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

C120H127F5N12O16S4 — CID 158473749

IUPAC6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-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-(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)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2cncs2)cc1)N1Cc2ccccc2C1=O.CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C(F)(F)F)cc1)N1Cc2ccccc2C1=O.CC[C@H](C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C)cc1)N1Cc2ccc(F)cc2C1=O.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1F
InChIInChI=1S/C31H34FN3O4S.C30H30F3N3O4S.C30H32FN3O4S.C29H31N3O4S/c1-4-18(2)28(35-15-22-10-11-23(32)13-25(22)30(35)38)31(39)34-16-24(36)14-26(34)27(37)12-7-20-5-8-21(9-6-20)29-19(3)33-17-40-29;1-17(2)25(36-14-20-5-3-4-6-22(20)28(36)39)29(40)35-15-21(37)13-23(35)24(38)12-9-18-7-10-19(11-8-18)26-27(30(31,32)33)34-16-41-26;1-17(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;1-18(2)27(32-15-21-5-3-4-6-23(21)28(32)35)29(36)31-16-22(33)13-24(31)25(34)12-9-19-7-10-20(11-8-19)26-14-30-17-37-26/h5-6,8-11,13,17-18,24,26,28,36H,4,7,12,14-16H2,1-3H3;3-8,10-11,16-17,21,23,25,37H,9,12-15H2,1-2H3;4-8,10,12,16-17,21,25,27,35H,9,11,13-15H2,1-3H3;3-8,10-11,14,17-18,22,24,27,33H,9,12-13,15-16H2,1-2H3/t18-,24+,26-,28-;21-,23+,25+;21-,25+,27+;22-,24+,27+/m0111/s1
InChIKeyHGRFBWXHZYGEHW-FGVCSGMASA-N
MW2216.66 g/mol
LogP18.12
Rot. Bonds33

About 6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-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-(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)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one

6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-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-(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)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one (PubChem CID 158473749) has the molecular formula C120H127F5N12O16S4 and a molecular weight of 2216.66 g/mol. Its IUPAC name is 6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-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-(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)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-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-(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)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
PubChem CID158473749
Molecular FormulaC120H127F5N12O16S4
Molecular Weight2216.66 g/mol
Exact Mass2214.83
IUPAC Name6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-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-(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)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2cncs2)cc1)N1Cc2ccccc2C1=O.CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C(F)(F)F)cc1)N1Cc2ccccc2C1=O.CC[C@H](C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C)cc1)N1Cc2ccc(F)cc2C1=O.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1F
InChIInChI=1S/C31H34FN3O4S.C30H30F3N3O4S.C30H32FN3O4S.C29H31N3O4S/c1-4-18(2)28(35-15-22-10-11-23(32)13-25(22)30(35)38)31(39)34-16-24(36)14-26(34)27(37)12-7-20-5-8-21(9-6-20)29-19(3)33-17-40-29;1-17(2)25(36-14-20-5-3-4-6-22(20)28(36)39)29(40)35-15-21(37)13-23(35)24(38)12-9-18-7-10-19(11-8-18)26-27(30(31,32)33)34-16-41-26;1-17(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;1-18(2)27(32-15-21-5-3-4-6-23(21)28(32)35)29(36)31-16-22(33)13-24(31)25(34)12-9-19-7-10-20(11-8-19)26-14-30-17-37-26/h5-6,8-11,13,17-18,24,26,28,36H,4,7,12,14-16H2,1-3H3;3-8,10-11,16-17,21,23,25,37H,9,12-15H2,1-2H3;4-8,10,12,16-17,21,25,27,35H,9,11,13-15H2,1-3H3;3-8,10-11,14,17-18,22,24,27,33H,9,12-13,15-16H2,1-2H3/t18-,24+,26-,28-;21-,23+,25+;21-,25+,27+;22-,24+,27+/m0111/s1
InChIKeyHGRFBWXHZYGEHW-FGVCSGMASA-N
XLogP18.12
TPSA363.24 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds33
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002216.66
LogP ≤ 518.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Analyze 6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-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-(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)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one with MolForge

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Related Compounds

(2S,4R)-1-[(2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[[5-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 134582373
(2S,4R)-1-[(2S)-2-[[4-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146526506
7-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 157064177
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;(2S,4R)-4-hydroxy-N-isocyano-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-carboximidamide;(2S,4S)-4-hydroxy-4-methyl-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-hydroxy-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;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 157064545
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 157097301
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
CID 157136614
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
CID 157136615
4-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 157277122
CID 157307689
CID 157307689
2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
CID 157307690
6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 157307691
6-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 157658527

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-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-(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)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?
The IUPAC name of 6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-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-(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)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one (CID 158473749) is 6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-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-(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)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-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-(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)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-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-(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)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2cncs2)cc1)N1Cc2ccccc2C1=O.CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C(F)(F)F)cc1)N1Cc2ccccc2C1=O.CC[C@H](C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C)cc1)N1Cc2ccc(F)cc2C1=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 6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-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-(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)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?
The InChIKey is HGRFBWXHZYGEHW-FGVCSGMASA-N. The full InChI is InChI=1S/C31H34FN3O4S.C30H30F3N3O4S.C30H32FN3O4S.C29H31N3O4S/c1-4-18(2)28(35-15-22-10-11-23(32)13-25(22)30(35)38)31(39)34-16-24(36)14-26(34)27(37)12-7-20-5-8-21(9-6-20)29-19(3)33-17-40-29;1-17(2)25(36-14-20-5-3-4-6-22(20)28(36)39)29(40)35-15-21(37)13-23(35)24(38)12-9-18-7-10-19(11-8-18)26-27(30(31,32)33)34-16-41-26;1-17(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;1-18(2)27(32-15-21-5-3-4-6-23(21)28(32)35)29(36)31-16-22(33)13-24(31)25(34)12-9-19-7-10-20(11-8-19)26-14-30-17-37-26/h5-6,8-11,13,17-18,24,26,28,36H,4,7,12,14-16H2,1-3H3;3-8,10-11,16-17,21,23,25,37H,9,12-15H2,1-2H3;4-8,10,12,16-17,21,25,27,35H,9,11,13-15H2,1-3H3;3-8,10-11,14,17-18,22,24,27,33H,9,12-13,15-16H2,1-2H3/t18-,24+,26-,28-;21-,23+,25+;21-,25+,27+;22-,24+,27+/m0111/s1.
What are the key properties of 6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-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-(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)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?
6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-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-(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)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one has a molecular weight of 2216.66 g/mol, XLogP of 18.12, 33 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-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-(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)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 158473749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).