5-cyano-1-[2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide

C24H24N4O3 — CID 163372804

IUPAC5-cyano-1-[2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide
SMILESCN(CC(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C24H24N4O3/c1-27(22(29)13-12-18-8-4-2-5-9-18)17-23(30)28-16-19(14-21(28)15-25)24(31)26-20-10-6-3-7-11-20/h2-13,19,21H,14,16-17H2,1H3,(H,26,31)/b13-12+
InChIKeyZUIMUFBVZUXDGO-OUKQBFOZSA-N
MW416.48 g/mol
LogP2.54
Rot. Bonds6

About 5-cyano-1-[2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide

5-cyano-1-[2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide (PubChem CID 163372804) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 5-cyano-1-[2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-1-[2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide
PubChem CID163372804
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name5-cyano-1-[2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide
SMILESCN(CC(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C24H24N4O3/c1-27(22(29)13-12-18-8-4-2-5-9-18)17-23(30)28-16-19(14-21(28)15-25)24(31)26-20-10-6-3-7-11-20/h2-13,19,21H,14,16-17H2,1H3,(H,26,31)/b13-12+
InChIKeyZUIMUFBVZUXDGO-OUKQBFOZSA-N
XLogP2.54
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-1-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
CID 167075561
1-[2-[[3-amino-2-(tert-butyliminomethyl)prop-2-enoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
CID 174008983
5-cyano-1-(3-oxopropanoyl)-N-phenylpyrrolidine-3-carboxamide
CID 166487898
tert-butyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate
CID 167074923
N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-hydroxy-2-methylpropyl)-N'-methylpropanediamide;2-methylpropane
CID 168880647
benzyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate
CID 167075310
N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N,1-dimethylindazole-6-carboxamide
CID 163372830
5-cyano-1-[2-[2-[(2,2-difluoro-3-methylbutanoyl)amino]propanoyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide;2-methylpropane
CID 167446095
N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide
CID 166487967
N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methoxy-N-methyl-1H-indole-2-carboxamide
CID 167075428
5-cyano-1-[2-[1-(4,6-dichloro-1H-indol-2-yl)ethenyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide
CID 167075309
5-cyano-1-[2-[(4-cyclopropyloxy-3-pyridin-3-ylbenzoyl)-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide
CID 167075757

Frequently Asked Questions

What is the IUPAC name of 5-cyano-1-[2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide?
The IUPAC name of 5-cyano-1-[2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide (CID 163372804) is 5-cyano-1-[2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for 5-cyano-1-[2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for 5-cyano-1-[2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide is CN(CC(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N)C(=O)/C=C/c1ccccc1.
What is the InChIKey of 5-cyano-1-[2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide?
The InChIKey is ZUIMUFBVZUXDGO-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-27(22(29)13-12-18-8-4-2-5-9-18)17-23(30)28-16-19(14-21(28)15-25)24(31)26-20-10-6-3-7-11-20/h2-13,19,21H,14,16-17H2,1H3,(H,26,31)/b13-12+.
What are the key properties of 5-cyano-1-[2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide?
5-cyano-1-[2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-1-[2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 163372804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).