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

C21H32N2O — CID 28587523

IUPAC(2S)-3,4-dimethyl-2-(3-methylbutylamino)-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
SMILESCC1=C(C)[C@@H](NCCC(C)C)N([C@H](C)CCc2ccccc2)C1=O
InChIInChI=1S/C21H32N2O/c1-15(2)13-14-22-20-17(4)18(5)21(24)23(20)16(3)11-12-19-9-7-6-8-10-19/h6-10,15-16,20,22H,11-14H2,1-5H3/t16-,20+/m1/s1
InChIKeyMZTCODXPKOUUBM-UZLBHIALSA-N
MW328.50 g/mol
LogP4.15
Rot. Bonds8

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

(2S)-3,4-dimethyl-2-(3-methylbutylamino)-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one (PubChem CID 28587523) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is (2S)-3,4-dimethyl-2-(3-methylbutylamino)-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3,4-dimethyl-2-(3-methylbutylamino)-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
PubChem CID28587523
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name(2S)-3,4-dimethyl-2-(3-methylbutylamino)-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
SMILESCC1=C(C)[C@@H](NCCC(C)C)N([C@H](C)CCc2ccccc2)C1=O
InChIInChI=1S/C21H32N2O/c1-15(2)13-14-22-20-17(4)18(5)21(24)23(20)16(3)11-12-19-9-7-6-8-10-19/h6-10,15-16,20,22H,11-14H2,1-5H3/t16-,20+/m1/s1
InChIKeyMZTCODXPKOUUBM-UZLBHIALSA-N
XLogP4.15
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(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
(2R)-2-anilino-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
CID 40897302
(2S)-2-anilino-3,4-dimethyl-1-[(2S)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
CID 40897299
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
(2S)-2-(benzylamino)-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one
CID 31113950
(3S)-3-anilino-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one
CID 40897479
(3S)-3-methoxy-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 28685790
(3R)-3-methoxy-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one
CID 28685732
ethene;3-methylbutylbenzene
CID 145421013
[(1S)-3-oxo-2-[(2S)-4-phenylbutan-2-yl]-1H-isoindol-1-yl] acetate
CID 31114025

Frequently Asked Questions

What is the IUPAC name of (2S)-3,4-dimethyl-2-(3-methylbutylamino)-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one?
The IUPAC name of (2S)-3,4-dimethyl-2-(3-methylbutylamino)-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one (CID 28587523) is (2S)-3,4-dimethyl-2-(3-methylbutylamino)-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3,4-dimethyl-2-(3-methylbutylamino)-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3,4-dimethyl-2-(3-methylbutylamino)-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one is CC1=C(C)[C@@H](NCCC(C)C)N([C@H](C)CCc2ccccc2)C1=O.
What is the InChIKey of (2S)-3,4-dimethyl-2-(3-methylbutylamino)-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one?
The InChIKey is MZTCODXPKOUUBM-UZLBHIALSA-N. The full InChI is InChI=1S/C21H32N2O/c1-15(2)13-14-22-20-17(4)18(5)21(24)23(20)16(3)11-12-19-9-7-6-8-10-19/h6-10,15-16,20,22H,11-14H2,1-5H3/t16-,20+/m1/s1.
What are the key properties of (2S)-3,4-dimethyl-2-(3-methylbutylamino)-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one?
(2S)-3,4-dimethyl-2-(3-methylbutylamino)-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one has a molecular weight of 328.50 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,4-dimethyl-2-(3-methylbutylamino)-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one is sourced from PubChem (CID 28587523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).