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

C36H36N2O5 — CID 69127596

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

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(2-methylprop-2-enoyl)amino]ethoxy]phenyl]propanoate (PubChem CID 69127596) has the molecular formula C36H36N2O5 and a molecular weight of 576.69 g/mol. Its IUPAC name is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(2-methylprop-2-enoyl)amino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(2-methylprop-2-enoyl)amino]ethoxy]phenyl]propanoate
• PubChem CID: 69127596
• Molecular Formula: C36H36N2O5
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.26
• IUPAC Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(2-methylprop-2-enoyl)amino]ethoxy]phenyl]propanoate
• SMILES: C=C(C)C(=O)N(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)OC)cc1)Cc1ccccc1
• InChI: InChI=1S/C36H36N2O5/c1-26(2)35(40)38(25-28-12-6-4-7-13-28)22-23-43-30-20-18-27(19-21-30)24-33(36(41)42-3)37-32-17-11-10-16-31(32)34(39)29-14-8-5-9-15-29/h4-21,33,37H,1,22-25H2,2-3H3/t33-/m0/s1
• InChIKey: PBBPBVZODHJUAT-XIFFEERXSA-N
• XLogP: 6.10
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	6.10
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(2-methylprop-2-enoyl)amino]ethoxy]phenyl]propanoate (CID 69127596) is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(2-methylprop-2-enoyl)amino]ethoxy]phenyl]propanoate.

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

The canonical SMILES for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(2-methylprop-2-enoyl)amino]ethoxy]phenyl]propanoate is C=C(C)C(=O)N(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)OC)cc1)Cc1ccccc1.

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

The InChIKey is PBBPBVZODHJUAT-XIFFEERXSA-N. The full InChI is InChI=1S/C36H36N2O5/c1-26(2)35(40)38(25-28-12-6-4-7-13-28)22-23-43-30-20-18-27(19-21-30)24-33(36(41)42-3)37-32-17-11-10-16-31(32)34(39)29-14-8-5-9-15-29/h4-21,33,37H,1,22-25H2,2-3H3/t33-/m0/s1.

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

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(2-methylprop-2-enoyl)amino]ethoxy]phenyl]propanoate has a molecular weight of 576.69 g/mol, XLogP of 6.10, 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(2-methylprop-2-enoyl)amino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 69127596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).