(2S)-2-anilino-3,4-dimethyl-1-[(2S)-4-phenylbutan-2-yl]-2H-pyrrol-5-one

C22H26N2O — CID 40897299

IUPAC(2S)-2-anilino-3,4-dimethyl-1-[(2S)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
SMILESCC1=C(C)[C@@H](Nc2ccccc2)N([C@@H](C)CCc2ccccc2)C1=O
InChIInChI=1S/C22H26N2O/c1-16(14-15-19-10-6-4-7-11-19)24-21(17(2)18(3)22(24)25)23-20-12-8-5-9-13-20/h4-13,16,21,23H,14-15H2,1-3H3/t16-,21-/m0/s1
InChIKeyJLGJJBBOKQARCR-KKSFZXQISA-N
MW334.46 g/mol
LogP4.62
Rot. Bonds6

About (2S)-2-anilino-3,4-dimethyl-1-[(2S)-4-phenylbutan-2-yl]-2H-pyrrol-5-one

(2S)-2-anilino-3,4-dimethyl-1-[(2S)-4-phenylbutan-2-yl]-2H-pyrrol-5-one (PubChem CID 40897299) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is (2S)-2-anilino-3,4-dimethyl-1-[(2S)-4-phenylbutan-2-yl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-anilino-3,4-dimethyl-1-[(2S)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
PubChem CID40897299
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name(2S)-2-anilino-3,4-dimethyl-1-[(2S)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
SMILESCC1=C(C)[C@@H](Nc2ccccc2)N([C@@H](C)CCc2ccccc2)C1=O
InChIInChI=1S/C22H26N2O/c1-16(14-15-19-10-6-4-7-11-19)24-21(17(2)18(3)22(24)25)23-20-12-8-5-9-13-20/h4-13,16,21,23H,14-15H2,1-3H3/t16-,21-/m0/s1
InChIKeyJLGJJBBOKQARCR-KKSFZXQISA-N
XLogP4.62
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-anilino-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
CID 40897302
(2S)-3,4-dimethyl-2-(3-methylbutylamino)-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
CID 28587523
(3S)-3-anilino-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one
CID 40897479
(2S)-2-(butylamino)-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
CID 28587550
(2R)-2-(butylamino)-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
CID 40951013
2-methoxy-3,4-dimethyl-1-(4-phenylbutan-2-yl)-2H-pyrrol-5-one
CID 25246567
(2R)-2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
CID 124770664
N-benzyl-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]-N-(2-phenylethyl)benzamide
CID 42663718
(3S)-3-methoxy-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 28685790
N-(2-fluorophenyl)-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]benzamide
CID 5123724
(2S)-2-(benzylamino)-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one
CID 31113950
2-(4-phenylbutan-2-yl)-3-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)anilino]-3H-isoindol-1-one
CID 4014420

Frequently Asked Questions

What is the IUPAC name of (2S)-2-anilino-3,4-dimethyl-1-[(2S)-4-phenylbutan-2-yl]-2H-pyrrol-5-one?
The IUPAC name of (2S)-2-anilino-3,4-dimethyl-1-[(2S)-4-phenylbutan-2-yl]-2H-pyrrol-5-one (CID 40897299) is (2S)-2-anilino-3,4-dimethyl-1-[(2S)-4-phenylbutan-2-yl]-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-anilino-3,4-dimethyl-1-[(2S)-4-phenylbutan-2-yl]-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-anilino-3,4-dimethyl-1-[(2S)-4-phenylbutan-2-yl]-2H-pyrrol-5-one is CC1=C(C)[C@@H](Nc2ccccc2)N([C@@H](C)CCc2ccccc2)C1=O.
What is the InChIKey of (2S)-2-anilino-3,4-dimethyl-1-[(2S)-4-phenylbutan-2-yl]-2H-pyrrol-5-one?
The InChIKey is JLGJJBBOKQARCR-KKSFZXQISA-N. The full InChI is InChI=1S/C22H26N2O/c1-16(14-15-19-10-6-4-7-11-19)24-21(17(2)18(3)22(24)25)23-20-12-8-5-9-13-20/h4-13,16,21,23H,14-15H2,1-3H3/t16-,21-/m0/s1.
What are the key properties of (2S)-2-anilino-3,4-dimethyl-1-[(2S)-4-phenylbutan-2-yl]-2H-pyrrol-5-one?
(2S)-2-anilino-3,4-dimethyl-1-[(2S)-4-phenylbutan-2-yl]-2H-pyrrol-5-one has a molecular weight of 334.46 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-anilino-3,4-dimethyl-1-[(2S)-4-phenylbutan-2-yl]-2H-pyrrol-5-one is sourced from PubChem (CID 40897299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).