1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one

C27H30N2O3S — CID 157077370

IUPAC1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one
SMILESCCC1(C(=O)CCc2ccc(-c3scnc3C)cc2)C[C@@H](O)CN1C(=O)c1cccc(C)c1
InChIInChI=1S/C27H30N2O3S/c1-4-27(15-23(30)16-29(27)26(32)22-7-5-6-18(2)14-22)24(31)13-10-20-8-11-21(12-9-20)25-19(3)28-17-33-25/h5-9,11-12,14,17,23,30H,4,10,13,15-16H2,1-3H3/t23-,27?/m1/s1
InChIKeyATRJOGHNZUUODM-BRIWLPCBSA-N
MW462.62 g/mol
LogP4.98
Rot. Bonds7

About 1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one

1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one (PubChem CID 157077370) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is 1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one
PubChem CID157077370
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC Name1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one
SMILESCCC1(C(=O)CCc2ccc(-c3scnc3C)cc2)C[C@@H](O)CN1C(=O)c1cccc(C)c1
InChIInChI=1S/C27H30N2O3S/c1-4-27(15-23(30)16-29(27)26(32)22-7-5-6-18(2)14-22)24(31)13-10-20-8-11-21(12-9-20)25-19(3)28-17-33-25/h5-9,11-12,14,17,23,30H,4,10,13,15-16H2,1-3H3/t23-,27?/m1/s1
InChIKeyATRJOGHNZUUODM-BRIWLPCBSA-N
XLogP4.98
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;N-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methylphenyl)propanamide
CID 167652875
2-amino-3,3,3-trifluoro-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]propan-1-one;1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;(2S,4R)-4-hydroxy-N-isocyano-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N'-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboximidamide;(2S,4R)-4-hydroxy-4-methyl-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid;N-[1,1,1-trifluoro-3-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-oxopropan-2-yl]acetamide
CID 159555393
(4R)-2-ethyl-4-hydroxy-1-[hydroxy-(3-methoxyphenyl)methyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 138656652
4,4-dimethyl-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-3-ol
CID 139020668
1-[(4R)-4-hydroxy-2-methyl-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;2-[(2S)-1-[(2S,4S)-4-hydroxy-4-methyl-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-[[(2S)-3-[(2R,4S)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]-4-methylpentanamide;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide;2-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-3H-isoindol-1-one;N-[(1R)-2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]-4-methylpentanamide;2-[(2S)-3-methyl-1-[(2S)-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-oxopyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one
CID 159570031
N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide
CID 157104709
2-amino-3,3,3-trifluoro-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]propan-1-one
CID 157064546
(2S,4R)-1-tert-butyl-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 141398988
(2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione
CID 159707617
(2S,4R)-4-hydroxy-1-(3-hydroxy-2-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 72734458
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
2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]butan-1-one
CID 157186647

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one?
The IUPAC name of 1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one (CID 157077370) is 1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one.
What is the SMILES notation for 1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one?
The canonical SMILES for 1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one is CCC1(C(=O)CCc2ccc(-c3scnc3C)cc2)C[C@@H](O)CN1C(=O)c1cccc(C)c1.
What is the InChIKey of 1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one?
The InChIKey is ATRJOGHNZUUODM-BRIWLPCBSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-4-27(15-23(30)16-29(27)26(32)22-7-5-6-18(2)14-22)24(31)13-10-20-8-11-21(12-9-20)25-19(3)28-17-33-25/h5-9,11-12,14,17,23,30H,4,10,13,15-16H2,1-3H3/t23-,27?/m1/s1.
What are the key properties of 1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one?
1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one has a molecular weight of 462.62 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one is sourced from PubChem (CID 157077370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).