(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

C24H32N4O3S — CID 158427616

IUPAC(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
SMILESCc1ncsc1-c1ccc(C2(C)CC([C@@H]3C[C@@H](O)CN3C(=O)[C@@H](N)C(C)(C)C)=NO2)cc1
InChIInChI=1S/C24H32N4O3S/c1-14-20(32-13-26-14)15-6-8-16(9-7-15)24(5)11-18(27-31-24)19-10-17(29)12-28(19)22(30)21(25)23(2,3)4/h6-9,13,17,19,21,29H,10-12,25H2,1-5H3/t17-,19+,21-,24?/m1/s1
InChIKeyOEPAQEKFCZGRLL-QMPZYKCISA-N
MW456.61 g/mol
LogP3.45
Rot. Bonds4

About (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

(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 (PubChem CID 158427616) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158427616
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC Name(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
SMILESCc1ncsc1-c1ccc(C2(C)CC([C@@H]3C[C@@H](O)CN3C(=O)[C@@H](N)C(C)(C)C)=NO2)cc1
InChIInChI=1S/C24H32N4O3S/c1-14-20(32-13-26-14)15-6-8-16(9-7-15)24(5)11-18(27-31-24)19-10-17(29)12-28(19)22(30)21(25)23(2,3)4/h6-9,13,17,19,21,29H,10-12,25H2,1-5H3/t17-,19+,21-,24?/m1/s1
InChIKeyOEPAQEKFCZGRLL-QMPZYKCISA-N
XLogP3.45
TPSA101.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
2-amino-1-[(2S,4R)-4-hydroxy-2-[5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 146501957
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 135157209
(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 157297672
(2R,4S)-1-(2-amino-3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 135157029
(2S)-2-amino-1-[(2R,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 158567702
(4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166068517
N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]formamide
CID 170180988
(2S,4R)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 166643480
(2R)-1-[(2S,4R)-4-hydroxy-2-[(5R)-5-methyl-5-(4-methylphenyl)-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 163497612
2-amino-1-[4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 165027112
(2S)-2-(ethylamino)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 166800592

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ncsc1-c1ccc(C2(C)CC([C@@H]3C[C@@H](O)CN3C(=O)[C@@H](N)C(C)(C)C)=NO2)cc1.
What is the InChIKey of (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?
The InChIKey is OEPAQEKFCZGRLL-QMPZYKCISA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-14-20(32-13-26-14)15-6-8-16(9-7-15)24(5)11-18(27-31-24)19-10-17(29)12-28(19)22(30)21(25)23(2,3)4/h6-9,13,17,19,21,29H,10-12,25H2,1-5H3/t17-,19+,21-,24?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 456.61 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158427616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).