2-[(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidin-2-yl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]acetamide

C24H33N3O3S — CID 178102131

IUPAC2-[(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidin-2-yl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]acetamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)CC2C[C@@H](O)CN2C(=O)CC(C)(C)C)cc1
InChIInChI=1S/C24H33N3O3S/c1-15(17-6-8-18(9-7-17)23-16(2)25-14-31-23)26-21(29)11-19-10-20(28)13-27(19)22(30)12-24(3,4)5/h6-9,14-15,19-20,28H,10-13H2,1-5H3,(H,26,29)/t15-,19?,20+/m0/s1
InChIKeyLJALIHVKDDKGHH-DVLXCBSQSA-N
MW443.61 g/mol
LogP4.08
Rot. Bonds6

About 2-[(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidin-2-yl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]acetamide

2-[(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidin-2-yl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]acetamide (PubChem CID 178102131) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is 2-[(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidin-2-yl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidin-2-yl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]acetamide
PubChem CID178102131
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name2-[(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidin-2-yl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]acetamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)CC2C[C@@H](O)CN2C(=O)CC(C)(C)C)cc1
InChIInChI=1S/C24H33N3O3S/c1-15(17-6-8-18(9-7-17)23-16(2)25-14-31-23)26-21(29)11-19-10-20(28)13-27(19)22(30)12-24(3,4)5/h6-9,14-15,19-20,28H,10-13H2,1-5H3,(H,26,29)/t15-,19?,20+/m0/s1
InChIKeyLJALIHVKDDKGHH-DVLXCBSQSA-N
XLogP4.08
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155188741
1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;formic acid
CID 175799858
(2S)-1-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535505
2-acetamido-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 175929916
(2S,4S)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide
CID 162006900
(2S,4R)-1-(3,3-dimethyl-2-propan-2-ylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 167092559
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,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide;methane;2-methylpropane
CID 158186210
ethane;(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide;methane
CID 163604172
(4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 168750480
(2R,4R)-1-[(2S)-2-(tert-butylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 158069000
(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

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidin-2-yl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]acetamide?
The IUPAC name of 2-[(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidin-2-yl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]acetamide (CID 178102131) is 2-[(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidin-2-yl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidin-2-yl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-[(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidin-2-yl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]acetamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)CC2C[C@@H](O)CN2C(=O)CC(C)(C)C)cc1.
What is the InChIKey of 2-[(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidin-2-yl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]acetamide?
The InChIKey is LJALIHVKDDKGHH-DVLXCBSQSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-15(17-6-8-18(9-7-17)23-16(2)25-14-31-23)26-21(29)11-19-10-20(28)13-27(19)22(30)12-24(3,4)5/h6-9,14-15,19-20,28H,10-13H2,1-5H3,(H,26,29)/t15-,19?,20+/m0/s1.
What are the key properties of 2-[(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidin-2-yl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]acetamide?
2-[(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidin-2-yl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]acetamide has a molecular weight of 443.61 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidin-2-yl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 178102131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).