About 2-[(2S)-1-[(2S,4R)-2-[3-[3-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;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(2-methylpyrazol-3-yl)phenyl]propanoyl]pyrrolidin-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;[(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] acetate;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-(4-morpholin-4-ylphenyl)propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
2-[(2S)-1-[(2S,4R)-2-[3-[3-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;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(2-methylpyrazol-3-yl)phenyl]propanoyl]pyrrolidin-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;[(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] acetate;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-(4-morpholin-4-ylphenyl)propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one (PubChem CID 161015092) has the molecular formula C133H154FN15O22S3
and a molecular weight of 2429.98 g/mol. Its IUPAC name is 2-[(2S)-1-[(2S,4R)-2-[3-[3-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;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(2-methylpyrazol-3-yl)phenyl]propanoyl]pyrrolidin-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;[(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] acetate;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-(4-morpholin-4-ylphenyl)propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one.
Frequently Asked Questions
What is the IUPAC name of 2-[(2S)-1-[(2S,4R)-2-[3-[3-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;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(2-methylpyrazol-3-yl)phenyl]propanoyl]pyrrolidin-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;[(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] acetate;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-(4-morpholin-4-ylphenyl)propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(2S)-1-[(2S,4R)-2-[3-[3-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;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(2-methylpyrazol-3-yl)phenyl]propanoyl]pyrrolidin-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;[(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] acetate;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-(4-morpholin-4-ylphenyl)propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one (CID 161015092) is 2-[(2S)-1-[(2S,4R)-2-[3-[3-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;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(2-methylpyrazol-3-yl)phenyl]propanoyl]pyrrolidin-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;[(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] acetate;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-(4-morpholin-4-ylphenyl)propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(2S)-1-[(2S,4R)-2-[3-[3-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;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(2-methylpyrazol-3-yl)phenyl]propanoyl]pyrrolidin-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;[(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] acetate;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-(4-morpholin-4-ylphenyl)propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(2S)-1-[(2S,4R)-2-[3-[3-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;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(2-methylpyrazol-3-yl)phenyl]propanoyl]pyrrolidin-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;[(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] acetate;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-(4-morpholin-4-ylphenyl)propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one is CC(=O)NCC(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C)cc1.CC(=O)O[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C)cc1.CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2ccnn2C)cc1)N1Cc2ccccc2C1=O.CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(N2CCOCC2)cc1)N1Cc2ccccc2C1=O.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1F.
What is the InChIKey of 2-[(2S)-1-[(2S,4R)-2-[3-[3-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;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(2-methylpyrazol-3-yl)phenyl]propanoyl]pyrrolidin-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;[(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] acetate;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-(4-morpholin-4-ylphenyl)propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?
The InChIKey is TXPSNNRFBBBRIJ-ZKKMGRCBSA-N. The full InChI is InChI=1S/C30H32FN3O4S.C30H34N4O4.C30H37N3O5.C22H26N2O5S.C21H25N3O4S/c1-17(2)27(34-14-20-6-4-5-7-22(20)29(34)37)30(38)33-15-21(35)13-25(33)26(36)11-9-19-8-10-23(24(31)12-19)28-18(3)32-16-39-28;1-19(2)28(34-17-22-6-4-5-7-24(22)29(34)37)30(38)33-18-23(35)16-26(33)27(36)13-10-20-8-11-21(12-9-20)25-14-15-31-32(25)3;1-20(2)28(33-18-22-5-3-4-6-25(22)29(33)36)30(37)32-19-24(34)17-26(32)27(35)12-9-21-7-10-23(11-8-21)31-13-15-38-16-14-31;1-13-21(30-12-23-13)17-7-4-16(5-8-17)6-9-20(27)19-10-18(26)11-24(19)22(28)14(2)29-15(3)25;1-13-21(29-12-23-13)16-6-3-15(4-7-16)5-8-19(27)18-9-17(26)11-24(18)20(28)10-22-14(2)25/h4-8,10,12,16-17,21,25,27,35H,9,11,13-15H2,1-3H3;4-9,11-12,14-15,19,23,26,28,35H,10,13,16-18H2,1-3H3;3-8,10-11,20,24,26,28,34H,9,12-19H2,1-2H3;4-5,7-8,12,14,18-19,26H,6,9-11H2,1-3H3;3-4,6-7,12,17-18,26H,5,8-11H2,1-2H3,(H,22,25)/t21-,25+,27+;23-,26+,28+;24-,26+,28+;14-,18+,19-;17-,18+/m11101/s1.
What are the key properties of 2-[(2S)-1-[(2S,4R)-2-[3-[3-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;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(2-methylpyrazol-3-yl)phenyl]propanoyl]pyrrolidin-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;[(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] acetate;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-(4-morpholin-4-ylphenyl)propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?
2-[(2S)-1-[(2S,4R)-2-[3-[3-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;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(2-methylpyrazol-3-yl)phenyl]propanoyl]pyrrolidin-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;[(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] acetate;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-(4-morpholin-4-ylphenyl)propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one has a molecular weight of 2429.98 g/mol, XLogP of 14.55, 38 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2S,4R)-2-[3-[3-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;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(2-methylpyrazol-3-yl)phenyl]propanoyl]pyrrolidin-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;[(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] acetate;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-(4-morpholin-4-ylphenyl)propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 161015092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).