2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxy-3H-isoindol-1-one

C31H35N3O5S — CID 157449997

IUPAC2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxy-3H-isoindol-1-one
SMILESCOc1ccc2c(c1)CN([C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c3scnc3C)cc1)C(C)C)C2=O
InChIInChI=1S/C31H35N3O5S/c1-18(2)28(34-15-22-13-24(39-4)10-11-25(22)30(34)37)31(38)33-16-23(35)14-26(33)27(36)12-7-20-5-8-21(9-6-20)29-19(3)32-17-40-29/h5-6,8-11,13,17-18,23,26,28,35H,7,12,14-16H2,1-4H3/t23-,26+,28+/m1/s1
InChIKeyJEIANJKDHOWNIJ-KHGZIGHDSA-N
MW561.70 g/mol
LogP4.27
Rot. Bonds9

About 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxy-3H-isoindol-1-one

2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxy-3H-isoindol-1-one (PubChem CID 157449997) has the molecular formula C31H35N3O5S and a molecular weight of 561.70 g/mol. Its IUPAC name is 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxy-3H-isoindol-1-one
PubChem CID157449997
Molecular FormulaC31H35N3O5S
Molecular Weight561.70 g/mol
Exact Mass561.23
IUPAC Name2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxy-3H-isoindol-1-one
SMILESCOc1ccc2c(c1)CN([C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c3scnc3C)cc1)C(C)C)C2=O
InChIInChI=1S/C31H35N3O5S/c1-18(2)28(34-15-22-13-24(39-4)10-11-25(22)30(34)37)31(38)33-16-23(35)14-26(33)27(36)12-7-20-5-8-21(9-6-20)29-19(3)32-17-40-29/h5-6,8-11,13,17-18,23,26,28,35H,7,12,14-16H2,1-4H3/t23-,26+,28+/m1/s1
InChIKeyJEIANJKDHOWNIJ-KHGZIGHDSA-N
XLogP4.27
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.70
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxy-3H-isoindol-1-one with MolForge

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Related Compounds

5-butyl-2-[(2S)-1-[(2S,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
CID 157252048
2-[(2S)-1-[(2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-fluoro-2-[(2S)-1-[(2S,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
CID 157097299
(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
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
2-[(2S)-1-[(2S,4R)-2-[3-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;N-[2-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-oxoethyl]acetamide;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide;N-[1,1,1-trifluoro-3-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-oxopropan-2-yl]acetamide
CID 158422551
5-bromo-2-[(2S)-1-[(2S,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;2-[(2S)-1-[(2S,4R)-2-[(3R)-3-(4-bromophenyl)butanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;N-[(2S)-1-[(2S,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]-2-phenylacetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-isocyano-3H-isoindol-1-one
CID 158275428
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)-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)-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-[(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)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamido-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 135216854

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxy-3H-isoindol-1-one?
The IUPAC name of 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxy-3H-isoindol-1-one (CID 157449997) is 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxy-3H-isoindol-1-one?
The canonical SMILES for 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxy-3H-isoindol-1-one is COc1ccc2c(c1)CN([C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c3scnc3C)cc1)C(C)C)C2=O.
What is the InChIKey of 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxy-3H-isoindol-1-one?
The InChIKey is JEIANJKDHOWNIJ-KHGZIGHDSA-N. The full InChI is InChI=1S/C31H35N3O5S/c1-18(2)28(34-15-22-13-24(39-4)10-11-25(22)30(34)37)31(38)33-16-23(35)14-26(33)27(36)12-7-20-5-8-21(9-6-20)29-19(3)32-17-40-29/h5-6,8-11,13,17-18,23,26,28,35H,7,12,14-16H2,1-4H3/t23-,26+,28+/m1/s1.
What are the key properties of 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxy-3H-isoindol-1-one?
2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxy-3H-isoindol-1-one has a molecular weight of 561.70 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxy-3H-isoindol-1-one is sourced from PubChem (CID 157449997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).