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

C35H34N2O5 — CID 69125904

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

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate (PubChem CID 69125904) has the molecular formula C35H34N2O5 and a molecular weight of 562.67 g/mol. Its IUPAC name is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate
• PubChem CID: 69125904
• Molecular Formula: C35H34N2O5
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.25
• IUPAC Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate
• SMILES: C=C(C)C(=O)N(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)OC)cc1)c1ccccc1
• InChI: InChI=1S/C35H34N2O5/c1-25(2)34(39)37(28-14-8-5-9-15-28)22-23-42-29-20-18-26(19-21-29)24-32(35(40)41-3)36-31-17-11-10-16-30(31)33(38)27-12-6-4-7-13-27/h4-21,32,36H,1,22-24H2,2-3H3/t32-/m0/s1
• InChIKey: MLJGPPBBQUCIPJ-YTTGMZPUSA-N
• XLogP: 6.10
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
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-[N-(2-methylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate (CID 69125904) is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate.

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

The canonical SMILES for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate is C=C(C)C(=O)N(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)OC)cc1)c1ccccc1.

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

The InChIKey is MLJGPPBBQUCIPJ-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H34N2O5/c1-25(2)34(39)37(28-14-8-5-9-15-28)22-23-42-29-20-18-26(19-21-29)24-32(35(40)41-3)36-31-17-11-10-16-30(31)33(38)27-12-6-4-7-13-27/h4-21,32,36H,1,22-24H2,2-3H3/t32-/m0/s1.

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

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate has a molecular weight of 562.67 g/mol, XLogP of 6.10, 13 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-[N-(2-methylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 69125904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).