-12-8-13-28)22-23-45-30-20-18-26(19-21-30)24-34(37(42)44-2)38-33-17-7-6-16-32(33)35(40)27-10-4-3-5-11-27/h3-7,9-11,14-21,25,28,34,38H,8,12-13,22-24H2,1-2H3/t34-/m0/s1.

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

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclobutanecarbonyl)-3-methoxyanilino]ethoxy]phenyl]propanoate has a molecular weight of 606.72 g/mol, XLogP of 6.33, 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-(cyclobutanecarbonyl)-3-methoxyanilino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 69125619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).