About 4-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;1-[(2S,4R)-1-[(2S)-2-cyclopentyl-2-(3-methylbutylamino)acetyl]-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-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]-3-methylbutanamide;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-methylpropanamide;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]-4-methylpentanamide
4-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;1-[(2S,4R)-1-[(2S)-2-cyclopentyl-2-(3-methylbutylamino)acetyl]-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-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]-3-methylbutanamide;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-methylpropanamide;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]-4-methylpentanamide (PubChem CID 162033457) has the molecular formula C141H186BrN15O19S6
and a molecular weight of 2667.43 g/mol. Its IUPAC name is 4-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;1-[(2S,4R)-1-[(2S)-2-cyclopentyl-2-(3-methylbutylamino)acetyl]-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-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]-3-methylbutanamide;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-methylpropanamide;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]-4-methylpentanamide.
Frequently Asked Questions
What is the IUPAC name of 4-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;1-[(2S,4R)-1-[(2S)-2-cyclopentyl-2-(3-methylbutylamino)acetyl]-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-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]-3-methylbutanamide;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-methylpropanamide;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]-4-methylpentanamide?
The IUPAC name of 4-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;1-[(2S,4R)-1-[(2S)-2-cyclopentyl-2-(3-methylbutylamino)acetyl]-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-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]-3-methylbutanamide;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-methylpropanamide;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]-4-methylpentanamide (CID 162033457) is 4-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;1-[(2S,4R)-1-[(2S)-2-cyclopentyl-2-(3-methylbutylamino)acetyl]-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-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]-3-methylbutanamide;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-methylpropanamide;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]-4-methylpentanamide.
What is the SMILES notation for 4-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;1-[(2S,4R)-1-[(2S)-2-cyclopentyl-2-(3-methylbutylamino)acetyl]-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-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]-3-methylbutanamide;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-methylpropanamide;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]-4-methylpentanamide?
The canonical SMILES for 4-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;1-[(2S,4R)-1-[(2S)-2-cyclopentyl-2-(3-methylbutylamino)acetyl]-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-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]-3-methylbutanamide;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-methylpropanamide;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]-4-methylpentanamide is CSC[C@H](NC(=O)CCC(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C(C)C)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CC(C)C)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NCCC(C)C)C2CCCC2)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3c(Br)cccc3C2=O)cc1.
What is the InChIKey of 4-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;1-[(2S,4R)-1-[(2S)-2-cyclopentyl-2-(3-methylbutylamino)acetyl]-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-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]-3-methylbutanamide;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-methylpropanamide;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]-4-methylpentanamide?
The InChIKey is YWILWANTZMIZCQ-UGEKBXKKSA-N. The full InChI is InChI=1S/C30H32BrN3O4S.C29H41N3O3S.C28H39N3O4S.C27H37N3O4S2.C27H37N3O4S/c1-17(2)27(34-15-23-22(29(34)37)5-4-6-24(23)31)30(38)33-14-21(35)13-25(33)26(36)12-9-19-7-10-20(11-8-19)28-18(3)32-16-39-28;1-19(2)14-15-30-27(22-6-4-5-7-22)29(35)32-17-24(33)16-25(32)26(34)13-10-21-8-11-23(12-9-21)28-20(3)31-18-36-28;1-17(2)13-24(34)30-26(28(4,5)6)27(35)31-15-21(32)14-22(31)23(33)12-9-19-7-10-20(11-8-19)25-18(3)29-16-36-25;1-17(2)5-12-25(33)29-22(15-35-4)27(34)30-14-21(31)13-23(30)24(32)11-8-19-6-9-20(10-7-19)26-18(3)28-16-36-26;1-16(2)25(33)29-24(27(4,5)6)26(34)30-14-20(31)13-21(30)22(32)12-9-18-7-10-19(11-8-18)23-17(3)28-15-35-23/h4-8,10-11,16-17,21,25,27,35H,9,12-15H2,1-3H3;8-9,11-12,18-19,22,24-25,27,30,33H,4-7,10,13-17H2,1-3H3;7-8,10-11,16-17,21-22,26,32H,9,12-15H2,1-6H3,(H,30,34);6-7,9-10,16-17,21-23,31H,5,8,11-15H2,1-4H3,(H,29,33);7-8,10-11,15-16,20-21,24,31H,9,12-14H2,1-6H3,(H,29,33)/t21-,25+,27+;24-,25+,27+;21-,22+,26-;21-,22+,23+;20-,21+,24-/m11111/s1.
What are the key properties of 4-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;1-[(2S,4R)-1-[(2S)-2-cyclopentyl-2-(3-methylbutylamino)acetyl]-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-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]-3-methylbutanamide;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-methylpropanamide;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]-4-methylpentanamide?
4-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;1-[(2S,4R)-1-[(2S)-2-cyclopentyl-2-(3-methylbutylamino)acetyl]-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-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]-3-methylbutanamide;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-methylpropanamide;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]-4-methylpentanamide has a molecular weight of 2667.43 g/mol, XLogP of 21.60, 48 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-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;1-[(2S,4R)-1-[(2S)-2-cyclopentyl-2-(3-methylbutylamino)acetyl]-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-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]-3-methylbutanamide;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-methylpropanamide;N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 162033457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).