(E)-3-[4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]pent-2-enoic acid

C32H33N3O5 — CID 66933102

About (E)-3-[4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]pent-2-enoic acid

(E)-3-[4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]pent-2-enoic acid (PubChem CID 66933102) has the molecular formula C32H33N3O5 and a molecular weight of 539.63 g/mol. Its IUPAC name is (E)-3-[4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]pent-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]pent-2-enoic acid
• PubChem CID: 66933102
• Molecular Formula: C32H33N3O5
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.24
• IUPAC Name: (E)-3-[4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]pent-2-enoic acid
• SMILES: CC/C(=C\C(=O)O)c1ccc(NC(=O)C(c2ccc(CN3N=C(c4ccccc4)OCC3=O)cc2)C(C)C)cc1
• InChI: InChI=1S/C32H33N3O5/c1-4-23(18-29(37)38)24-14-16-27(17-15-24)33-31(39)30(21(2)3)25-12-10-22(11-13-25)19-35-28(36)20-40-32(34-35)26-8-6-5-7-9-26/h5-18,21,30H,4,19-20H2,1-3H3,(H,33,39)(H,37,38)/b23-18+
• InChIKey: IDYDOFKDVVBQJR-PTGBLXJZSA-N
• XLogP: 5.66
• TPSA: 108.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]pent-2-enoic acid?

The IUPAC name of (E)-3-[4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]pent-2-enoic acid (CID 66933102) is (E)-3-[4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]pent-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]pent-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]pent-2-enoic acid is CC/C(=C\C(=O)O)c1ccc(NC(=O)C(c2ccc(CN3N=C(c4ccccc4)OCC3=O)cc2)C(C)C)cc1.

What is the InChIKey of (E)-3-[4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]pent-2-enoic acid?

The InChIKey is IDYDOFKDVVBQJR-PTGBLXJZSA-N. The full InChI is InChI=1S/C32H33N3O5/c1-4-23(18-29(37)38)24-14-16-27(17-15-24)33-31(39)30(21(2)3)25-12-10-22(11-13-25)19-35-28(36)20-40-32(34-35)26-8-6-5-7-9-26/h5-18,21,30H,4,19-20H2,1-3H3,(H,33,39)(H,37,38)/b23-18+.

What are the key properties of (E)-3-[4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]pent-2-enoic acid?

(E)-3-[4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]pent-2-enoic acid has a molecular weight of 539.63 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]pent-2-enoic acid is sourced from PubChem (CID 66933102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).