N-[2-[2-[[6-[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]propylamino]-6-oxohex-1-en-2-yl]amino]ethoxy]ethyl]-4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;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-cyano-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-fluorophenoxy]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-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)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-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide

C209H286F7N35O40S4 — CID 159762893

IUPACN-[2-[2-[[6-[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]propylamino]-6-oxohex-1-en-2-yl]amino]ethoxy]ethyl]-4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;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-cyano-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-fluorophenoxy]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-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)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-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide
SMILESC=CC(=O)N1CCC[C@H](Cc2nc(Nc3cccc(OCCOCCCC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)C[C@@H]54)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)c(F)c3)ncc2C#N)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)c(F)c3)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)N(C)CCOCCNC(=C)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)C[C@@H]65)c4)cc3)ncc2F)c1
InChIInChI=1S/C57H76FN11O10S.C51H68F4N8O10S.C51H68FN9O10S.C50H74FN7O10S/c1-4-51(70)64-42-12-8-13-43(35-42)65-55-47(58)38-63-57(68-55)66-41-17-19-44(20-18-41)79-45-21-24-60-48(36-45)56(74)69(3)26-30-77-29-25-59-40(2)11-7-16-53(72)62-23-10-28-76-32-34-78-33-31-75-27-9-22-61-52(71)15-6-5-14-50-46-37-54(73)67-49(46)39-80-50;1-2-45(65)59-35-10-5-11-36(30-35)60-49-40(51(53,54)55)33-58-50(63-49)61-37-17-18-43(41(52)31-37)73-29-28-69-21-7-13-38(64)12-6-16-47(67)57-20-9-23-71-25-27-72-26-24-70-22-8-19-56-46(66)15-4-3-14-44-39-32-48(68)62-42(39)34-74-44;1-2-46(63)57-37-10-5-11-38(30-37)58-50-36(33-53)34-56-51(61-50)59-39-17-18-44(42(52)31-39)71-29-28-67-21-7-13-40(62)12-6-16-48(65)55-20-9-23-69-25-27-70-26-24-68-22-8-19-54-47(64)15-4-3-14-45-41-32-49(66)60-43(41)35-72-45;1-2-49(63)58-21-7-11-37(35-58)31-43-42(51)34-54-50(57-43)55-38-12-5-15-40(32-38)68-30-29-64-22-8-14-39(59)13-6-18-47(61)53-20-10-24-66-26-28-67-27-25-65-23-9-19-52-46(60)17-4-3-16-45-41-33-48(62)56-44(41)36-69-45/h4,8,12-13,17-21,24,35-36,38,46,49-50,59H,1-2,5-7,9-11,14-16,22-23,25-34,37,39H2,3H3,(H,61,71)(H,62,72)(H,64,70)(H,67,73)(H2,63,65,66,68);2,5,10-11,17-18,30-31,33,39,42,44H,1,3-4,6-9,12-16,19-29,32,34H2,(H,56,66)(H,57,67)(H,59,65)(H,62,68)(H2,58,60,61,63);2,5,10-11,17-18,30-31,34,41,43,45H,1,3-4,6-9,12-16,19-29,32,35H2,(H,54,64)(H,55,65)(H,57,63)(H,60,66)(H2,56,58,59,61);2,5,12,15,32,34,37,41,44-45H,1,3-4,6-11,13-14,16-31,33,35-36H2,(H,52,60)(H,53,61)(H,56,62)(H,54,55,57)/t46-,49-,50-;39-,42-,44-;41-,43-,45-;37-,41+,44+,45+/m0001/s1
InChIKeyNFCRYYNJFGOSNI-RGDQICNASA-N
MW4190.05 g/mol
LogP26.17
Rot. Bonds149

About N-[2-[2-[[6-[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]propylamino]-6-oxohex-1-en-2-yl]amino]ethoxy]ethyl]-4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;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-cyano-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-fluorophenoxy]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-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)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-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide

N-[2-[2-[[6-[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]propylamino]-6-oxohex-1-en-2-yl]amino]ethoxy]ethyl]-4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;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-cyano-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-fluorophenoxy]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-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)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-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide (PubChem CID 159762893) has the molecular formula C209H286F7N35O40S4 and a molecular weight of 4190.05 g/mol. Its IUPAC name is N-[2-[2-[[6-[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]propylamino]-6-oxohex-1-en-2-yl]amino]ethoxy]ethyl]-4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;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-cyano-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-fluorophenoxy]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-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)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-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide.

Molecular Properties

Compound NameN-[2-[2-[[6-[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]propylamino]-6-oxohex-1-en-2-yl]amino]ethoxy]ethyl]-4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;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-cyano-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-fluorophenoxy]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-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)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-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide
PubChem CID159762893
Molecular FormulaC209H286F7N35O40S4
Molecular Weight4190.05 g/mol
Exact Mass4187.02
IUPAC NameN-[2-[2-[[6-[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]propylamino]-6-oxohex-1-en-2-yl]amino]ethoxy]ethyl]-4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;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-cyano-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-fluorophenoxy]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-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)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-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide
SMILESC=CC(=O)N1CCC[C@H](Cc2nc(Nc3cccc(OCCOCCCC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)C[C@@H]54)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)c(F)c3)ncc2C#N)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)c(F)c3)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)N(C)CCOCCNC(=C)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)C[C@@H]65)c4)cc3)ncc2F)c1
InChIInChI=1S/C57H76FN11O10S.C51H68F4N8O10S.C51H68FN9O10S.C50H74FN7O10S/c1-4-51(70)64-42-12-8-13-43(35-42)65-55-47(58)38-63-57(68-55)66-41-17-19-44(20-18-41)79-45-21-24-60-48(36-45)56(74)69(3)26-30-77-29-25-59-40(2)11-7-16-53(72)62-23-10-28-76-32-34-78-33-31-75-27-9-22-61-52(71)15-6-5-14-50-46-37-54(73)67-49(46)39-80-50;1-2-45(65)59-35-10-5-11-36(30-35)60-49-40(51(53,54)55)33-58-50(63-49)61-37-17-18-43(41(52)31-37)73-29-28-69-21-7-13-38(64)12-6-16-47(67)57-20-9-23-71-25-27-72-26-24-70-22-8-19-56-46(66)15-4-3-14-44-39-32-48(68)62-42(39)34-74-44;1-2-46(63)57-37-10-5-11-38(30-37)58-50-36(33-53)34-56-51(61-50)59-39-17-18-44(42(52)31-39)71-29-28-67-21-7-13-40(62)12-6-16-48(65)55-20-9-23-69-25-27-70-26-24-68-22-8-19-54-47(64)15-4-3-14-45-41-32-49(66)60-43(41)35-72-45;1-2-49(63)58-21-7-11-37(35-58)31-43-42(51)34-54-50(57-43)55-38-12-5-15-40(32-38)68-30-29-64-22-8-14-39(59)13-6-18-47(61)53-20-10-24-66-26-28-67-27-25-65-23-9-19-52-46(60)17-4-3-16-45-41-33-48(62)56-44(41)36-69-45/h4,8,12-13,17-21,24,35-36,38,46,49-50,59H,1-2,5-7,9-11,14-16,22-23,25-34,37,39H2,3H3,(H,61,71)(H,62,72)(H,64,70)(H,67,73)(H2,63,65,66,68);2,5,10-11,17-18,30-31,33,39,42,44H,1,3-4,6-9,12-16,19-29,32,34H2,(H,56,66)(H,57,67)(H,59,65)(H,62,68)(H2,58,60,61,63);2,5,10-11,17-18,30-31,34,41,43,45H,1,3-4,6-9,12-16,19-29,32,35H2,(H,54,64)(H,55,65)(H,57,63)(H,60,66)(H2,56,58,59,61);2,5,12,15,32,34,37,41,44-45H,1,3-4,6-11,13-14,16-31,33,35-36H2,(H,52,60)(H,53,61)(H,56,62)(H,54,55,57)/t46-,49-,50-;39-,42-,44-;41-,43-,45-;37-,41+,44+,45+/m0001/s1
InChIKeyNFCRYYNJFGOSNI-RGDQICNASA-N
XLogP26.17
TPSA948.97 Ų
H-Bond Donors23
H-Bond Acceptors62
Rotatable Bonds149
Heavy Atoms295
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004190.05
LogP ≤ 526.17
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1062

Analyze N-[2-[2-[[6-[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]propylamino]-6-oxohex-1-en-2-yl]amino]ethoxy]ethyl]-4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;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-cyano-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-fluorophenoxy]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-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)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-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide with MolForge

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What is the IUPAC name of N-[2-[2-[[6-[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]propylamino]-6-oxohex-1-en-2-yl]amino]ethoxy]ethyl]-4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;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-cyano-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-fluorophenoxy]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-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)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-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide?
The IUPAC name of N-[2-[2-[[6-[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]propylamino]-6-oxohex-1-en-2-yl]amino]ethoxy]ethyl]-4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;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-cyano-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-fluorophenoxy]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-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)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-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide (CID 159762893) is N-[2-[2-[[6-[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]propylamino]-6-oxohex-1-en-2-yl]amino]ethoxy]ethyl]-4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;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-cyano-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-fluorophenoxy]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-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)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-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide.
What is the SMILES notation for N-[2-[2-[[6-[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]propylamino]-6-oxohex-1-en-2-yl]amino]ethoxy]ethyl]-4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;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-cyano-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-fluorophenoxy]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-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)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-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide?
The canonical SMILES for N-[2-[2-[[6-[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]propylamino]-6-oxohex-1-en-2-yl]amino]ethoxy]ethyl]-4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;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-cyano-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-fluorophenoxy]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-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)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-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide is C=CC(=O)N1CCC[C@H](Cc2nc(Nc3cccc(OCCOCCCC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)C[C@@H]54)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)c(F)c3)ncc2C#N)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)c(F)c3)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)N(C)CCOCCNC(=C)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)C[C@@H]65)c4)cc3)ncc2F)c1.
What is the InChIKey of N-[2-[2-[[6-[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]propylamino]-6-oxohex-1-en-2-yl]amino]ethoxy]ethyl]-4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;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-cyano-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-fluorophenoxy]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-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)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-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide?
The InChIKey is NFCRYYNJFGOSNI-RGDQICNASA-N. The full InChI is InChI=1S/C57H76FN11O10S.C51H68F4N8O10S.C51H68FN9O10S.C50H74FN7O10S/c1-4-51(70)64-42-12-8-13-43(35-42)65-55-47(58)38-63-57(68-55)66-41-17-19-44(20-18-41)79-45-21-24-60-48(36-45)56(74)69(3)26-30-77-29-25-59-40(2)11-7-16-53(72)62-23-10-28-76-32-34-78-33-31-75-27-9-22-61-52(71)15-6-5-14-50-46-37-54(73)67-49(46)39-80-50;1-2-45(65)59-35-10-5-11-36(30-35)60-49-40(51(53,54)55)33-58-50(63-49)61-37-17-18-43(41(52)31-37)73-29-28-69-21-7-13-38(64)12-6-16-47(67)57-20-9-23-71-25-27-72-26-24-70-22-8-19-56-46(66)15-4-3-14-44-39-32-48(68)62-42(39)34-74-44;1-2-46(63)57-37-10-5-11-38(30-37)58-50-36(33-53)34-56-51(61-50)59-39-17-18-44(42(52)31-39)71-29-28-67-21-7-13-40(62)12-6-16-48(65)55-20-9-23-69-25-27-70-26-24-68-22-8-19-54-47(64)15-4-3-14-45-41-32-49(66)60-43(41)35-72-45;1-2-49(63)58-21-7-11-37(35-58)31-43-42(51)34-54-50(57-43)55-38-12-5-15-40(32-38)68-30-29-64-22-8-14-39(59)13-6-18-47(61)53-20-10-24-66-26-28-67-27-25-65-23-9-19-52-46(60)17-4-3-16-45-41-33-48(62)56-44(41)36-69-45/h4,8,12-13,17-21,24,35-36,38,46,49-50,59H,1-2,5-7,9-11,14-16,22-23,25-34,37,39H2,3H3,(H,61,71)(H,62,72)(H,64,70)(H,67,73)(H2,63,65,66,68);2,5,10-11,17-18,30-31,33,39,42,44H,1,3-4,6-9,12-16,19-29,32,34H2,(H,56,66)(H,57,67)(H,59,65)(H,62,68)(H2,58,60,61,63);2,5,10-11,17-18,30-31,34,41,43,45H,1,3-4,6-9,12-16,19-29,32,35H2,(H,54,64)(H,55,65)(H,57,63)(H,60,66)(H2,56,58,59,61);2,5,12,15,32,34,37,41,44-45H,1,3-4,6-11,13-14,16-31,33,35-36H2,(H,52,60)(H,53,61)(H,56,62)(H,54,55,57)/t46-,49-,50-;39-,42-,44-;41-,43-,45-;37-,41+,44+,45+/m0001/s1.
What are the key properties of N-[2-[2-[[6-[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]propylamino]-6-oxohex-1-en-2-yl]amino]ethoxy]ethyl]-4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;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-cyano-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-fluorophenoxy]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-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)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-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide?
N-[2-[2-[[6-[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]propylamino]-6-oxohex-1-en-2-yl]amino]ethoxy]ethyl]-4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;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-cyano-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-fluorophenoxy]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-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)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-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide has a molecular weight of 4190.05 g/mol, XLogP of 26.17, 149 rotatable bonds, 23 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[6-[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]propylamino]-6-oxohex-1-en-2-yl]amino]ethoxy]ethyl]-4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;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-cyano-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-fluorophenoxy]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-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)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-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrimidin-2-yl]amino]phenoxy]ethoxy]-5-oxooctanamide is sourced from PubChem (CID 159762893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).