N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide

C23H24N4O3 — CID 108923149

IUPACN-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
SMILESCC(c1ccccc1)N1CC(C(=O)NCc2ccc(NC(=O)CC#N)cc2)CC1=O
InChIInChI=1S/C23H24N4O3/c1-16(18-5-3-2-4-6-18)27-15-19(13-22(27)29)23(30)25-14-17-7-9-20(10-8-17)26-21(28)11-12-24/h2-10,16,19H,11,13-15H2,1H3,(H,25,30)(H,26,28)
InChIKeyNJRDTCGBISBRRB-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.76
Rot. Bonds7

About N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide

N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide (PubChem CID 108923149) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
PubChem CID108923149
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC NameN-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
SMILESCC(c1ccccc1)N1CC(C(=O)NCc2ccc(NC(=O)CC#N)cc2)CC1=O
InChIInChI=1S/C23H24N4O3/c1-16(18-5-3-2-4-6-18)27-15-19(13-22(27)29)23(30)25-14-17-7-9-20(10-8-17)26-21(28)11-12-24/h2-10,16,19H,11,13-15H2,1H3,(H,25,30)(H,26,28)
InChIKeyNJRDTCGBISBRRB-UHFFFAOYSA-N
XLogP2.76
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide with MolForge

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Related Compounds

(3R)-N-(4-acetamidophenyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 9004802
4-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]benzoate
CID 9004705
1-benzyl-N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 108923152
N-(4-chlorophenyl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 2964380
N-[2-(2-methylpropanoylamino)ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108540941
ethyl 4-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 84899004
5-oxo-1-(1-phenylethyl)-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 113183406
(3R)-5-oxo-N-(4-phenoxyphenyl)-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 124523029
2-cyano-N-[1-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetamide
CID 108548359
methyl (E)-4-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]but-2-enoate
CID 167921218
N-[2-(4-aminophenyl)ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 119547411
N-(2-aminoethyl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119381978

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide (CID 108923149) is N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide is CC(c1ccccc1)N1CC(C(=O)NCc2ccc(NC(=O)CC#N)cc2)CC1=O.
What is the InChIKey of N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide?
The InChIKey is NJRDTCGBISBRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-16(18-5-3-2-4-6-18)27-15-19(13-22(27)29)23(30)25-14-17-7-9-20(10-8-17)26-21(28)11-12-24/h2-10,16,19H,11,13-15H2,1H3,(H,25,30)(H,26,28).
What are the key properties of N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide?
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 108923149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).