(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

C29H31BrN4O4S — CID 122529143

IUPAC(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
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3c(Br)cccc3C2=O)cc1
InChIInChI=1S/C29H31BrN4O4S/c1-16(2)25(34-14-22-21(28(34)37)5-4-6-23(22)30)29(38)33-13-20(35)11-24(33)27(36)31-12-18-7-9-19(10-8-18)26-17(3)32-15-39-26/h4-10,15-16,20,24-25,35H,11-14H2,1-3H3,(H,31,36)/t20-,24+,25+/m1/s1
InChIKeyGVGRVMHQPPDFKJ-YNJKOYDBSA-N
MW611.56 g/mol
LogP4.14
Rot. Bonds7

About (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

(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 (PubChem CID 122529143) has the molecular formula C29H31BrN4O4S and a molecular weight of 611.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122529143
Molecular FormulaC29H31BrN4O4S
Molecular Weight611.56 g/mol
Exact Mass610.12
IUPAC Name(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
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3c(Br)cccc3C2=O)cc1
InChIInChI=1S/C29H31BrN4O4S/c1-16(2)25(34-14-22-21(28(34)37)5-4-6-23(22)30)29(38)33-13-20(35)11-24(33)27(36)31-12-18-7-9-19(10-8-18)26-17(3)32-15-39-26/h4-10,15-16,20,24-25,35H,11-14H2,1-3H3,(H,31,36)/t20-,24+,25+/m1/s1
InChIKeyGVGRVMHQPPDFKJ-YNJKOYDBSA-N
XLogP4.14
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.56
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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,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-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
(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)-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,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)-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)-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
(2S,4R)-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 122529189
(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 167595168

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3c(Br)cccc3C2=O)cc1.
What is the InChIKey of (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?
The InChIKey is GVGRVMHQPPDFKJ-YNJKOYDBSA-N. The full InChI is InChI=1S/C29H31BrN4O4S/c1-16(2)25(34-14-22-21(28(34)37)5-4-6-23(22)30)29(38)33-13-20(35)11-24(33)27(36)31-12-18-7-9-19(10-8-18)26-17(3)32-15-39-26/h4-10,15-16,20,24-25,35H,11-14H2,1-3H3,(H,31,36)/t20-,24+,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 611.56 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122529143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).