N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[4-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide

C251H350F5N43O47S5 — CID 160602207

IUPACN-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[4-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide
SMILESC=CC(=O)Cc1ccc(Nc2nc(Nc3ccc(OCCOCCCC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)C[C@@H]54)cc3)ncc2F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOCCCC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)C[C@@H]54)c(F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOCCCC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)C[C@@H]54)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5CC(=O)N[C@@H]54)c3)ncc2C)c1.Cc1cccc(Nc2nc(Nc3cccc(NC(=O)/C=C/CN(C)CCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)c3)ncc2F)c1
InChIInChI=1S/C51H74FN11O8S.C51H70FN7O10S.C50H68F2N8O10S.C50H69FN8O10S.C49H69N9O9S/c1-37-13-7-14-38(33-37)58-49-41(52)35-56-50(62-49)59-40-16-8-15-39(34-40)57-47(67)21-10-26-63(2)25-6-5-22-53-45(65)19-9-20-46(66)55-24-12-28-70-30-32-71-31-29-69-27-11-23-54-44(64)18-4-3-17-43-48-42(36-72-43)60-51(68)61-48;1-2-40(60)33-37-14-16-38(17-15-37)56-50-44(52)35-55-51(59-50)57-39-18-20-42(21-19-39)69-32-31-65-24-6-10-41(61)9-5-13-48(63)54-23-8-26-67-28-30-68-29-27-66-25-7-22-53-47(62)12-4-3-11-46-43-34-49(64)58-45(43)36-70-46;1-2-45(62)56-35-10-5-11-36(30-35)57-49-41(52)33-55-50(60-49)58-37-17-18-43(40(51)31-37)70-29-28-66-21-7-13-38(61)12-6-16-47(64)54-20-9-23-68-25-27-69-26-24-67-22-8-19-53-46(63)15-4-3-14-44-39-32-48(65)59-42(39)34-71-44;1-2-45(61)55-37-10-5-11-38(32-37)56-49-42(51)34-54-50(59-49)57-36-17-19-40(20-18-36)69-31-30-65-23-7-13-39(60)12-6-16-47(63)53-22-9-25-67-27-29-68-28-26-66-24-8-21-52-46(62)15-4-3-14-44-41-33-48(64)58-43(41)35-70-44;1-3-42(59)54-37-12-6-13-38(31-37)55-48-35(2)33-53-49(58-48)56-39-14-7-15-40(32-39)67-25-11-22-52-45(62)19-8-18-44(61)51-21-10-24-65-27-29-66-28-26-64-23-9-20-50-43(60)17-5-4-16-41-47-36(34-68-41)30-46(63)57-47/h7-8,10,13-16,21,33-35,42-43,48H,3-6,9,11-12,17-20,22-32,36H2,1-2H3,(H,53,65)(H,54,64)(H,55,66)(H,57,67)(H2,60,61,68)(H2,56,58,59,62);2,14-21,35,43,45-46H,1,3-13,22-34,36H2,(H,53,62)(H,54,63)(H,58,64)(H2,55,56,57,59);2,5,10-11,17-18,30-31,33,39,42,44H,1,3-4,6-9,12-16,19-29,32,34H2,(H,53,63)(H,54,64)(H,56,62)(H,59,65)(H2,55,57,58,60);2,5,10-11,17-20,32,34,41,43-44H,1,3-4,6-9,12-16,21-31,33,35H2,(H,52,62)(H,53,63)(H,55,61)(H,58,64)(H2,54,56,57,59);3,6-7,12-15,31-33,36,41,47H,1,4-5,8-11,16-30,34H2,2H3,(H,50,60)(H,51,61)(H,52,62)(H,54,59)(H,57,63)(H2,53,55,56,58)/b21-10+;;;;/t42-,43-,48-;43-,45-,46-;39-,42-,44-;41-,43-,44-;36-,41-,47-/m00000/s1
InChIKeyREKRBOKOGSYVKT-IKNYUNASSA-N
MW4977.14 g/mol
LogP30.86
Rot. Bonds182

About N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[4-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide

N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[4-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide (PubChem CID 160602207) has the molecular formula C251H350F5N43O47S5 and a molecular weight of 4977.14 g/mol. Its IUPAC name is N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[4-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide.

Molecular Properties

Compound NameN-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[4-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide
PubChem CID160602207
Molecular FormulaC251H350F5N43O47S5
Molecular Weight4977.14 g/mol
Exact Mass4973.48
IUPAC NameN-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[4-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide
SMILESC=CC(=O)Cc1ccc(Nc2nc(Nc3ccc(OCCOCCCC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)C[C@@H]54)cc3)ncc2F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOCCCC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)C[C@@H]54)c(F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOCCCC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)C[C@@H]54)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5CC(=O)N[C@@H]54)c3)ncc2C)c1.Cc1cccc(Nc2nc(Nc3cccc(NC(=O)/C=C/CN(C)CCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)c3)ncc2F)c1
InChIInChI=1S/C51H74FN11O8S.C51H70FN7O10S.C50H68F2N8O10S.C50H69FN8O10S.C49H69N9O9S/c1-37-13-7-14-38(33-37)58-49-41(52)35-56-50(62-49)59-40-16-8-15-39(34-40)57-47(67)21-10-26-63(2)25-6-5-22-53-45(65)19-9-20-46(66)55-24-12-28-70-30-32-71-31-29-69-27-11-23-54-44(64)18-4-3-17-43-48-42(36-72-43)60-51(68)61-48;1-2-40(60)33-37-14-16-38(17-15-37)56-50-44(52)35-55-51(59-50)57-39-18-20-42(21-19-39)69-32-31-65-24-6-10-41(61)9-5-13-48(63)54-23-8-26-67-28-30-68-29-27-66-25-7-22-53-47(62)12-4-3-11-46-43-34-49(64)58-45(43)36-70-46;1-2-45(62)56-35-10-5-11-36(30-35)57-49-41(52)33-55-50(60-49)58-37-17-18-43(40(51)31-37)70-29-28-66-21-7-13-38(61)12-6-16-47(64)54-20-9-23-68-25-27-69-26-24-67-22-8-19-53-46(63)15-4-3-14-44-39-32-48(65)59-42(39)34-71-44;1-2-45(61)55-37-10-5-11-38(32-37)56-49-42(51)34-54-50(59-49)57-36-17-19-40(20-18-36)69-31-30-65-23-7-13-39(60)12-6-16-47(63)53-22-9-25-67-27-29-68-28-26-66-24-8-21-52-46(62)15-4-3-14-44-41-33-48(64)58-43(41)35-70-44;1-3-42(59)54-37-12-6-13-38(31-37)55-48-35(2)33-53-49(58-48)56-39-14-7-15-40(32-39)67-25-11-22-52-45(62)19-8-18-44(61)51-21-10-24-65-27-29-66-28-26-64-23-9-20-50-43(60)17-5-4-16-41-47-36(34-68-41)30-46(63)57-47/h7-8,10,13-16,21,33-35,42-43,48H,3-6,9,11-12,17-20,22-32,36H2,1-2H3,(H,53,65)(H,54,64)(H,55,66)(H,57,67)(H2,60,61,68)(H2,56,58,59,62);2,14-21,35,43,45-46H,1,3-13,22-34,36H2,(H,53,62)(H,54,63)(H,58,64)(H2,55,56,57,59);2,5,10-11,17-18,30-31,33,39,42,44H,1,3-4,6-9,12-16,19-29,32,34H2,(H,53,63)(H,54,64)(H,56,62)(H,59,65)(H2,55,57,58,60);2,5,10-11,17-20,32,34,41,43-44H,1,3-4,6-9,12-16,21-31,33,35H2,(H,52,62)(H,53,63)(H,55,61)(H,58,64)(H2,54,56,57,59);3,6-7,12-15,31-33,36,41,47H,1,4-5,8-11,16-30,34H2,2H3,(H,50,60)(H,51,61)(H,52,62)(H,54,59)(H,57,63)(H2,53,55,56,58)/b21-10+;;;;/t42-,43-,48-;43-,45-,46-;39-,42-,44-;41-,43-,44-;36-,41-,47-/m00000/s1
InChIKeyREKRBOKOGSYVKT-IKNYUNASSA-N
XLogP30.86
TPSA1146.91 Ų
H-Bond Donors32
H-Bond Acceptors73
Rotatable Bonds182
Heavy Atoms351
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004977.14
LogP ≤ 530.86
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1073

Analyze N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[4-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide with MolForge

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Related Compounds

N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-5-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-oxopent-2-enyl]-methylamino]butyl]pentanediamide
CID 158211038
N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]-N'-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide;thiohypoiodous acid
CID 143919247
N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide
CID 159365030
N-[3-[2-[2-[3-[5-[(3aS,6R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N-tert-butyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[4-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 160612219
N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-4-[3-[(6-aminopyrimidin-4-yl)amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide
CID 163528951
N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[4-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide
CID 91198063
N-[3-[2-[2-[3-[5-[(2S)-4-acetamido-3-methylthiolan-2-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide
CID 139565522
N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(3S,4S)-5-amino-6-[amino-[3-[2,2-dimethyl-3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propoxy]-2,2-dimethylpropyl]amino]-3,4-dimethoxy-3,4,7,8-tetrahydro-2H-azocin-1-yl]-5-oxopentanamide
CID 147103048
N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[methyl-[(E)-4-[2-morpholin-4-yl-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]butyl]pentanediamide
CID 58434671
N-[4-[methyl-[4-[3-(morpholine-4-carbonyl)-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]butyl]-N'-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide
CID 72541676
N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174624
N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]pentanediamide
CID 89453096

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[4-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide?
The IUPAC name of N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[4-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide (CID 160602207) is N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[4-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide.
What is the SMILES notation for N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[4-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide?
The canonical SMILES for N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[4-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide is C=CC(=O)Cc1ccc(Nc2nc(Nc3ccc(OCCOCCCC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)C[C@@H]54)cc3)ncc2F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOCCCC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)C[C@@H]54)c(F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOCCCC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)C[C@@H]54)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5CC(=O)N[C@@H]54)c3)ncc2C)c1.Cc1cccc(Nc2nc(Nc3cccc(NC(=O)/C=C/CN(C)CCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)c3)ncc2F)c1.
What is the InChIKey of N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[4-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide?
The InChIKey is REKRBOKOGSYVKT-IKNYUNASSA-N. The full InChI is InChI=1S/C51H74FN11O8S.C51H70FN7O10S.C50H68F2N8O10S.C50H69FN8O10S.C49H69N9O9S/c1-37-13-7-14-38(33-37)58-49-41(52)35-56-50(62-49)59-40-16-8-15-39(34-40)57-47(67)21-10-26-63(2)25-6-5-22-53-45(65)19-9-20-46(66)55-24-12-28-70-30-32-71-31-29-69-27-11-23-54-44(64)18-4-3-17-43-48-42(36-72-43)60-51(68)61-48;1-2-40(60)33-37-14-16-38(17-15-37)56-50-44(52)35-55-51(59-50)57-39-18-20-42(21-19-39)69-32-31-65-24-6-10-41(61)9-5-13-48(63)54-23-8-26-67-28-30-68-29-27-66-25-7-22-53-47(62)12-4-3-11-46-43-34-49(64)58-45(43)36-70-46;1-2-45(62)56-35-10-5-11-36(30-35)57-49-41(52)33-55-50(60-49)58-37-17-18-43(40(51)31-37)70-29-28-66-21-7-13-38(61)12-6-16-47(64)54-20-9-23-68-25-27-69-26-24-67-22-8-19-53-46(63)15-4-3-14-44-39-32-48(65)59-42(39)34-71-44;1-2-45(61)55-37-10-5-11-38(32-37)56-49-42(51)34-54-50(59-49)57-36-17-19-40(20-18-36)69-31-30-65-23-7-13-39(60)12-6-16-47(63)53-22-9-25-67-27-29-68-28-26-66-24-8-21-52-46(62)15-4-3-14-44-41-33-48(64)58-43(41)35-70-44;1-3-42(59)54-37-12-6-13-38(31-37)55-48-35(2)33-53-49(58-48)56-39-14-7-15-40(32-39)67-25-11-22-52-45(62)19-8-18-44(61)51-21-10-24-65-27-29-66-28-26-64-23-9-20-50-43(60)17-5-4-16-41-47-36(34-68-41)30-46(63)57-47/h7-8,10,13-16,21,33-35,42-43,48H,3-6,9,11-12,17-20,22-32,36H2,1-2H3,(H,53,65)(H,54,64)(H,55,66)(H,57,67)(H2,60,61,68)(H2,56,58,59,62);2,14-21,35,43,45-46H,1,3-13,22-34,36H2,(H,53,62)(H,54,63)(H,58,64)(H2,55,56,57,59);2,5,10-11,17-18,30-31,33,39,42,44H,1,3-4,6-9,12-16,19-29,32,34H2,(H,53,63)(H,54,64)(H,56,62)(H,59,65)(H2,55,57,58,60);2,5,10-11,17-20,32,34,41,43-44H,1,3-4,6-9,12-16,21-31,33,35H2,(H,52,62)(H,53,63)(H,55,61)(H,58,64)(H2,54,56,57,59);3,6-7,12-15,31-33,36,41,47H,1,4-5,8-11,16-30,34H2,2H3,(H,50,60)(H,51,61)(H,52,62)(H,54,59)(H,57,63)(H2,53,55,56,58)/b21-10+;;;;/t42-,43-,48-;43-,45-,46-;39-,42-,44-;41-,43-,44-;36-,41-,47-/m00000/s1.
What are the key properties of N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[4-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide?
N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[4-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide has a molecular weight of 4977.14 g/mol, XLogP of 30.86, 182 rotatable bonds, 32 hydrogen bond donors, and 73 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[4-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-8-[2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide;N-[3-[2-[2-[3-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-4-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]anilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide is sourced from PubChem (CID 160602207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).