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

C39H36N2O6 — CID 69141756

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

(2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propoxy]phenyl]propanoic acid (PubChem CID 69141756) has the molecular formula C39H36N2O6 and a molecular weight of 628.73 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propoxy]phenyl]propanoic acid
• PubChem CID: 69141756
• Molecular Formula: C39H36N2O6
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.26
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propoxy]phenyl]propanoic acid
• SMILES: O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCCN(Cc2ccccc2)C(=O)/C=C/c2ccco2)cc1)C(=O)O
• InChI: InChI=1S/C39H36N2O6/c42-37(23-22-32-15-9-25-46-32)41(28-30-11-3-1-4-12-30)24-10-26-47-33-20-18-29(19-21-33)27-36(39(44)45)40-35-17-8-7-16-34(35)38(43)31-13-5-2-6-14-31/h1-9,11-23,25,36,40H,10,24,26-28H2,(H,44,45)/b23-22+/t36-/m0/s1
• InChIKey: JGCBZEYEMWBDIC-XJFXDDNPSA-N
• XLogP: 7.13
• TPSA: 109.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
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 (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propoxy]phenyl]propanoic acid (CID 69141756) is (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propoxy]phenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propoxy]phenyl]propanoic acid is O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCCN(Cc2ccccc2)C(=O)/C=C/c2ccco2)cc1)C(=O)O.

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

The InChIKey is JGCBZEYEMWBDIC-XJFXDDNPSA-N. The full InChI is InChI=1S/C39H36N2O6/c42-37(23-22-32-15-9-25-46-32)41(28-30-11-3-1-4-12-30)24-10-26-47-33-20-18-29(19-21-33)27-36(39(44)45)40-35-17-8-7-16-34(35)38(43)31-13-5-2-6-14-31/h1-9,11-23,25,36,40H,10,24,26-28H2,(H,44,45)/b23-22+/t36-/m0/s1.

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

(2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propoxy]phenyl]propanoic acid has a molecular weight of 628.73 g/mol, XLogP of 7.13, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 69141756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).