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

C20H30N2O — CID 28587550

IUPAC(2S)-2-(butylamino)-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
SMILESCCCCN[C@@H]1C(C)=C(C)C(=O)N1[C@H](C)CCc1ccccc1
InChIInChI=1S/C20H30N2O/c1-5-6-14-21-19-16(3)17(4)20(23)22(19)15(2)12-13-18-10-8-7-9-11-18/h7-11,15,19,21H,5-6,12-14H2,1-4H3/t15-,19+/m1/s1
InChIKeySSBLOYDKKYDGAY-BEFAXECRSA-N
MW314.47 g/mol
LogP3.90
Rot. Bonds8

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

(2S)-2-(butylamino)-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one (PubChem CID 28587550) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is (2S)-2-(butylamino)-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-(butylamino)-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
PubChem CID28587550
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name(2S)-2-(butylamino)-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
SMILESCCCCN[C@@H]1C(C)=C(C)C(=O)N1[C@H](C)CCc1ccccc1
InChIInChI=1S/C20H30N2O/c1-5-6-14-21-19-16(3)17(4)20(23)22(19)15(2)12-13-18-10-8-7-9-11-18/h7-11,15,19,21H,5-6,12-14H2,1-4H3/t15-,19+/m1/s1
InChIKeySSBLOYDKKYDGAY-BEFAXECRSA-N
XLogP3.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(butylamino)-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
CID 40951013
(2S)-3,4-dimethyl-2-(3-methylbutylamino)-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
CID 28587523
(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
(3S)-3-anilino-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one
CID 40897479
(2S)-2-(benzylamino)-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one
CID 31113950
(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
5-benzyl-3-hexan-2-yl-2-methylimidazolidin-4-one
CID 83253722
methyl (3S)-3-(2-ethylphenyl)-3-[[(1S)-3-oxo-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]propanoate
CID 98426562

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(butylamino)-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one?
The IUPAC name of (2S)-2-(butylamino)-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one (CID 28587550) is (2S)-2-(butylamino)-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-(butylamino)-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-(butylamino)-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one is CCCCN[C@@H]1C(C)=C(C)C(=O)N1[C@H](C)CCc1ccccc1.
What is the InChIKey of (2S)-2-(butylamino)-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one?
The InChIKey is SSBLOYDKKYDGAY-BEFAXECRSA-N. The full InChI is InChI=1S/C20H30N2O/c1-5-6-14-21-19-16(3)17(4)20(23)22(19)15(2)12-13-18-10-8-7-9-11-18/h7-11,15,19,21H,5-6,12-14H2,1-4H3/t15-,19+/m1/s1.
What are the key properties of (2S)-2-(butylamino)-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one?
(2S)-2-(butylamino)-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one has a molecular weight of 314.47 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(butylamino)-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one is sourced from PubChem (CID 28587550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).