(2S,4R)-4-hydroxy-1-[(2S)-2-(4-methoxy-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C30H34N4O5S — CID 122529210

IUPAC(2S,4R)-4-hydroxy-1-[(2S)-2-(4-methoxy-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc2c1C(=O)N([C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c3scnc3C)cc1)C(C)C)C2
InChIInChI=1S/C30H34N4O5S/c1-17(2)26(34-14-21-6-5-7-24(39-4)25(21)29(34)37)30(38)33-15-22(35)12-23(33)28(36)31-13-19-8-10-20(11-9-19)27-18(3)32-16-40-27/h5-11,16-17,22-23,26,35H,12-15H2,1-4H3,(H,31,36)/t22-,23+,26+/m1/s1
InChIKeyOOJPKSNELSHOJZ-UMFSSWHCSA-N
MW562.69 g/mol
LogP3.39
Rot. Bonds8

About (2S,4R)-4-hydroxy-1-[(2S)-2-(4-methoxy-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-2-(4-methoxy-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122529210) has the molecular formula C30H34N4O5S and a molecular weight of 562.69 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-(4-methoxy-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[(2S)-2-(4-methoxy-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122529210
Molecular FormulaC30H34N4O5S
Molecular Weight562.69 g/mol
Exact Mass562.22
IUPAC Name(2S,4R)-4-hydroxy-1-[(2S)-2-(4-methoxy-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc2c1C(=O)N([C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c3scnc3C)cc1)C(C)C)C2
InChIInChI=1S/C30H34N4O5S/c1-17(2)26(34-14-21-6-5-7-24(39-4)25(21)29(34)37)30(38)33-15-22(35)12-23(33)28(36)31-13-19-8-10-20(11-9-19)27-18(3)32-16-40-27/h5-11,16-17,22-23,26,35H,12-15H2,1-4H3,(H,31,36)/t22-,23+,26+/m1/s1
InChIKeyOOJPKSNELSHOJZ-UMFSSWHCSA-N
XLogP3.39
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.69
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4R)-4-hydroxy-1-[2-(4-methoxy-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122529212
(2S,4R)-4-hydroxy-1-[(2S)-2-(4-isocyano-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155652905
(2S,4R)-1-[(2S)-2-(7-bromo-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122529143
(2S,4R)-4-hydroxy-1-[(2S)-2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122529191
(2S,4R)-1-[(2S)-2-(5-cyano-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122528939
(2S,3R,4S)-4-hydroxy-3-[[2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]-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-carboxamide
CID 146521569
(2S,4R)-N-[[4-(4-ethenyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 122529199
(2S,4R)-N-[[4-cyclobutyl-3-[(3S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxo-3-(3-oxo-1H-isoindol-2-yl)butyl]phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 153216585
(4R)-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 155074546
2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(E)-2-isocyano-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
CID 165371358
4-hydroxy-1-(2-methylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170171241
(2S,4R)-1-[(2S)-2-[acetyl(methyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(4-cyclopropylphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(oxan-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 167649156

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-(4-methoxy-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-(4-methoxy-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 122529210) is (2S,4R)-4-hydroxy-1-[(2S)-2-(4-methoxy-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-2-(4-methoxy-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-(4-methoxy-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is COc1cccc2c1C(=O)N([C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c3scnc3C)cc1)C(C)C)C2.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-(4-methoxy-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is OOJPKSNELSHOJZ-UMFSSWHCSA-N. The full InChI is InChI=1S/C30H34N4O5S/c1-17(2)26(34-14-21-6-5-7-24(39-4)25(21)29(34)37)30(38)33-15-22(35)12-23(33)28(36)31-13-19-8-10-20(11-9-19)27-18(3)32-16-40-27/h5-11,16-17,22-23,26,35H,12-15H2,1-4H3,(H,31,36)/t22-,23+,26+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-(4-methoxy-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[(2S)-2-(4-methoxy-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 562.69 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[(2S)-2-(4-methoxy-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122529210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).