(2S,4R)-N-[[2-[4-[4-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]butoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[2-[3-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[4-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

C285H360Br5N45O39S5 — CID 158927453

IUPAC(2S,4R)-N-[[2-[4-[4-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]butoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[2-[3-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[4-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESC=C1c2ccccc2CN1[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCCCOCCCCOc1ccc(Nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)n2)cc1)C(C)C.C=C1c2ccccc2CN1[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCCOCCCCOCCCOc1ccc(Nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)n2)cc1)C(C)C.C=C1c2ccccc2CN1[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCCOCCCOc1ccc(Nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)n2)cc1)C(C)C.C=C1c2ccccc2CN1[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCOCCCOc1ccc(Nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)n2)cc1)C(C)C.C=C1c2ccccc2CN1[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCOCCOCCCOCCOCCOc1ccc(Nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)n2)cc1)C(C)C
InChIInChI=1S/C60H78BrN9O10S.C59H76BrN9O8S.C57H72BrN9O7S.C55H68BrN9O7S.C54H66BrN9O7S/c1-40(2)54(69-37-46-11-6-7-14-50(46)42(69)4)59(74)70-38-48(71)34-52(70)57(72)63-35-45-16-15-44(55-41(3)65-39-81-55)33-53(45)80-32-30-78-28-26-76-24-10-23-75-25-27-77-29-31-79-49-19-17-47(18-20-49)66-60-64-36-51(61)56(67-60)62-21-9-22-68(5)58(73)43-12-8-13-43;1-39(2)53(68-36-45-14-6-7-17-49(45)41(68)4)58(73)69-37-47(70)33-51(69)56(71)62-34-44-19-18-43(54-40(3)64-38-78-54)32-52(44)77-31-13-29-75-27-9-8-26-74-28-12-30-76-48-22-20-46(21-23-48)65-59-63-35-50(60)55(66-59)61-24-11-25-67(5)57(72)42-15-10-16-42;1-37(2)51(66-34-43-14-6-7-17-47(43)39(66)4)56(71)67-35-45(68)31-49(67)54(69)60-32-42-19-18-41(52-38(3)62-36-75-52)30-50(42)74-29-11-9-27-72-26-8-10-28-73-46-22-20-44(21-23-46)63-57-61-33-48(58)53(64-57)59-24-13-25-65(5)55(70)40-15-12-16-40;1-35(2)49(64-32-41-12-6-7-15-45(41)37(64)4)54(69)65-33-43(66)29-47(65)52(67)58-30-40-17-16-39(50-36(3)60-34-73-50)28-48(40)72-27-11-25-70-24-10-26-71-44-20-18-42(19-21-44)61-55-59-31-46(56)51(62-55)57-22-9-23-63(5)53(68)38-13-8-14-38;1-34(2)48(63-31-40-11-6-7-14-44(40)36(63)4)53(68)64-32-42(65)28-46(64)51(66)57-29-39-16-15-38(49-35(3)59-33-72-49)27-47(39)71-26-25-69-23-10-24-70-43-19-17-41(18-20-43)60-54-58-30-45(55)50(61-54)56-21-9-22-62(5)52(67)37-12-8-13-37/h6-7,11,14-20,33,36,39-40,43,48,52,54,71H,4,8-10,12-13,21-32,34-35,37-38H2,1-3,5H3,(H,63,72)(H2,62,64,66,67);6-7,14,17-23,32,35,38-39,42,47,51,53,70H,4,8-13,15-16,24-31,33-34,36-37H2,1-3,5H3,(H,62,71)(H2,61,63,65,66);6-7,14,17-23,30,33,36-37,40,45,49,51,68H,4,8-13,15-16,24-29,31-32,34-35H2,1-3,5H3,(H,60,69)(H2,59,61,63,64);6-7,12,15-21,28,31,34-35,38,43,47,49,66H,4,8-11,13-14,22-27,29-30,32-33H2,1-3,5H3,(H,58,67)(H2,57,59,61,62);6-7,11,14-20,27,30,33-34,37,42,46,48,65H,4,8-10,12-13,21-26,28-29,31-32H2,1-3,5H3,(H,57,66)(H2,56,58,60,61)/t48-,52+,54+;47-,51+,53+;45-,49+,51+;43-,47+,49+;42-,46+,48+/m11111/s1
InChIKeyJIPVPZIAIXPTAK-GZEHOBMUSA-N
MW5600.15 g/mol
LogP44.94
Rot. Bonds139

About (2S,4R)-N-[[2-[4-[4-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]butoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[2-[3-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[4-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[[2-[4-[4-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]butoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[2-[3-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[4-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 158927453) has the molecular formula C285H360Br5N45O39S5 and a molecular weight of 5600.15 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[4-[4-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]butoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[2-[3-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[4-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[2-[4-[4-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]butoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[2-[3-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[4-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
PubChem CID158927453
Molecular FormulaC285H360Br5N45O39S5
Molecular Weight5600.15 g/mol
Exact Mass5591.21
IUPAC Name(2S,4R)-N-[[2-[4-[4-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]butoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[2-[3-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[4-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESC=C1c2ccccc2CN1[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCCCOCCCCOc1ccc(Nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)n2)cc1)C(C)C.C=C1c2ccccc2CN1[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCCOCCCCOCCCOc1ccc(Nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)n2)cc1)C(C)C.C=C1c2ccccc2CN1[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCCOCCCOc1ccc(Nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)n2)cc1)C(C)C.C=C1c2ccccc2CN1[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCOCCCOc1ccc(Nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)n2)cc1)C(C)C.C=C1c2ccccc2CN1[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCOCCOCCCOCCOCCOc1ccc(Nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)n2)cc1)C(C)C
InChIInChI=1S/C60H78BrN9O10S.C59H76BrN9O8S.C57H72BrN9O7S.C55H68BrN9O7S.C54H66BrN9O7S/c1-40(2)54(69-37-46-11-6-7-14-50(46)42(69)4)59(74)70-38-48(71)34-52(70)57(72)63-35-45-16-15-44(55-41(3)65-39-81-55)33-53(45)80-32-30-78-28-26-76-24-10-23-75-25-27-77-29-31-79-49-19-17-47(18-20-49)66-60-64-36-51(61)56(67-60)62-21-9-22-68(5)58(73)43-12-8-13-43;1-39(2)53(68-36-45-14-6-7-17-49(45)41(68)4)58(73)69-37-47(70)33-51(69)56(71)62-34-44-19-18-43(54-40(3)64-38-78-54)32-52(44)77-31-13-29-75-27-9-8-26-74-28-12-30-76-48-22-20-46(21-23-48)65-59-63-35-50(60)55(66-59)61-24-11-25-67(5)57(72)42-15-10-16-42;1-37(2)51(66-34-43-14-6-7-17-47(43)39(66)4)56(71)67-35-45(68)31-49(67)54(69)60-32-42-19-18-41(52-38(3)62-36-75-52)30-50(42)74-29-11-9-27-72-26-8-10-28-73-46-22-20-44(21-23-46)63-57-61-33-48(58)53(64-57)59-24-13-25-65(5)55(70)40-15-12-16-40;1-35(2)49(64-32-41-12-6-7-15-45(41)37(64)4)54(69)65-33-43(66)29-47(65)52(67)58-30-40-17-16-39(50-36(3)60-34-73-50)28-48(40)72-27-11-25-70-24-10-26-71-44-20-18-42(19-21-44)61-55-59-31-46(56)51(62-55)57-22-9-23-63(5)53(68)38-13-8-14-38;1-34(2)48(63-31-40-11-6-7-14-44(40)36(63)4)53(68)64-32-42(65)28-46(64)51(66)57-29-39-16-15-38(49-35(3)59-33-72-49)27-47(39)71-26-25-69-23-10-24-70-43-19-17-41(18-20-43)60-54-58-30-45(55)50(61-54)56-21-9-22-62(5)52(67)37-12-8-13-37/h6-7,11,14-20,33,36,39-40,43,48,52,54,71H,4,8-10,12-13,21-32,34-35,37-38H2,1-3,5H3,(H,63,72)(H2,62,64,66,67);6-7,14,17-23,32,35,38-39,42,47,51,53,70H,4,8-13,15-16,24-31,33-34,36-37H2,1-3,5H3,(H,62,71)(H2,61,63,65,66);6-7,14,17-23,30,33,36-37,40,45,49,51,68H,4,8-13,15-16,24-29,31-32,34-35H2,1-3,5H3,(H,60,69)(H2,59,61,63,64);6-7,12,15-21,28,31,34-35,38,43,47,49,66H,4,8-11,13-14,22-27,29-30,32-33H2,1-3,5H3,(H,58,67)(H2,57,59,61,62);6-7,11,14-20,27,30,33-34,37,42,46,48,65H,4,8-10,12-13,21-26,28-29,31-32H2,1-3,5H3,(H,57,66)(H2,56,58,60,61)/t48-,52+,54+;47-,51+,53+;45-,49+,51+;43-,47+,49+;42-,46+,48+/m11111/s1
InChIKeyJIPVPZIAIXPTAK-GZEHOBMUSA-N
XLogP44.94
TPSA954.97 Ų
H-Bond Donors20
H-Bond Acceptors74
Rotatable Bonds139
Heavy Atoms379
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005600.15
LogP ≤ 544.94
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1074

Analyze (2S,4R)-N-[[2-[4-[4-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]butoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[2-[3-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[4-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-N-[[2-[3-[3-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]propoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 139316895
(2S,4R)-N-[[2-[2-[2-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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
CID 134553511
(2S,4R)-N-[[2-[3-[3-[2-[3-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]propoxy]ethoxy]propoxy]propoxy]-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
CID 134553524
(2S,4R)-N-[[2-[3-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]propoxy]-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
CID 134553516
(2R,4S)-1-[(2R)-5-[2-[4-[4-[2-[4-[[5-bromo-4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]butoxy]butoxy]ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 159543387
(2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-iodopyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 156600927
(2S,4R)-N-[[2-[4-(4-chlorobutoxy)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 137354404
(2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-prop-2-enylpyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 156600931
2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 171566979
(2S,4R)-N-[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-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;hydrochloride
CID 171329218
(2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 156600932
(2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[4-[[4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]-5-cyclobutylpyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 156600926

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-[4-[4-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]butoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[2-[3-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[4-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[2-[4-[4-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]butoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[2-[3-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[4-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (CID 158927453) is (2S,4R)-N-[[2-[4-[4-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]butoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[2-[3-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[4-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[2-[4-[4-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]butoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[2-[3-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[4-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[2-[4-[4-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]butoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[2-[3-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[4-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is C=C1c2ccccc2CN1[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCCCOCCCCOc1ccc(Nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)n2)cc1)C(C)C.C=C1c2ccccc2CN1[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCCOCCCCOCCCOc1ccc(Nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)n2)cc1)C(C)C.C=C1c2ccccc2CN1[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCCOCCCOc1ccc(Nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)n2)cc1)C(C)C.C=C1c2ccccc2CN1[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCOCCCOc1ccc(Nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)n2)cc1)C(C)C.C=C1c2ccccc2CN1[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCOCCOCCCOCCOCCOc1ccc(Nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)n2)cc1)C(C)C.
What is the InChIKey of (2S,4R)-N-[[2-[4-[4-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]butoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[2-[3-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[4-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is JIPVPZIAIXPTAK-GZEHOBMUSA-N. The full InChI is InChI=1S/C60H78BrN9O10S.C59H76BrN9O8S.C57H72BrN9O7S.C55H68BrN9O7S.C54H66BrN9O7S/c1-40(2)54(69-37-46-11-6-7-14-50(46)42(69)4)59(74)70-38-48(71)34-52(70)57(72)63-35-45-16-15-44(55-41(3)65-39-81-55)33-53(45)80-32-30-78-28-26-76-24-10-23-75-25-27-77-29-31-79-49-19-17-47(18-20-49)66-60-64-36-51(61)56(67-60)62-21-9-22-68(5)58(73)43-12-8-13-43;1-39(2)53(68-36-45-14-6-7-17-49(45)41(68)4)58(73)69-37-47(70)33-51(69)56(71)62-34-44-19-18-43(54-40(3)64-38-78-54)32-52(44)77-31-13-29-75-27-9-8-26-74-28-12-30-76-48-22-20-46(21-23-48)65-59-63-35-50(60)55(66-59)61-24-11-25-67(5)57(72)42-15-10-16-42;1-37(2)51(66-34-43-14-6-7-17-47(43)39(66)4)56(71)67-35-45(68)31-49(67)54(69)60-32-42-19-18-41(52-38(3)62-36-75-52)30-50(42)74-29-11-9-27-72-26-8-10-28-73-46-22-20-44(21-23-46)63-57-61-33-48(58)53(64-57)59-24-13-25-65(5)55(70)40-15-12-16-40;1-35(2)49(64-32-41-12-6-7-15-45(41)37(64)4)54(69)65-33-43(66)29-47(65)52(67)58-30-40-17-16-39(50-36(3)60-34-73-50)28-48(40)72-27-11-25-70-24-10-26-71-44-20-18-42(19-21-44)61-55-59-31-46(56)51(62-55)57-22-9-23-63(5)53(68)38-13-8-14-38;1-34(2)48(63-31-40-11-6-7-14-44(40)36(63)4)53(68)64-32-42(65)28-46(64)51(66)57-29-39-16-15-38(49-35(3)59-33-72-49)27-47(39)71-26-25-69-23-10-24-70-43-19-17-41(18-20-43)60-54-58-30-45(55)50(61-54)56-21-9-22-62(5)52(67)37-12-8-13-37/h6-7,11,14-20,33,36,39-40,43,48,52,54,71H,4,8-10,12-13,21-32,34-35,37-38H2,1-3,5H3,(H,63,72)(H2,62,64,66,67);6-7,14,17-23,32,35,38-39,42,47,51,53,70H,4,8-13,15-16,24-31,33-34,36-37H2,1-3,5H3,(H,62,71)(H2,61,63,65,66);6-7,14,17-23,30,33,36-37,40,45,49,51,68H,4,8-13,15-16,24-29,31-32,34-35H2,1-3,5H3,(H,60,69)(H2,59,61,63,64);6-7,12,15-21,28,31,34-35,38,43,47,49,66H,4,8-11,13-14,22-27,29-30,32-33H2,1-3,5H3,(H,58,67)(H2,57,59,61,62);6-7,11,14-20,27,30,33-34,37,42,46,48,65H,4,8-10,12-13,21-26,28-29,31-32H2,1-3,5H3,(H,57,66)(H2,56,58,60,61)/t48-,52+,54+;47-,51+,53+;45-,49+,51+;43-,47+,49+;42-,46+,48+/m11111/s1.
What are the key properties of (2S,4R)-N-[[2-[4-[4-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]butoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[2-[3-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[4-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[[2-[4-[4-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]butoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[2-[3-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[4-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 5600.15 g/mol, XLogP of 44.94, 139 rotatable bonds, 20 hydrogen bond donors, and 74 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[2-[4-[4-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]butoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[2-[3-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[4-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]butoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[3-[3-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]propoxy]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 158927453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).