(2S,4R)-N-[[3-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;(2S,4R)-1-[(3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
C141H155F5N20O20S5 — CID 158769180
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S,4R)-N-[[3-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;(2S,4R)-1-[(3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cncs2)cc1)N1Cc2ccccc2C1=O.CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C(F)(F)F)cc1)N1Cc2ccccc2C1=O.CC[C@H](C)C(C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)N1Cc2ccc(F)cc2C1=O.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2CCCC2=O)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1F
InChIInChI=1S/C30H33FN4O4S.C29H29F3N4O4S.C29H31FN4O4S.C28H30N4O4S.C25H32N4O4S/c1-4-17(2)26(35-14-21-9-10-22(31)11-24(21)29(35)38)30(39)34-15-23(36)12-25(34)28(37)32-13-19-5-7-20(8-6-19)27-18(3)33-16-40-27;1-16(2)23(36-13-19-5-3-4-6-21(19)27(36)39)28(40)35-14-20(37)11-22(35)26(38)33-12-17-7-9-18(10-8-17)24-25(29(30,31)32)34-15-41-24;1-16(2)25(34-13-19-6-4-5-7-21(19)28(34)37)29(38)33-14-20(35)11-24(33)27(36)31-12-18-8-9-22(23(30)10-18)26-17(3)32-15-39-26;1-17(2)25(32-14-20-5-3-4-6-22(20)27(32)35)28(36)31-15-21(33)11-23(31)26(34)30-12-18-7-9-19(10-8-18)24-13-29-16-37-24;1-15(2)22(28-10-4-5-21(28)31)25(33)29-13-19(30)11-20(29)24(32)26-12-17-6-8-18(9-7-17)23-16(3)27-14-34-23/h5-11,16-17,23,25-26,36H,4,12-15H2,1-3H3,(H,32,37);3-10,15-16,20,22-23,37H,11-14H2,1-2H3,(H,33,38);4-10,15-16,20,24-25,35H,11-14H2,1-3H3,(H,31,36);3-10,13,16-17,21,23,25,33H,11-12,14-15H2,1-2H3,(H,30,34);6-9,14-15,19-20,22,30H,4-5,10-13H2,1-3H3,(H,26,32)/t17-,23+,25-,26?;20-,22+,23+;20-,24+,25+;21-,23+,25+;19-,20+,22+/m01111/s1
InChIKeyIPQNGBJELWHEKI-IUXYCPNUSA-N
MW2705.24 g/mol
LogP16.92
Rot. Bonds36
About (2S,4R)-N-[[3-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;(2S,4R)-1-[(3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
(2S,4R)-N-[[3-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;(2S,4R)-1-[(3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 158769180) has the molecular formula C141H155F5N20O20S5 and a molecular weight of 2705.24 g/mol. Its IUPAC name is (2S,4R)-N-[[3-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;(2S,4R)-1-[(3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
Molecular Properties
| Compound Name | (2S,4R)-N-[[3-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;(2S,4R)-1-[(3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide |
|---|---|
| PubChem CID | 158769180 |
| Molecular Formula | C141H155F5N20O20S5 |
| Molecular Weight | 2705.24 g/mol |
| Exact Mass | 2703.03 |
| IUPAC Name | (2S,4R)-N-[[3-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;(2S,4R)-1-[(3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide |
| SMILES | CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cncs2)cc1)N1Cc2ccccc2C1=O.CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C(F)(F)F)cc1)N1Cc2ccccc2C1=O.CC[C@H](C)C(C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)N1Cc2ccc(F)cc2C1=O.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2CCCC2=O)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1F |
| InChI | InChI=1S/C30H33FN4O4S.C29H29F3N4O4S.C29H31FN4O4S.C28H30N4O4S.C25H32N4O4S/c1-4-17(2)26(35-14-21-9-10-22(31)11-24(21)29(35)38)30(39)34-15-23(36)12-25(34)28(37)32-13-19-5-7-20(8-6-19)27-18(3)33-16-40-27;1-16(2)23(36-13-19-5-3-4-6-21(19)27(36)39)28(40)35-14-20(37)11-22(35)26(38)33-12-17-7-9-18(10-8-17)24-25(29(30,31)32)34-15-41-24;1-16(2)25(34-13-19-6-4-5-7-21(19)28(34)37)29(38)33-14-20(35)11-24(33)27(36)31-12-18-8-9-22(23(30)10-18)26-17(3)32-15-39-26;1-17(2)25(32-14-20-5-3-4-6-22(20)27(32)35)28(36)31-15-21(33)11-23(31)26(34)30-12-18-7-9-19(10-8-18)24-13-29-16-37-24;1-15(2)22(28-10-4-5-21(28)31)25(33)29-13-19(30)11-20(29)24(32)26-12-17-6-8-18(9-7-17)23-16(3)27-14-34-23/h5-11,16-17,23,25-26,36H,4,12-15H2,1-3H3,(H,32,37);3-10,15-16,20,22-23,37H,11-14H2,1-2H3,(H,33,38);4-10,15-16,20,24-25,35H,11-14H2,1-3H3,(H,31,36);3-10,13,16-17,21,23,25,33H,11-12,14-15H2,1-2H3,(H,30,34);6-9,14-15,19-20,22,30H,4-5,10-13H2,1-3H3,(H,26,32)/t17-,23+,25-,26?;20-,22+,23+;20-,24+,25+;21-,23+,25+;19-,20+,22+/m01111/s1 |
| InChIKey | IPQNGBJELWHEKI-IUXYCPNUSA-N |
| XLogP | 16.92 |
| TPSA | 514.20 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 191 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2705.24 |
| LogP ≤ 5 | 16.92 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 30 |
Frequently Asked Questions
What is the IUPAC name of (2S,4R)-N-[[3-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;(2S,4R)-1-[(3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[3-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;(2S,4R)-1-[(3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 158769180) is (2S,4R)-N-[[3-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;(2S,4R)-1-[(3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[3-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;(2S,4R)-1-[(3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[3-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;(2S,4R)-1-[(3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cncs2)cc1)N1Cc2ccccc2C1=O.CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C(F)(F)F)cc1)N1Cc2ccccc2C1=O.CC[C@H](C)C(C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)N1Cc2ccc(F)cc2C1=O.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2CCCC2=O)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1F.
What is the InChIKey of (2S,4R)-N-[[3-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;(2S,4R)-1-[(3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is IPQNGBJELWHEKI-IUXYCPNUSA-N. The full InChI is InChI=1S/C30H33FN4O4S.C29H29F3N4O4S.C29H31FN4O4S.C28H30N4O4S.C25H32N4O4S/c1-4-17(2)26(35-14-21-9-10-22(31)11-24(21)29(35)38)30(39)34-15-23(36)12-25(34)28(37)32-13-19-5-7-20(8-6-19)27-18(3)33-16-40-27;1-16(2)23(36-13-19-5-3-4-6-21(19)27(36)39)28(40)35-14-20(37)11-22(35)26(38)33-12-17-7-9-18(10-8-17)24-25(29(30,31)32)34-15-41-24;1-16(2)25(34-13-19-6-4-5-7-21(19)28(34)37)29(38)33-14-20(35)11-24(33)27(36)31-12-18-8-9-22(23(30)10-18)26-17(3)32-15-39-26;1-17(2)25(32-14-20-5-3-4-6-22(20)27(32)35)28(36)31-15-21(33)11-23(31)26(34)30-12-18-7-9-19(10-8-18)24-13-29-16-37-24;1-15(2)22(28-10-4-5-21(28)31)25(33)29-13-19(30)11-20(29)24(32)26-12-17-6-8-18(9-7-17)23-16(3)27-14-34-23/h5-11,16-17,23,25-26,36H,4,12-15H2,1-3H3,(H,32,37);3-10,15-16,20,22-23,37H,11-14H2,1-2H3,(H,33,38);4-10,15-16,20,24-25,35H,11-14H2,1-3H3,(H,31,36);3-10,13,16-17,21,23,25,33H,11-12,14-15H2,1-2H3,(H,30,34);6-9,14-15,19-20,22,30H,4-5,10-13H2,1-3H3,(H,26,32)/t17-,23+,25-,26?;20-,22+,23+;20-,24+,25+;21-,23+,25+;19-,20+,22+/m01111/s1.
What are the key properties of (2S,4R)-N-[[3-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;(2S,4R)-1-[(3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[[3-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;(2S,4R)-1-[(3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 2705.24 g/mol, XLogP of 16.92, 36 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[3-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;(2S,4R)-1-[(3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 158769180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158769180 — identifiers, structure, computed properties (public domain)
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