methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propoxy]phenyl]propanoate

C40H38N2O6 — CID 69126730

About methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propoxy]phenyl]propanoate

methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propoxy]phenyl]propanoate (PubChem CID 69126730) has the molecular formula C40H38N2O6 and a molecular weight of 642.75 g/mol. Its IUPAC name is methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propoxy]phenyl]propanoate
• PubChem CID: 69126730
• Molecular Formula: C40H38N2O6
• Molecular Weight: 642.75 g/mol
• Exact Mass: 642.27
• IUPAC Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propoxy]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OCCCN(Cc2ccccc2)C(=O)/C=C/c2ccco2)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C40H38N2O6/c1-46-40(45)37(41-36-18-9-8-17-35(36)39(44)32-14-6-3-7-15-32)28-30-19-21-34(22-20-30)48-27-11-25-42(29-31-12-4-2-5-13-31)38(43)24-23-33-16-10-26-47-33/h2-10,12-24,26,37,41H,11,25,27-29H2,1H3/b24-23+/t37-/m0/s1
• InChIKey: VEWDWHLYXDUKOE-YTVPAZMRSA-N
• XLogP: 7.22
• TPSA: 98.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.75
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propoxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propoxy]phenyl]propanoate (CID 69126730) is methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propoxy]phenyl]propanoate.

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

The canonical SMILES for methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCCN(Cc2ccccc2)C(=O)/C=C/c2ccco2)cc1)Nc1ccccc1C(=O)c1ccccc1.

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

The InChIKey is VEWDWHLYXDUKOE-YTVPAZMRSA-N. The full InChI is InChI=1S/C40H38N2O6/c1-46-40(45)37(41-36-18-9-8-17-35(36)39(44)32-14-6-3-7-15-32)28-30-19-21-34(22-20-30)48-27-11-25-42(29-31-12-4-2-5-13-31)38(43)24-23-33-16-10-26-47-33/h2-10,12-24,26,37,41H,11,25,27-29H2,1H3/b24-23+/t37-/m0/s1.

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

methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propoxy]phenyl]propanoate has a molecular weight of 642.75 g/mol, XLogP of 7.22, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propoxy]phenyl]propanoate is sourced from PubChem (CID 69126730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).