2-[(2S,4R)-4-hydroxy-1-(1-hydroxy-3,3-dimethylbutyl)pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide

C23H33N3O3S — CID 155189841

IUPAC2-[(2S,4R)-4-hydroxy-1-(1-hydroxy-3,3-dimethylbutyl)pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide
SMILESCc1ncsc1-c1ccc(CNC(=O)C[C@@H]2C[C@@H](O)CN2C(O)CC(C)(C)C)cc1
InChIInChI=1S/C23H33N3O3S/c1-15-22(30-14-25-15)17-7-5-16(6-8-17)12-24-20(28)10-18-9-19(27)13-26(18)21(29)11-23(2,3)4/h5-8,14,18-19,21,27,29H,9-13H2,1-4H3,(H,24,28)/t18-,19+,21?/m0/s1
InChIKeySKGOXLPOIHBJGH-KTVLMBSMSA-N
MW431.60 g/mol
LogP3.31
Rot. Bonds7

About 2-[(2S,4R)-4-hydroxy-1-(1-hydroxy-3,3-dimethylbutyl)pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide

2-[(2S,4R)-4-hydroxy-1-(1-hydroxy-3,3-dimethylbutyl)pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide (PubChem CID 155189841) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is 2-[(2S,4R)-4-hydroxy-1-(1-hydroxy-3,3-dimethylbutyl)pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(2S,4R)-4-hydroxy-1-(1-hydroxy-3,3-dimethylbutyl)pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide
PubChem CID155189841
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Name2-[(2S,4R)-4-hydroxy-1-(1-hydroxy-3,3-dimethylbutyl)pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide
SMILESCc1ncsc1-c1ccc(CNC(=O)C[C@@H]2C[C@@H](O)CN2C(O)CC(C)(C)C)cc1
InChIInChI=1S/C23H33N3O3S/c1-15-22(30-14-25-15)17-7-5-16(6-8-17)12-24-20(28)10-18-9-19(27)13-26(18)21(29)11-23(2,3)4/h5-8,14,18-19,21,27,29H,9-13H2,1-4H3,(H,24,28)/t18-,19+,21?/m0/s1
InChIKeySKGOXLPOIHBJGH-KTVLMBSMSA-N
XLogP3.31
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-1-[(2S)-2-amino-1-hydroxy-3,3-dimethylbutyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166786722
(2S,4R)-1-tert-butyl-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 141398988
tert-butyl (2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 122539904
(2R,4R)-1-[(2S)-2-amino-2-cyclopropyl-1-hydroxyethyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170033680
1-formyl-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142596813
9-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-9-oxononanoic acid
CID 170205884
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
(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
(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,4R)-1-[(2S)-3,3-dimethyl-2-propan-2-ylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146201796
(2S,4S)-1-[(2S)-2-ethyl-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 157298407
(2S,4R)-4-hydroxy-1-[hydroxy-(3-hydroxy-2-methylphenyl)methyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155026984

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-hydroxy-1-(1-hydroxy-3,3-dimethylbutyl)pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(2S,4R)-4-hydroxy-1-(1-hydroxy-3,3-dimethylbutyl)pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide (CID 155189841) is 2-[(2S,4R)-4-hydroxy-1-(1-hydroxy-3,3-dimethylbutyl)pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(2S,4R)-4-hydroxy-1-(1-hydroxy-3,3-dimethylbutyl)pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(2S,4R)-4-hydroxy-1-(1-hydroxy-3,3-dimethylbutyl)pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide is Cc1ncsc1-c1ccc(CNC(=O)C[C@@H]2C[C@@H](O)CN2C(O)CC(C)(C)C)cc1.
What is the InChIKey of 2-[(2S,4R)-4-hydroxy-1-(1-hydroxy-3,3-dimethylbutyl)pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide?
The InChIKey is SKGOXLPOIHBJGH-KTVLMBSMSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-15-22(30-14-25-15)17-7-5-16(6-8-17)12-24-20(28)10-18-9-19(27)13-26(18)21(29)11-23(2,3)4/h5-8,14,18-19,21,27,29H,9-13H2,1-4H3,(H,24,28)/t18-,19+,21?/m0/s1.
What are the key properties of 2-[(2S,4R)-4-hydroxy-1-(1-hydroxy-3,3-dimethylbutyl)pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide?
2-[(2S,4R)-4-hydroxy-1-(1-hydroxy-3,3-dimethylbutyl)pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide has a molecular weight of 431.60 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-4-hydroxy-1-(1-hydroxy-3,3-dimethylbutyl)pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 155189841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).