methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3,3-dimethylbutanoyl)amino]ethoxy]phenyl]propanoate

C38H42N2O5 — CID 69126490

About methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3,3-dimethylbutanoyl)amino]ethoxy]phenyl]propanoate

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3,3-dimethylbutanoyl)amino]ethoxy]phenyl]propanoate (PubChem CID 69126490) has the molecular formula C38H42N2O5 and a molecular weight of 606.76 g/mol. Its IUPAC name is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3,3-dimethylbutanoyl)amino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3,3-dimethylbutanoyl)amino]ethoxy]phenyl]propanoate
• PubChem CID: 69126490
• Molecular Formula: C38H42N2O5
• Molecular Weight: 606.76 g/mol
• Exact Mass: 606.31
• IUPAC Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3,3-dimethylbutanoyl)amino]ethoxy]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OCCN(Cc2ccccc2)C(=O)CC(C)(C)C)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C38H42N2O5/c1-38(2,3)26-35(41)40(27-29-13-7-5-8-14-29)23-24-45-31-21-19-28(20-22-31)25-34(37(43)44-4)39-33-18-12-11-17-32(33)36(42)30-15-9-6-10-16-30/h5-22,34,39H,23-27H2,1-4H3/t34-/m0/s1
• InChIKey: BLBTVPMGOLXRGV-UMSFTDKQSA-N
• XLogP: 6.96
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.76
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'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3,3-dimethylbutanoyl)amino]ethoxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3,3-dimethylbutanoyl)amino]ethoxy]phenyl]propanoate (CID 69126490) is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3,3-dimethylbutanoyl)amino]ethoxy]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3,3-dimethylbutanoyl)amino]ethoxy]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3,3-dimethylbutanoyl)amino]ethoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCN(Cc2ccccc2)C(=O)CC(C)(C)C)cc1)Nc1ccccc1C(=O)c1ccccc1.

What is the InChIKey of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3,3-dimethylbutanoyl)amino]ethoxy]phenyl]propanoate?

The InChIKey is BLBTVPMGOLXRGV-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H42N2O5/c1-38(2,3)26-35(41)40(27-29-13-7-5-8-14-29)23-24-45-31-21-19-28(20-22-31)25-34(37(43)44-4)39-33-18-12-11-17-32(33)36(42)30-15-9-6-10-16-30/h5-22,34,39H,23-27H2,1-4H3/t34-/m0/s1.

What are the key properties of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3,3-dimethylbutanoyl)amino]ethoxy]phenyl]propanoate?

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3,3-dimethylbutanoyl)amino]ethoxy]phenyl]propanoate has a molecular weight of 606.76 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-[2-[benzyl(3,3-dimethylbutanoyl)amino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 69126490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).