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

C36H35ClN2O5 — CID 69125425

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

methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(2-methylprop-2-enoyl)anilino]propoxy]phenyl]propanoate (PubChem CID 69125425) has the molecular formula C36H35ClN2O5 and a molecular weight of 611.14 g/mol. Its IUPAC name is methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(2-methylprop-2-enoyl)anilino]propoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(2-methylprop-2-enoyl)anilino]propoxy]phenyl]propanoate
• PubChem CID: 69125425
• Molecular Formula: C36H35ClN2O5
• Molecular Weight: 611.14 g/mol
• Exact Mass: 610.22
• IUPAC Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(2-methylprop-2-enoyl)anilino]propoxy]phenyl]propanoate
• SMILES: C=C(C)C(=O)N(CCCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)OC)cc1)c1cccc(Cl)c1
• InChI: InChI=1S/C36H35ClN2O5/c1-25(2)35(41)39(29-14-9-13-28(37)24-29)21-10-22-44-30-19-17-26(18-20-30)23-33(36(42)43-3)38-32-16-8-7-15-31(32)34(40)27-11-5-4-6-12-27/h4-9,11-20,24,33,38H,1,10,21-23H2,2-3H3/t33-/m0/s1
• InChIKey: CUCAVTYHNRCUDW-XIFFEERXSA-N
• XLogP: 7.15
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.14
LogP ≤ 5	7.15
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(2-methylprop-2-enoyl)anilino]propoxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(2-methylprop-2-enoyl)anilino]propoxy]phenyl]propanoate (CID 69125425) is methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(2-methylprop-2-enoyl)anilino]propoxy]phenyl]propanoate.

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

The canonical SMILES for methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(2-methylprop-2-enoyl)anilino]propoxy]phenyl]propanoate is C=C(C)C(=O)N(CCCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)OC)cc1)c1cccc(Cl)c1.

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

The InChIKey is CUCAVTYHNRCUDW-XIFFEERXSA-N. The full InChI is InChI=1S/C36H35ClN2O5/c1-25(2)35(41)39(29-14-9-13-28(37)24-29)21-10-22-44-30-19-17-26(18-20-30)23-33(36(42)43-3)38-32-16-8-7-15-31(32)34(40)27-11-5-4-6-12-27/h4-9,11-20,24,33,38H,1,10,21-23H2,2-3H3/t33-/m0/s1.

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

methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(2-methylprop-2-enoyl)anilino]propoxy]phenyl]propanoate has a molecular weight of 611.14 g/mol, XLogP of 7.15, 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-[3-[3-chloro-N-(2-methylprop-2-enoyl)anilino]propoxy]phenyl]propanoate is sourced from PubChem (CID 69125425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).