(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

C24H31N5O3S — CID 155072140

IUPAC(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
SMILESCc1ncsc1-c1ccc([C@]2(C)N=C([C@@H]3C[C@@H](O)CN3C(=O)C(N)C(C)(C)C)NC2=O)cc1
InChIInChI=1S/C24H31N5O3S/c1-13-18(33-12-26-13)14-6-8-15(9-7-14)24(5)22(32)27-20(28-24)17-10-16(30)11-29(17)21(31)19(25)23(2,3)4/h6-9,12,16-17,19,30H,10-11,25H2,1-5H3,(H,27,28,32)/t16-,17+,19?,24+/m1/s1
InChIKeyYZJWGGKJBCMAEK-XBZHBYFQSA-N
MW469.61 g/mol
LogP2.20
Rot. Bonds4

About (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

(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 (PubChem CID 155072140) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155072140
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC Name(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
SMILESCc1ncsc1-c1ccc([C@]2(C)N=C([C@@H]3C[C@@H](O)CN3C(=O)C(N)C(C)(C)C)NC2=O)cc1
InChIInChI=1S/C24H31N5O3S/c1-13-18(33-12-26-13)14-6-8-15(9-7-14)24(5)22(32)27-20(28-24)17-10-16(30)11-29(17)21(31)19(25)23(2,3)4/h6-9,12,16-17,19,30H,10-11,25H2,1-5H3,(H,27,28,32)/t16-,17+,19?,24+/m1/s1
InChIKeyYZJWGGKJBCMAEK-XBZHBYFQSA-N
XLogP2.20
TPSA120.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(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
N-[1-[(2S,4R)-4-hydroxy-2-[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]acetamide
CID 166771180
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
(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
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-[(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
(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
(4S)-2-[(2R,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
CID 142572468
(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 158427616
(4S)-2-[(2R,4R)-4-hydroxy-1-[(2S)-1-methylsulfonylpiperidine-2-carbonyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
CID 142572423
(4S)-2-[(4R)-4-hydroxy-1-[(2S)-1-methylsulfonylpiperidine-2-carbonyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
CID 142572827
2-[(2S,4R)-4-hydroxy-1-(1-methylsulfonylpiperidine-2-carbonyl)pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
CID 166771149

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ncsc1-c1ccc([C@]2(C)N=C([C@@H]3C[C@@H](O)CN3C(=O)C(N)C(C)(C)C)NC2=O)cc1.
What is the InChIKey of (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?
The InChIKey is YZJWGGKJBCMAEK-XBZHBYFQSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-13-18(33-12-26-13)14-6-8-15(9-7-14)24(5)22(32)27-20(28-24)17-10-16(30)11-29(17)21(31)19(25)23(2,3)4/h6-9,12,16-17,19,30H,10-11,25H2,1-5H3,(H,27,28,32)/t16-,17+,19?,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 469.61 g/mol, XLogP of 2.20, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155072140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).