(4S)-2-[(2R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3-dihydropyrrol-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one

C26H28N6O4S — CID 142572774

IUPAC(4S)-2-[(2R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3-dihydropyrrol-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
SMILESCc1noc([C@H](C(=O)N2C=C(O)C[C@@H]2C2=N[C@@](C)(c3ccc(-c4scnc4C)cc3)C(=O)N2)C(C)C)n1
InChIInChI=1S/C26H28N6O4S/c1-13(2)20(23-28-15(4)31-36-23)24(34)32-11-18(33)10-19(32)22-29-25(35)26(5,30-22)17-8-6-16(7-9-17)21-14(3)27-12-37-21/h6-9,11-13,19-20,33H,10H2,1-5H3,(H,29,30,35)/t19-,20-,26+/m1/s1
InChIKeyABGSXLBCFMVIOU-KYTVRQNUSA-N
MW520.62 g/mol
LogP3.99
Rot. Bonds6

About (4S)-2-[(2R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3-dihydropyrrol-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one

(4S)-2-[(2R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3-dihydropyrrol-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one (PubChem CID 142572774) has the molecular formula C26H28N6O4S and a molecular weight of 520.62 g/mol. Its IUPAC name is (4S)-2-[(2R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3-dihydropyrrol-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one.

Molecular Properties

Compound Name(4S)-2-[(2R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3-dihydropyrrol-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
PubChem CID142572774
Molecular FormulaC26H28N6O4S
Molecular Weight520.62 g/mol
Exact Mass520.19
IUPAC Name(4S)-2-[(2R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3-dihydropyrrol-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
SMILESCc1noc([C@H](C(=O)N2C=C(O)C[C@@H]2C2=N[C@@](C)(c3ccc(-c4scnc4C)cc3)C(=O)N2)C(C)C)n1
InChIInChI=1S/C26H28N6O4S/c1-13(2)20(23-28-15(4)31-36-23)24(34)32-11-18(33)10-19(32)22-29-25(35)26(5,30-22)17-8-6-16(7-9-17)21-14(3)27-12-37-21/h6-9,11-13,19-20,33H,10H2,1-5H3,(H,29,30,35)/t19-,20-,26+/m1/s1
InChIKeyABGSXLBCFMVIOU-KYTVRQNUSA-N
XLogP3.99
TPSA133.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4S)-2-[(2R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3-dihydropyrrol-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one with MolForge

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Related Compounds

(4S)-2-[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
CID 142572484
2-[1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
CID 142572733
2-[4-hydroxy-1-[3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one;(4S)-2-[(4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one;5-[1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-one;5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-one
CID 158367545
(4R)-2-[(2S,4R)-4-hydroxy-1-[(2R)-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
CID 159593323
5-[1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-one
CID 142572522
(4S)-2-[(2R,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one
CID 159578919
(4S)-2-[(4R)-4-hydroxy-1-[(2S)-3-methyl-2-(1-methyltriazol-4-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
CID 166779169
(4S)-2-[(2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
CID 155072140
(4S)-2-[(4R)-1-[2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one;hydrochloride
CID 162468917
tert-butyl (4R)-4-hydroxy-2-[4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 157064053
[(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate
CID 155072137
(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-pyrrolidin-2-yl-1H-imidazol-5-one
CID 142572668

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(2R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3-dihydropyrrol-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one?
The IUPAC name of (4S)-2-[(2R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3-dihydropyrrol-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one (CID 142572774) is (4S)-2-[(2R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3-dihydropyrrol-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one.
What is the SMILES notation for (4S)-2-[(2R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3-dihydropyrrol-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one?
The canonical SMILES for (4S)-2-[(2R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3-dihydropyrrol-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one is Cc1noc([C@H](C(=O)N2C=C(O)C[C@@H]2C2=N[C@@](C)(c3ccc(-c4scnc4C)cc3)C(=O)N2)C(C)C)n1.
What is the InChIKey of (4S)-2-[(2R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3-dihydropyrrol-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one?
The InChIKey is ABGSXLBCFMVIOU-KYTVRQNUSA-N. The full InChI is InChI=1S/C26H28N6O4S/c1-13(2)20(23-28-15(4)31-36-23)24(34)32-11-18(33)10-19(32)22-29-25(35)26(5,30-22)17-8-6-16(7-9-17)21-14(3)27-12-37-21/h6-9,11-13,19-20,33H,10H2,1-5H3,(H,29,30,35)/t19-,20-,26+/m1/s1.
What are the key properties of (4S)-2-[(2R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3-dihydropyrrol-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one?
(4S)-2-[(2R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3-dihydropyrrol-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one has a molecular weight of 520.62 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(2R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3-dihydropyrrol-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one is sourced from PubChem (CID 142572774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).