(2S)-3-acetyl-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one

C20H28N2O4 — CID 7272361

IUPAC(2S)-3-acetyl-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCNCCO)[C@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H28N2O4/c1-13(24)16-17(14-5-7-15(8-6-14)20(2,3)4)22(19(26)18(16)25)11-9-21-10-12-23/h5-8,17,21,23,25H,9-12H2,1-4H3/t17-/m0/s1
InChIKeyISJKDCCOZPILMA-KRWDZBQOSA-N
MW360.45 g/mol
LogP1.85
Rot. Bonds7

About (2S)-3-acetyl-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one

(2S)-3-acetyl-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one (PubChem CID 7272361) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is (2S)-3-acetyl-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one
PubChem CID7272361
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name(2S)-3-acetyl-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCNCCO)[C@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H28N2O4/c1-13(24)16-17(14-5-7-15(8-6-14)20(2,3)4)22(19(26)18(16)25)11-9-21-10-12-23/h5-8,17,21,23,25H,9-12H2,1-4H3/t17-/m0/s1
InChIKeyISJKDCCOZPILMA-KRWDZBQOSA-N
XLogP1.85
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one
CID 3149600
3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one
CID 4078446
(2S)-3-acetyl-2-(4-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one
CID 7120354
3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
CID 3259665
3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 3149595
2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108620869
3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 2868300
(2S)-3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 7385645
3-acetyl-2-(4-tert-butylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 3145976
2-[(2R)-3-acetyl-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-(2-hydroxyethyl)azanium
CID 7272364
3-acetyl-1-(2-aminoethyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 43859707
(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(3-oxobutyl)-2H-pyrrol-5-one
CID 59367481

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one (CID 7272361) is (2S)-3-acetyl-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@H]1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S)-3-acetyl-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one?
The InChIKey is ISJKDCCOZPILMA-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-13(24)16-17(14-5-7-15(8-6-14)20(2,3)4)22(19(26)18(16)25)11-9-21-10-12-23/h5-8,17,21,23,25H,9-12H2,1-4H3/t17-/m0/s1.
What are the key properties of (2S)-3-acetyl-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one?
(2S)-3-acetyl-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one has a molecular weight of 360.45 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one is sourced from PubChem (CID 7272361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).