6-fluoro-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;1-[(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]pyrrolidin-2-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-[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

C115H123F7N12O16S4 — CID 159436741

IUPAC6-fluoro-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;1-[(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]pyrrolidin-2-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-[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(C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C(F)(F)F)cc1)N1Cc2ccccc2C1=O.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)N1Cc2ccc(F)cc2C1=O.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2CCCC2=O)cc1
InChIInChI=1S/C30H29F4N3O4S.C30H30F3N3O4S.C29H31N3O4S.C26H33N3O4S/c1-16(2)25(37-13-19-8-9-20(31)11-22(19)28(37)40)29(41)36-14-21(38)12-23(36)24(39)10-5-17-3-6-18(7-4-17)26-27(30(32,33)34)35-15-42-26;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;1-18(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;1-16(2)24(28-12-4-5-23(28)32)26(33)29-14-20(30)13-21(29)22(31)11-8-18-6-9-19(10-7-18)25-17(3)27-15-34-25/h3-4,6-9,11,15-16,21,23,25,38H,5,10,12-14H2,1-2H3;3-8,10-11,16-17,21,23,25,37H,9,12-15H2,1-2H3;3-8,10-11,14,17-18,22,24,27,33H,9,12-13,15-16H2,1-2H3;6-7,9-10,15-16,20-21,24,30H,4-5,8,11-14H2,1-3H3/t21-,23+,25+;21-,23+,25?;22-,24+,27+;20-,21+,24+/m1111/s1
InChIKeyLRRCAMBTHGCPKZ-HHFSJHEYSA-N
MW2190.57 g/mol
LogP17.27
Rot. Bonds32

About 6-fluoro-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;1-[(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]pyrrolidin-2-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-[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)-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;1-[(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]pyrrolidin-2-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-[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 159436741) has the molecular formula C115H123F7N12O16S4 and a molecular weight of 2190.57 g/mol. Its IUPAC name is 6-fluoro-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;1-[(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]pyrrolidin-2-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-[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)-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;1-[(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]pyrrolidin-2-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-[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 CID159436741
Molecular FormulaC115H123F7N12O16S4
Molecular Weight2190.57 g/mol
Exact Mass2188.80
IUPAC Name6-fluoro-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;1-[(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]pyrrolidin-2-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-[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(C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C(F)(F)F)cc1)N1Cc2ccccc2C1=O.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)N1Cc2ccc(F)cc2C1=O.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2CCCC2=O)cc1
InChIInChI=1S/C30H29F4N3O4S.C30H30F3N3O4S.C29H31N3O4S.C26H33N3O4S/c1-16(2)25(37-13-19-8-9-20(31)11-22(19)28(37)40)29(41)36-14-21(38)12-23(36)24(39)10-5-17-3-6-18(7-4-17)26-27(30(32,33)34)35-15-42-26;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;1-18(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;1-16(2)24(28-12-4-5-23(28)32)26(33)29-14-20(30)13-21(29)22(31)11-8-18-6-9-19(10-7-18)25-17(3)27-15-34-25/h3-4,6-9,11,15-16,21,23,25,38H,5,10,12-14H2,1-2H3;3-8,10-11,16-17,21,23,25,37H,9,12-15H2,1-2H3;3-8,10-11,14,17-18,22,24,27,33H,9,12-13,15-16H2,1-2H3;6-7,9-10,15-16,20-21,24,30H,4-5,8,11-14H2,1-3H3/t21-,23+,25+;21-,23+,25?;22-,24+,27+;20-,21+,24+/m1111/s1
InChIKeyLRRCAMBTHGCPKZ-HHFSJHEYSA-N
XLogP17.27
TPSA363.24 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002190.57
LogP ≤ 517.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Analyze 6-fluoro-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;1-[(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]pyrrolidin-2-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-[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)-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;1-[(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]pyrrolidin-2-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-[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)-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;1-[(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]pyrrolidin-2-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-[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 159436741) is 6-fluoro-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;1-[(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]pyrrolidin-2-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-[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)-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;1-[(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]pyrrolidin-2-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-[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)-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;1-[(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]pyrrolidin-2-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-[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(C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C(F)(F)F)cc1)N1Cc2ccccc2C1=O.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)N1Cc2ccc(F)cc2C1=O.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2CCCC2=O)cc1.
What is the InChIKey of 6-fluoro-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;1-[(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]pyrrolidin-2-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-[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 LRRCAMBTHGCPKZ-HHFSJHEYSA-N. The full InChI is InChI=1S/C30H29F4N3O4S.C30H30F3N3O4S.C29H31N3O4S.C26H33N3O4S/c1-16(2)25(37-13-19-8-9-20(31)11-22(19)28(37)40)29(41)36-14-21(38)12-23(36)24(39)10-5-17-3-6-18(7-4-17)26-27(30(32,33)34)35-15-42-26;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;1-18(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;1-16(2)24(28-12-4-5-23(28)32)26(33)29-14-20(30)13-21(29)22(31)11-8-18-6-9-19(10-7-18)25-17(3)27-15-34-25/h3-4,6-9,11,15-16,21,23,25,38H,5,10,12-14H2,1-2H3;3-8,10-11,16-17,21,23,25,37H,9,12-15H2,1-2H3;3-8,10-11,14,17-18,22,24,27,33H,9,12-13,15-16H2,1-2H3;6-7,9-10,15-16,20-21,24,30H,4-5,8,11-14H2,1-3H3/t21-,23+,25+;21-,23+,25?;22-,24+,27+;20-,21+,24+/m1111/s1.
What are the key properties of 6-fluoro-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;1-[(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]pyrrolidin-2-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-[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)-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;1-[(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]pyrrolidin-2-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-[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 2190.57 g/mol, XLogP of 17.27, 32 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-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;1-[(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]pyrrolidin-2-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-[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 159436741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).