4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[4-[2-[4,4-dimethyl-5-(methylamino)pentanoyl]-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide;5-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-2-carboxamide;4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide;(2R)-N-[(2S)-4-[5-[[4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophen-2-yl]-3-oxobutan-2-yl]-N',2-dimethyl-4-oxononanediamide;4-[2-[6-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;pentakis(yttrium)

C217H251N38O33S2Y5-5 — CID 162293621

IUPAC4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[4-[2-[4,4-dimethyl-5-(methylamino)pentanoyl]-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide;5-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-2-carboxamide;4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide;(2R)-N-[(2S)-4-[5-[[4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophen-2-yl]-3-oxobutan-2-yl]-N',2-dimethyl-4-oxononanediamide;4-[2-[6-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;pentakis(yttrium)
SMILESCNC(=O)CCCCC(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)Cc1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4[CH-]N5C)cn3C)ccc2s1.CNCC(C)(C)CCC(=O)c1nc(-c2ccc(NC(=O)c3nc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4[CH-]N5C)cn3C)cc2)cs1.CNCC(C)(C)CNC(=O)c1cc(CC(=O)c2cccc(NC(=O)CCCOc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3[CH-]N4C)n2)cn1C.CNCC(C)(C)CNC(=O)c1cc(NC(=O)c2ccc(NC(=O)CCCOc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3[CH-]N4C)cn2)cn1C.CNCC(C)(C)CNC(=O)c1cccc(CNC(=O)c2nc(NC(=O)CCCOc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3[CH-]N4C)cn2C)c1.[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C51H58N7O9S.C44H49N8O6S.C41H49N8O6.C41H48N7O6.C40H47N8O6.5Y/c1-30(20-37(59)13-8-10-15-47(61)52-3)49(63)53-31(2)43(60)25-38-23-33-21-34(17-18-46(33)68-38)55-50(64)42-24-35(28-56(42)4)54-48(62)16-11-19-67-45-27-41-39(26-44(45)66-6)51(65)58-36(29-57(41)5)22-32-12-7-9-14-40(32)58;1-44(2,26-45-3)18-17-35(53)42-47-32(25-59-42)27-13-15-29(16-14-27)46-41(55)40-49-38(24-51(40)5)48-39(54)12-9-19-58-37-22-34-31(21-36(37)57-6)43(56)52-30(23-50(34)4)20-28-10-7-8-11-33(28)52;1-41(2,24-42-3)25-44-38(51)28-13-9-11-26(17-28)21-43-39(52)37-46-35(23-48(37)5)45-36(50)15-10-16-55-34-20-32-30(19-33(34)54-6)40(53)49-29(22-47(32)4)18-27-12-7-8-14-31(27)49;1-41(2,24-42-3)25-43-39(51)33-17-26(22-46(33)4)18-34(49)30-12-9-14-37(44-30)45-38(50)15-10-16-54-36-21-32-29(20-35(36)53-6)40(52)48-28(23-47(32)5)19-27-11-7-8-13-31(27)48;1-40(2,23-41-3)24-43-38(51)33-17-27(21-46(33)4)45-37(50)30-14-13-26(20-42-30)44-36(49)12-9-15-54-35-19-32-29(18-34(35)53-6)39(52)48-28(22-47(32)5)16-25-10-7-8-11-31(25)48;;;;;/h7,9,12,14,17-18,21,23-24,26-31,36H,8,10-11,13,15-16,19-20,22,25H2,1-6H3,(H,52,61)(H,53,63)(H,54,62)(H,55,64);7-8,10-11,13-16,21-25,30,45H,9,12,17-20,26H2,1-6H3,(H,46,55)(H,48,54);7-9,11-14,17,19-20,22-23,29,42H,10,15-16,18,21,24-25H2,1-6H3,(H,43,52)(H,44,51)(H,45,50);7-9,11-14,17,20-23,28,42H,10,15-16,18-19,24-25H2,1-6H3,(H,43,51)(H,44,45,50);7-8,10-11,13-14,17-22,28,41H,9,12,15-16,23-24H2,1-6H3,(H,43,51)(H,44,49)(H,45,50);;;;;/q5*-1;;;;;/t30-,31+,36+;30-;29-;2*28-;;;;;/m10000...../s1
InChIKeyIBRLCYPOZSCBIM-IYDANGSASA-N
MW4428.29 g/mol
LogP27.74
Rot. Bonds81

About 4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[4-[2-[4,4-dimethyl-5-(methylamino)pentanoyl]-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide;5-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-2-carboxamide;4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide;(2R)-N-[(2S)-4-[5-[[4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophen-2-yl]-3-oxobutan-2-yl]-N',2-dimethyl-4-oxononanediamide;4-[2-[6-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;pentakis(yttrium)

4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[4-[2-[4,4-dimethyl-5-(methylamino)pentanoyl]-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide;5-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-2-carboxamide;4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide;(2R)-N-[(2S)-4-[5-[[4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophen-2-yl]-3-oxobutan-2-yl]-N',2-dimethyl-4-oxononanediamide;4-[2-[6-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;pentakis(yttrium) (PubChem CID 162293621) has the molecular formula C217H251N38O33S2Y5-5 and a molecular weight of 4428.29 g/mol. Its IUPAC name is 4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[4-[2-[4,4-dimethyl-5-(methylamino)pentanoyl]-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide;5-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-2-carboxamide;4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide;(2R)-N-[(2S)-4-[5-[[4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophen-2-yl]-3-oxobutan-2-yl]-N',2-dimethyl-4-oxononanediamide;4-[2-[6-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;pentakis(yttrium).

Molecular Properties

Compound Name4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[4-[2-[4,4-dimethyl-5-(methylamino)pentanoyl]-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide;5-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-2-carboxamide;4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide;(2R)-N-[(2S)-4-[5-[[4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophen-2-yl]-3-oxobutan-2-yl]-N',2-dimethyl-4-oxononanediamide;4-[2-[6-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;pentakis(yttrium)
PubChem CID162293621
Molecular FormulaC217H251N38O33S2Y5-5
Molecular Weight4428.29 g/mol
Exact Mass4425.39
IUPAC Name4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[4-[2-[4,4-dimethyl-5-(methylamino)pentanoyl]-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide;5-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-2-carboxamide;4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide;(2R)-N-[(2S)-4-[5-[[4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophen-2-yl]-3-oxobutan-2-yl]-N',2-dimethyl-4-oxononanediamide;4-[2-[6-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;pentakis(yttrium)
SMILESCNC(=O)CCCCC(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)Cc1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4[CH-]N5C)cn3C)ccc2s1.CNCC(C)(C)CCC(=O)c1nc(-c2ccc(NC(=O)c3nc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4[CH-]N5C)cn3C)cc2)cs1.CNCC(C)(C)CNC(=O)c1cc(CC(=O)c2cccc(NC(=O)CCCOc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3[CH-]N4C)n2)cn1C.CNCC(C)(C)CNC(=O)c1cc(NC(=O)c2ccc(NC(=O)CCCOc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3[CH-]N4C)cn2)cn1C.CNCC(C)(C)CNC(=O)c1cccc(CNC(=O)c2nc(NC(=O)CCCOc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3[CH-]N4C)cn2C)c1.[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C51H58N7O9S.C44H49N8O6S.C41H49N8O6.C41H48N7O6.C40H47N8O6.5Y/c1-30(20-37(59)13-8-10-15-47(61)52-3)49(63)53-31(2)43(60)25-38-23-33-21-34(17-18-46(33)68-38)55-50(64)42-24-35(28-56(42)4)54-48(62)16-11-19-67-45-27-41-39(26-44(45)66-6)51(65)58-36(29-57(41)5)22-32-12-7-9-14-40(32)58;1-44(2,26-45-3)18-17-35(53)42-47-32(25-59-42)27-13-15-29(16-14-27)46-41(55)40-49-38(24-51(40)5)48-39(54)12-9-19-58-37-22-34-31(21-36(37)57-6)43(56)52-30(23-50(34)4)20-28-10-7-8-11-33(28)52;1-41(2,24-42-3)25-44-38(51)28-13-9-11-26(17-28)21-43-39(52)37-46-35(23-48(37)5)45-36(50)15-10-16-55-34-20-32-30(19-33(34)54-6)40(53)49-29(22-47(32)4)18-27-12-7-8-14-31(27)49;1-41(2,24-42-3)25-43-39(51)33-17-26(22-46(33)4)18-34(49)30-12-9-14-37(44-30)45-38(50)15-10-16-54-36-21-32-29(20-35(36)53-6)40(52)48-28(23-47(32)5)19-27-11-7-8-13-31(27)48;1-40(2,23-41-3)24-43-38(51)33-17-27(21-46(33)4)45-37(50)30-14-13-26(20-42-30)44-36(49)12-9-15-54-35-19-32-29(18-34(35)53-6)39(52)48-28(22-47(32)5)16-25-10-7-8-11-31(25)48;;;;;/h7,9,12,14,17-18,21,23-24,26-31,36H,8,10-11,13,15-16,19-20,22,25H2,1-6H3,(H,52,61)(H,53,63)(H,54,62)(H,55,64);7-8,10-11,13-16,21-25,30,45H,9,12,17-20,26H2,1-6H3,(H,46,55)(H,48,54);7-9,11-14,17,19-20,22-23,29,42H,10,15-16,18,21,24-25H2,1-6H3,(H,43,52)(H,44,51)(H,45,50);7-9,11-14,17,20-23,28,42H,10,15-16,18-19,24-25H2,1-6H3,(H,43,51)(H,44,45,50);7-8,10-11,13-14,17-22,28,41H,9,12,15-16,23-24H2,1-6H3,(H,43,51)(H,44,49)(H,45,50);;;;;/q5*-1;;;;;/t30-,31+,36+;30-;29-;2*28-;;;;;/m10000...../s1
InChIKeyIBRLCYPOZSCBIM-IYDANGSASA-N
XLogP27.74
TPSA822.95 Ų
H-Bond Donors18
H-Bond Acceptors54
Rotatable Bonds81
Heavy Atoms295
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004428.29
LogP ≤ 527.74
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1054

Analyze 4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[4-[2-[4,4-dimethyl-5-(methylamino)pentanoyl]-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide;5-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-2-carboxamide;4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide;(2R)-N-[(2S)-4-[5-[[4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophen-2-yl]-3-oxobutan-2-yl]-N',2-dimethyl-4-oxononanediamide;4-[2-[6-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;pentakis(yttrium) with MolForge

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What is the IUPAC name of 4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[4-[2-[4,4-dimethyl-5-(methylamino)pentanoyl]-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide;5-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-2-carboxamide;4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide;(2R)-N-[(2S)-4-[5-[[4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophen-2-yl]-3-oxobutan-2-yl]-N',2-dimethyl-4-oxononanediamide;4-[2-[6-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;pentakis(yttrium)?
The IUPAC name of 4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[4-[2-[4,4-dimethyl-5-(methylamino)pentanoyl]-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide;5-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-2-carboxamide;4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide;(2R)-N-[(2S)-4-[5-[[4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophen-2-yl]-3-oxobutan-2-yl]-N',2-dimethyl-4-oxononanediamide;4-[2-[6-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;pentakis(yttrium) (CID 162293621) is 4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[4-[2-[4,4-dimethyl-5-(methylamino)pentanoyl]-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide;5-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-2-carboxamide;4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide;(2R)-N-[(2S)-4-[5-[[4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophen-2-yl]-3-oxobutan-2-yl]-N',2-dimethyl-4-oxononanediamide;4-[2-[6-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;pentakis(yttrium).
What is the SMILES notation for 4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[4-[2-[4,4-dimethyl-5-(methylamino)pentanoyl]-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide;5-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-2-carboxamide;4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide;(2R)-N-[(2S)-4-[5-[[4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophen-2-yl]-3-oxobutan-2-yl]-N',2-dimethyl-4-oxononanediamide;4-[2-[6-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;pentakis(yttrium)?
The canonical SMILES for 4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[4-[2-[4,4-dimethyl-5-(methylamino)pentanoyl]-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide;5-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-2-carboxamide;4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide;(2R)-N-[(2S)-4-[5-[[4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophen-2-yl]-3-oxobutan-2-yl]-N',2-dimethyl-4-oxononanediamide;4-[2-[6-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;pentakis(yttrium) is CNC(=O)CCCCC(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)Cc1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4[CH-]N5C)cn3C)ccc2s1.CNCC(C)(C)CCC(=O)c1nc(-c2ccc(NC(=O)c3nc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4[CH-]N5C)cn3C)cc2)cs1.CNCC(C)(C)CNC(=O)c1cc(CC(=O)c2cccc(NC(=O)CCCOc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3[CH-]N4C)n2)cn1C.CNCC(C)(C)CNC(=O)c1cc(NC(=O)c2ccc(NC(=O)CCCOc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3[CH-]N4C)cn2)cn1C.CNCC(C)(C)CNC(=O)c1cccc(CNC(=O)c2nc(NC(=O)CCCOc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3[CH-]N4C)cn2C)c1.[Y].[Y].[Y].[Y].[Y].
What is the InChIKey of 4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[4-[2-[4,4-dimethyl-5-(methylamino)pentanoyl]-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide;5-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-2-carboxamide;4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide;(2R)-N-[(2S)-4-[5-[[4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophen-2-yl]-3-oxobutan-2-yl]-N',2-dimethyl-4-oxononanediamide;4-[2-[6-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;pentakis(yttrium)?
The InChIKey is IBRLCYPOZSCBIM-IYDANGSASA-N. The full InChI is InChI=1S/C51H58N7O9S.C44H49N8O6S.C41H49N8O6.C41H48N7O6.C40H47N8O6.5Y/c1-30(20-37(59)13-8-10-15-47(61)52-3)49(63)53-31(2)43(60)25-38-23-33-21-34(17-18-46(33)68-38)55-50(64)42-24-35(28-56(42)4)54-48(62)16-11-19-67-45-27-41-39(26-44(45)66-6)51(65)58-36(29-57(41)5)22-32-12-7-9-14-40(32)58;1-44(2,26-45-3)18-17-35(53)42-47-32(25-59-42)27-13-15-29(16-14-27)46-41(55)40-49-38(24-51(40)5)48-39(54)12-9-19-58-37-22-34-31(21-36(37)57-6)43(56)52-30(23-50(34)4)20-28-10-7-8-11-33(28)52;1-41(2,24-42-3)25-44-38(51)28-13-9-11-26(17-28)21-43-39(52)37-46-35(23-48(37)5)45-36(50)15-10-16-55-34-20-32-30(19-33(34)54-6)40(53)49-29(22-47(32)4)18-27-12-7-8-14-31(27)49;1-41(2,24-42-3)25-43-39(51)33-17-26(22-46(33)4)18-34(49)30-12-9-14-37(44-30)45-38(50)15-10-16-54-36-21-32-29(20-35(36)53-6)40(52)48-28(23-47(32)5)19-27-11-7-8-13-31(27)48;1-40(2,23-41-3)24-43-38(51)33-17-27(21-46(33)4)45-37(50)30-14-13-26(20-42-30)44-36(49)12-9-15-54-35-19-32-29(18-34(35)53-6)39(52)48-28(22-47(32)5)16-25-10-7-8-11-31(25)48;;;;;/h7,9,12,14,17-18,21,23-24,26-31,36H,8,10-11,13,15-16,19-20,22,25H2,1-6H3,(H,52,61)(H,53,63)(H,54,62)(H,55,64);7-8,10-11,13-16,21-25,30,45H,9,12,17-20,26H2,1-6H3,(H,46,55)(H,48,54);7-9,11-14,17,19-20,22-23,29,42H,10,15-16,18,21,24-25H2,1-6H3,(H,43,52)(H,44,51)(H,45,50);7-9,11-14,17,20-23,28,42H,10,15-16,18-19,24-25H2,1-6H3,(H,43,51)(H,44,45,50);7-8,10-11,13-14,17-22,28,41H,9,12,15-16,23-24H2,1-6H3,(H,43,51)(H,44,49)(H,45,50);;;;;/q5*-1;;;;;/t30-,31+,36+;30-;29-;2*28-;;;;;/m10000...../s1.
What are the key properties of 4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[4-[2-[4,4-dimethyl-5-(methylamino)pentanoyl]-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide;5-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-2-carboxamide;4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide;(2R)-N-[(2S)-4-[5-[[4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophen-2-yl]-3-oxobutan-2-yl]-N',2-dimethyl-4-oxononanediamide;4-[2-[6-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;pentakis(yttrium)?
4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[4-[2-[4,4-dimethyl-5-(methylamino)pentanoyl]-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide;5-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-2-carboxamide;4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide;(2R)-N-[(2S)-4-[5-[[4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophen-2-yl]-3-oxobutan-2-yl]-N',2-dimethyl-4-oxononanediamide;4-[2-[6-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;pentakis(yttrium) has a molecular weight of 4428.29 g/mol, XLogP of 27.74, 81 rotatable bonds, 18 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[4-[2-[4,4-dimethyl-5-(methylamino)pentanoyl]-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide;5-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-2-carboxamide;4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[[3-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]phenyl]methyl]-1-methylimidazole-2-carboxamide;(2R)-N-[(2S)-4-[5-[[4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophen-2-yl]-3-oxobutan-2-yl]-N',2-dimethyl-4-oxononanediamide;4-[2-[6-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;pentakis(yttrium) is sourced from PubChem (CID 162293621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).