2-cyano-N-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethyl]-3,3-diphenylprop-2-enamide

C25H24N4O4 — CID 156532600

About 2-cyano-N-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethyl]-3,3-diphenylprop-2-enamide

2-cyano-N-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethyl]-3,3-diphenylprop-2-enamide (PubChem CID 156532600) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-cyano-N-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethyl]-3,3-diphenylprop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethyl]-3,3-diphenylprop-2-enamide
• PubChem CID: 156532600
• Molecular Formula: C25H24N4O4
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.18
• IUPAC Name: 2-cyano-N-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethyl]-3,3-diphenylprop-2-enamide
• SMILES: N#CC(C(=O)NCCNC(=O)CCN1C(=O)C=CC1O)=C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H24N4O4/c26-17-20(24(18-7-3-1-4-8-18)19-9-5-2-6-10-19)25(33)28-15-14-27-21(30)13-16-29-22(31)11-12-23(29)32/h1-12,22,31H,13-16H2,(H,27,30)(H,28,33)
• InChIKey: DLBLQMAIIADVMQ-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 122.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethyl]-3,3-diphenylprop-2-enamide?

The IUPAC name of 2-cyano-N-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethyl]-3,3-diphenylprop-2-enamide (CID 156532600) is 2-cyano-N-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethyl]-3,3-diphenylprop-2-enamide.

What is the SMILES notation for 2-cyano-N-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethyl]-3,3-diphenylprop-2-enamide?

The canonical SMILES for 2-cyano-N-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethyl]-3,3-diphenylprop-2-enamide is N#CC(C(=O)NCCNC(=O)CCN1C(=O)C=CC1O)=C(c1ccccc1)c1ccccc1.

What is the InChIKey of 2-cyano-N-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethyl]-3,3-diphenylprop-2-enamide?

The InChIKey is DLBLQMAIIADVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c26-17-20(24(18-7-3-1-4-8-18)19-9-5-2-6-10-19)25(33)28-15-14-27-21(30)13-16-29-22(31)11-12-23(29)32/h1-12,22,31H,13-16H2,(H,27,30)(H,28,33).

What are the key properties of 2-cyano-N-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethyl]-3,3-diphenylprop-2-enamide?

2-cyano-N-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethyl]-3,3-diphenylprop-2-enamide has a molecular weight of 444.49 g/mol, XLogP of 1.35, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethyl]-3,3-diphenylprop-2-enamide is sourced from PubChem (CID 156532600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).