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

C39H44N2O5 — CID 69127104

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

methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(2-ethylbutanoyl)amino]propoxy]phenyl]propanoate (PubChem CID 69127104) has the molecular formula C39H44N2O5 and a molecular weight of 620.79 g/mol. Its IUPAC name is methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(2-ethylbutanoyl)amino]propoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(2-ethylbutanoyl)amino]propoxy]phenyl]propanoate
• PubChem CID: 69127104
• Molecular Formula: C39H44N2O5
• Molecular Weight: 620.79 g/mol
• Exact Mass: 620.33
• IUPAC Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(2-ethylbutanoyl)amino]propoxy]phenyl]propanoate
• SMILES: CCC(CC)C(=O)N(CCCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)OC)cc1)Cc1ccccc1
• InChI: InChI=1S/C39H44N2O5/c1-4-31(5-2)38(43)41(28-30-15-8-6-9-16-30)25-14-26-46-33-23-21-29(22-24-33)27-36(39(44)45-3)40-35-20-13-12-19-34(35)37(42)32-17-10-7-11-18-32/h6-13,15-24,31,36,40H,4-5,14,25-28H2,1-3H3/t36-/m0/s1
• InChIKey: KSADQNHYTGYQMI-BHVANESWSA-N
• XLogP: 7.35
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.79
LogP ≤ 5	7.35
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'}

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(2-ethylbutanoyl)amino]propoxy]phenyl]propanoate (CID 69127104) is methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(2-ethylbutanoyl)amino]propoxy]phenyl]propanoate.

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

The canonical SMILES for methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(2-ethylbutanoyl)amino]propoxy]phenyl]propanoate is CCC(CC)C(=O)N(CCCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)OC)cc1)Cc1ccccc1.

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

The InChIKey is KSADQNHYTGYQMI-BHVANESWSA-N. The full InChI is InChI=1S/C39H44N2O5/c1-4-31(5-2)38(43)41(28-30-15-8-6-9-16-30)25-14-26-46-33-23-21-29(22-24-33)27-36(39(44)45-3)40-35-20-13-12-19-34(35)37(42)32-17-10-7-11-18-32/h6-13,15-24,31,36,40H,4-5,14,25-28H2,1-3H3/t36-/m0/s1.

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

methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(2-ethylbutanoyl)amino]propoxy]phenyl]propanoate has a molecular weight of 620.79 g/mol, XLogP of 7.35, 17 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(2-ethylbutanoyl)amino]propoxy]phenyl]propanoate is sourced from PubChem (CID 69127104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).