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

C25H24N4O4 — CID 156532600

IUPAC2-cyano-N-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethyl]-3,3-diphenylprop-2-enamide
SMILESN#CC(C(=O)NCCNC(=O)CCN1C(=O)C=CC1O)=C(c1ccccc1)c1ccccc1
InChIInChI=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)
InChIKeyDLBLQMAIIADVMQ-UHFFFAOYSA-N
MW444.49 g/mol
LogP1.35
Rot. Bonds9

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 Name2-cyano-N-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethyl]-3,3-diphenylprop-2-enamide
PubChem CID156532600
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name2-cyano-N-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethyl]-3,3-diphenylprop-2-enamide
SMILESN#CC(C(=O)NCCNC(=O)CCN1C(=O)C=CC1O)=C(c1ccccc1)c1ccccc1
InChIInChI=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)
InChIKeyDLBLQMAIIADVMQ-UHFFFAOYSA-N
XLogP1.35
TPSA122.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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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).