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

C38H40N2O5 — CID 69125597

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

methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(3-methylbut-2-enoyl)amino]propoxy]phenyl]propanoate (PubChem CID 69125597) has the molecular formula C38H40N2O5 and a molecular weight of 604.75 g/mol. Its IUPAC name is methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(3-methylbut-2-enoyl)amino]propoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(3-methylbut-2-enoyl)amino]propoxy]phenyl]propanoate
• PubChem CID: 69125597
• Molecular Formula: C38H40N2O5
• Molecular Weight: 604.75 g/mol
• Exact Mass: 604.29
• IUPAC Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(3-methylbut-2-enoyl)amino]propoxy]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OCCCN(Cc2ccccc2)C(=O)C=C(C)C)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C38H40N2O5/c1-28(2)25-36(41)40(27-30-13-6-4-7-14-30)23-12-24-45-32-21-19-29(20-22-32)26-35(38(43)44-3)39-34-18-11-10-17-33(34)37(42)31-15-8-5-9-16-31/h4-11,13-22,25,35,39H,12,23-24,26-27H2,1-3H3/t35-/m0/s1
• InChIKey: SEMGKOJVKCKLJB-DHUJRADRSA-N
• XLogP: 6.88
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.75
LogP ≤ 5	6.88
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(3-methylbut-2-enoyl)amino]propoxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(3-methylbut-2-enoyl)amino]propoxy]phenyl]propanoate (CID 69125597) is methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(3-methylbut-2-enoyl)amino]propoxy]phenyl]propanoate.

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

The canonical SMILES for methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(3-methylbut-2-enoyl)amino]propoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCCN(Cc2ccccc2)C(=O)C=C(C)C)cc1)Nc1ccccc1C(=O)c1ccccc1.

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

The InChIKey is SEMGKOJVKCKLJB-DHUJRADRSA-N. The full InChI is InChI=1S/C38H40N2O5/c1-28(2)25-36(41)40(27-30-13-6-4-7-14-30)23-12-24-45-32-21-19-29(20-22-32)26-35(38(43)44-3)39-34-18-11-10-17-33(34)37(42)31-15-8-5-9-16-31/h4-11,13-22,25,35,39H,12,23-24,26-27H2,1-3H3/t35-/m0/s1.

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

methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl(3-methylbut-2-enoyl)amino]propoxy]phenyl]propanoate has a molecular weight of 604.75 g/mol, XLogP of 6.88, 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(3-methylbut-2-enoyl)amino]propoxy]phenyl]propanoate is sourced from PubChem (CID 69125597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).