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

C37H38N2O5 — CID 90718965

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

methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(but-2-enoyl)amino]propoxy]phenyl]propanoate (PubChem CID 90718965) has the molecular formula C37H38N2O5 and a molecular weight of 590.72 g/mol. Its IUPAC name is methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(but-2-enoyl)amino]propoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(but-2-enoyl)amino]propoxy]phenyl]propanoate
• PubChem CID: 90718965
• Molecular Formula: C37H38N2O5
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.28
• IUPAC Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(but-2-enoyl)amino]propoxy]phenyl]propanoate
• SMILES: CC=CC(=O)N(CCCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)OC)cc1)Cc1ccccc1
• InChI: InChI=1S/C37H38N2O5/c1-3-13-35(40)39(27-29-14-6-4-7-15-29)24-12-25-44-31-22-20-28(21-23-31)26-34(37(42)43-2)38-33-19-11-10-18-32(33)36(41)30-16-8-5-9-17-30/h3-11,13-23,34,38H,12,24-27H2,1-2H3/t34-/m0/s1
• InChIKey: CFXSQBSKNKWYBM-UMSFTDKQSA-N
• XLogP: 6.49
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	6.49
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-[benzyl(but-2-enoyl)amino]propoxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(but-2-enoyl)amino]propoxy]phenyl]propanoate (CID 90718965) is methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(but-2-enoyl)amino]propoxy]phenyl]propanoate.

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

The canonical SMILES for methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(but-2-enoyl)amino]propoxy]phenyl]propanoate is CC=CC(=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(but-2-enoyl)amino]propoxy]phenyl]propanoate?

The InChIKey is CFXSQBSKNKWYBM-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H38N2O5/c1-3-13-35(40)39(27-29-14-6-4-7-15-29)24-12-25-44-31-22-20-28(21-23-31)26-34(37(42)43-2)38-33-19-11-10-18-32(33)36(41)30-16-8-5-9-17-30/h3-11,13-23,34,38H,12,24-27H2,1-2H3/t34-/m0/s1.

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

methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(but-2-enoyl)amino]propoxy]phenyl]propanoate has a molecular weight of 590.72 g/mol, XLogP of 6.49, 15 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(but-2-enoyl)amino]propoxy]phenyl]propanoate is sourced from PubChem (CID 90718965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).