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-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-N,1-dimethylpyrrole-2-carboxamide;4-[2-[3-[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]phenyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[4-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]phenyl]-1-methylimidazole-2-carboxamide;4-[2-[6-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;hexakis(yttrium)

C259H290N42O35S3Y6-6 — CID 162293590

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-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-N,1-dimethylpyrrole-2-carboxamide;4-[2-[3-[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]phenyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[4-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]phenyl]-1-methylimidazole-2-carboxamide;4-[2-[6-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;hexakis(yttrium)
SMILESCNC(=O)c1cc2cc(NC(=O)c3cc(Nc4cccc(COc5cc6c(cc5OC)C(=O)N5c7ccccc7C[C@H]5[CH-]N6C)c4)cn3C)ccc2s1.CNCC(C)(C)CNC(=O)c1cc(-c2ccc(NC(=O)c3nc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4Cc6ccccc6C[C@H]4[CH-]N5C)cn3C)cc2)cn1C.CNCC(C)(C)CNC(=O)c1cc(CC(=O)c2cccc(NC(=O)CCCOc3cc4c(cc3OC)C(=O)N3Cc5ccccc5C[C@H]3[CH-]N4C)n2)cn1C.CNCC(C)(C)CNC(=O)c1cc(CC(=O)c2cccc(NC(=O)CCCOc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3[CH-]N4C)c2)cn1C.CNCC(C)(C)CNC(=O)c1cc2cc(N(C)C(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4[CH-]N5C)cn3C)ccc2s1.CNCC(C)(C)CNC(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4Cc6ccccc6C[C@H]4[CH-]N5C)cn3C)ccc2s1.[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C46H54N9O6.2C44H50N7O6S.C42H50N7O6.C42H49N6O6.C41H37N6O5S.6Y/c1-46(2,27-47-3)28-48-43(57)37-20-32(23-52(37)4)29-14-16-33(17-15-29)49-44(58)42-51-40(26-54(42)6)50-41(56)13-10-18-61-39-22-36-35(21-38(39)60-7)45(59)55-24-31-12-9-8-11-30(31)19-34(55)25-53(36)5;1-44(2,25-45-3)26-46-41(53)39-19-28-18-30(14-15-38(28)58-39)50(6)43(55)35-20-29(23-48(35)4)47-40(52)13-10-16-57-37-22-34-32(21-36(37)56-7)42(54)51-31(24-49(34)5)17-27-11-8-9-12-33(27)51;1-44(2,25-45-3)26-46-42(54)39-18-29-16-30(13-14-38(29)58-39)48-41(53)35-19-31(23-49(35)4)47-40(52)12-9-15-57-37-21-34-33(20-36(37)56-6)43(55)51-22-28-11-8-7-10-27(28)17-32(51)24-50(34)5;1-42(2,25-43-3)26-44-40(52)34-17-27(22-47(34)4)18-35(50)32-13-9-14-38(45-32)46-39(51)15-10-16-55-37-21-33-31(20-36(37)54-6)41(53)49-23-29-12-8-7-11-28(29)19-30(49)24-48(33)5;1-42(2,25-43-3)26-44-40(51)35-17-27(23-46(35)4)18-36(49)29-12-9-13-30(19-29)45-39(50)15-10-16-54-38-22-34-32(21-37(38)53-6)41(52)48-31(24-47(34)5)20-28-11-7-8-14-33(28)48;1-42-40(49)38-17-26-15-28(12-13-37(26)53-38)44-39(48)34-18-29(21-45(34)2)43-27-10-7-8-24(14-27)23-52-36-20-33-31(19-35(36)51-4)41(50)47-30(22-46(33)3)16-25-9-5-6-11-32(25)47;;;;;;/h8-9,11-12,14-17,20-23,25-26,34,47H,10,13,18-19,24,27-28H2,1-7H3,(H,48,57)(H,49,58)(H,50,56);8-9,11-12,14-15,18-24,31,45H,10,13,16-17,25-26H2,1-7H3,(H,46,53)(H,47,52);7-8,10-11,13-14,16,18-21,23-24,32,45H,9,12,15,17,22,25-26H2,1-6H3,(H,46,54)(H,47,52)(H,48,53);7-9,11-14,17,20-22,24,30,43H,10,15-16,18-19,23,25-26H2,1-6H3,(H,44,52)(H,45,46,51);7-9,11-14,17,19,21-24,31,43H,10,15-16,18,20,25-26H2,1-6H3,(H,44,51)(H,45,50);5-15,17-22,30,43H,16,23H2,1-4H3,(H,42,49)(H,44,48);;;;;;/q6*-1;;;;;;/t34-;31-;32-;30-;31-;30-;;;;;;/m000000....../s1
InChIKeyQVXDSDNSTWQYJM-XJJIHMJASA-N
MW5181.07 g/mol
LogP36.14
Rot. Bonds82

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-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-N,1-dimethylpyrrole-2-carboxamide;4-[2-[3-[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]phenyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[4-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]phenyl]-1-methylimidazole-2-carboxamide;4-[2-[6-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;hexakis(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-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-N,1-dimethylpyrrole-2-carboxamide;4-[2-[3-[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]phenyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[4-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]phenyl]-1-methylimidazole-2-carboxamide;4-[2-[6-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;hexakis(yttrium) (PubChem CID 162293590) has the molecular formula C259H290N42O35S3Y6-6 and a molecular weight of 5181.07 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-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-N,1-dimethylpyrrole-2-carboxamide;4-[2-[3-[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]phenyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[4-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]phenyl]-1-methylimidazole-2-carboxamide;4-[2-[6-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;hexakis(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-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-N,1-dimethylpyrrole-2-carboxamide;4-[2-[3-[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]phenyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[4-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]phenyl]-1-methylimidazole-2-carboxamide;4-[2-[6-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;hexakis(yttrium)
PubChem CID162293590
Molecular FormulaC259H290N42O35S3Y6-6
Molecular Weight5181.07 g/mol
Exact Mass5177.57
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-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-N,1-dimethylpyrrole-2-carboxamide;4-[2-[3-[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]phenyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[4-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]phenyl]-1-methylimidazole-2-carboxamide;4-[2-[6-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;hexakis(yttrium)
SMILESCNC(=O)c1cc2cc(NC(=O)c3cc(Nc4cccc(COc5cc6c(cc5OC)C(=O)N5c7ccccc7C[C@H]5[CH-]N6C)c4)cn3C)ccc2s1.CNCC(C)(C)CNC(=O)c1cc(-c2ccc(NC(=O)c3nc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4Cc6ccccc6C[C@H]4[CH-]N5C)cn3C)cc2)cn1C.CNCC(C)(C)CNC(=O)c1cc(CC(=O)c2cccc(NC(=O)CCCOc3cc4c(cc3OC)C(=O)N3Cc5ccccc5C[C@H]3[CH-]N4C)n2)cn1C.CNCC(C)(C)CNC(=O)c1cc(CC(=O)c2cccc(NC(=O)CCCOc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3[CH-]N4C)c2)cn1C.CNCC(C)(C)CNC(=O)c1cc2cc(N(C)C(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4[CH-]N5C)cn3C)ccc2s1.CNCC(C)(C)CNC(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4Cc6ccccc6C[C@H]4[CH-]N5C)cn3C)ccc2s1.[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C46H54N9O6.2C44H50N7O6S.C42H50N7O6.C42H49N6O6.C41H37N6O5S.6Y/c1-46(2,27-47-3)28-48-43(57)37-20-32(23-52(37)4)29-14-16-33(17-15-29)49-44(58)42-51-40(26-54(42)6)50-41(56)13-10-18-61-39-22-36-35(21-38(39)60-7)45(59)55-24-31-12-9-8-11-30(31)19-34(55)25-53(36)5;1-44(2,25-45-3)26-46-41(53)39-19-28-18-30(14-15-38(28)58-39)50(6)43(55)35-20-29(23-48(35)4)47-40(52)13-10-16-57-37-22-34-32(21-36(37)56-7)42(54)51-31(24-49(34)5)17-27-11-8-9-12-33(27)51;1-44(2,25-45-3)26-46-42(54)39-18-29-16-30(13-14-38(29)58-39)48-41(53)35-19-31(23-49(35)4)47-40(52)12-9-15-57-37-21-34-33(20-36(37)56-6)43(55)51-22-28-11-8-7-10-27(28)17-32(51)24-50(34)5;1-42(2,25-43-3)26-44-40(52)34-17-27(22-47(34)4)18-35(50)32-13-9-14-38(45-32)46-39(51)15-10-16-55-37-21-33-31(20-36(37)54-6)41(53)49-23-29-12-8-7-11-28(29)19-30(49)24-48(33)5;1-42(2,25-43-3)26-44-40(51)35-17-27(23-46(35)4)18-36(49)29-12-9-13-30(19-29)45-39(50)15-10-16-54-38-22-34-32(21-37(38)53-6)41(52)48-31(24-47(34)5)20-28-11-7-8-14-33(28)48;1-42-40(49)38-17-26-15-28(12-13-37(26)53-38)44-39(48)34-18-29(21-45(34)2)43-27-10-7-8-24(14-27)23-52-36-20-33-31(19-35(36)51-4)41(50)47-30(22-46(33)3)16-25-9-5-6-11-32(25)47;;;;;;/h8-9,11-12,14-17,20-23,25-26,34,47H,10,13,18-19,24,27-28H2,1-7H3,(H,48,57)(H,49,58)(H,50,56);8-9,11-12,14-15,18-24,31,45H,10,13,16-17,25-26H2,1-7H3,(H,46,53)(H,47,52);7-8,10-11,13-14,16,18-21,23-24,32,45H,9,12,15,17,22,25-26H2,1-6H3,(H,46,54)(H,47,52)(H,48,53);7-9,11-14,17,20-22,24,30,43H,10,15-16,18-19,23,25-26H2,1-6H3,(H,44,52)(H,45,46,51);7-9,11-14,17,19,21-24,31,43H,10,15-16,18,20,25-26H2,1-6H3,(H,44,51)(H,45,50);5-15,17-22,30,43H,16,23H2,1-4H3,(H,42,49)(H,44,48);;;;;;/q6*-1;;;;;;/t34-;31-;32-;30-;31-;30-;;;;;;/m000000....../s1
InChIKeyQVXDSDNSTWQYJM-XJJIHMJASA-N
XLogP36.14
TPSA846.38 Ų
H-Bond Donors20
H-Bond Acceptors59
Rotatable Bonds82
Heavy Atoms345
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005181.07
LogP ≤ 536.14
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1059

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-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-N,1-dimethylpyrrole-2-carboxamide;4-[2-[3-[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]phenyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[4-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]phenyl]-1-methylimidazole-2-carboxamide;4-[2-[6-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;hexakis(yttrium) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

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-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-N,1-dimethylpyrrole-2-carboxamide;4-[2-[3-[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]phenyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[4-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]phenyl]-1-methylimidazole-2-carboxamide;4-[2-[6-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;hexakis(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-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-N,1-dimethylpyrrole-2-carboxamide;4-[2-[3-[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]phenyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[4-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]phenyl]-1-methylimidazole-2-carboxamide;4-[2-[6-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;hexakis(yttrium) (CID 162293590) 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-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-N,1-dimethylpyrrole-2-carboxamide;4-[2-[3-[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]phenyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[4-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]phenyl]-1-methylimidazole-2-carboxamide;4-[2-[6-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;hexakis(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-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-N,1-dimethylpyrrole-2-carboxamide;4-[2-[3-[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]phenyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[4-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]phenyl]-1-methylimidazole-2-carboxamide;4-[2-[6-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;hexakis(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-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-N,1-dimethylpyrrole-2-carboxamide;4-[2-[3-[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]phenyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[4-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]phenyl]-1-methylimidazole-2-carboxamide;4-[2-[6-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;hexakis(yttrium) is CNC(=O)c1cc2cc(NC(=O)c3cc(Nc4cccc(COc5cc6c(cc5OC)C(=O)N5c7ccccc7C[C@H]5[CH-]N6C)c4)cn3C)ccc2s1.CNCC(C)(C)CNC(=O)c1cc(-c2ccc(NC(=O)c3nc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4Cc6ccccc6C[C@H]4[CH-]N5C)cn3C)cc2)cn1C.CNCC(C)(C)CNC(=O)c1cc(CC(=O)c2cccc(NC(=O)CCCOc3cc4c(cc3OC)C(=O)N3Cc5ccccc5C[C@H]3[CH-]N4C)n2)cn1C.CNCC(C)(C)CNC(=O)c1cc(CC(=O)c2cccc(NC(=O)CCCOc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3[CH-]N4C)c2)cn1C.CNCC(C)(C)CNC(=O)c1cc2cc(N(C)C(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4[CH-]N5C)cn3C)ccc2s1.CNCC(C)(C)CNC(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4Cc6ccccc6C[C@H]4[CH-]N5C)cn3C)ccc2s1.[Y].[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-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-N,1-dimethylpyrrole-2-carboxamide;4-[2-[3-[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]phenyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[4-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]phenyl]-1-methylimidazole-2-carboxamide;4-[2-[6-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;hexakis(yttrium)?
The InChIKey is QVXDSDNSTWQYJM-XJJIHMJASA-N. The full InChI is InChI=1S/C46H54N9O6.2C44H50N7O6S.C42H50N7O6.C42H49N6O6.C41H37N6O5S.6Y/c1-46(2,27-47-3)28-48-43(57)37-20-32(23-52(37)4)29-14-16-33(17-15-29)49-44(58)42-51-40(26-54(42)6)50-41(56)13-10-18-61-39-22-36-35(21-38(39)60-7)45(59)55-24-31-12-9-8-11-30(31)19-34(55)25-53(36)5;1-44(2,25-45-3)26-46-41(53)39-19-28-18-30(14-15-38(28)58-39)50(6)43(55)35-20-29(23-48(35)4)47-40(52)13-10-16-57-37-22-34-32(21-36(37)56-7)42(54)51-31(24-49(34)5)17-27-11-8-9-12-33(27)51;1-44(2,25-45-3)26-46-42(54)39-18-29-16-30(13-14-38(29)58-39)48-41(53)35-19-31(23-49(35)4)47-40(52)12-9-15-57-37-21-34-33(20-36(37)56-6)43(55)51-22-28-11-8-7-10-27(28)17-32(51)24-50(34)5;1-42(2,25-43-3)26-44-40(52)34-17-27(22-47(34)4)18-35(50)32-13-9-14-38(45-32)46-39(51)15-10-16-55-37-21-33-31(20-36(37)54-6)41(53)49-23-29-12-8-7-11-28(29)19-30(49)24-48(33)5;1-42(2,25-43-3)26-44-40(51)35-17-27(23-46(35)4)18-36(49)29-12-9-13-30(19-29)45-39(50)15-10-16-54-38-22-34-32(21-37(38)53-6)41(52)48-31(24-47(34)5)20-28-11-7-8-14-33(28)48;1-42-40(49)38-17-26-15-28(12-13-37(26)53-38)44-39(48)34-18-29(21-45(34)2)43-27-10-7-8-24(14-27)23-52-36-20-33-31(19-35(36)51-4)41(50)47-30(22-46(33)3)16-25-9-5-6-11-32(25)47;;;;;;/h8-9,11-12,14-17,20-23,25-26,34,47H,10,13,18-19,24,27-28H2,1-7H3,(H,48,57)(H,49,58)(H,50,56);8-9,11-12,14-15,18-24,31,45H,10,13,16-17,25-26H2,1-7H3,(H,46,53)(H,47,52);7-8,10-11,13-14,16,18-21,23-24,32,45H,9,12,15,17,22,25-26H2,1-6H3,(H,46,54)(H,47,52)(H,48,53);7-9,11-14,17,20-22,24,30,43H,10,15-16,18-19,23,25-26H2,1-6H3,(H,44,52)(H,45,46,51);7-9,11-14,17,19,21-24,31,43H,10,15-16,18,20,25-26H2,1-6H3,(H,44,51)(H,45,50);5-15,17-22,30,43H,16,23H2,1-4H3,(H,42,49)(H,44,48);;;;;;/q6*-1;;;;;;/t34-;31-;32-;30-;31-;30-;;;;;;/m000000....../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-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-N,1-dimethylpyrrole-2-carboxamide;4-[2-[3-[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]phenyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[4-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]phenyl]-1-methylimidazole-2-carboxamide;4-[2-[6-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;hexakis(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-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-N,1-dimethylpyrrole-2-carboxamide;4-[2-[3-[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]phenyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[4-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]phenyl]-1-methylimidazole-2-carboxamide;4-[2-[6-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;hexakis(yttrium) has a molecular weight of 5181.07 g/mol, XLogP of 36.14, 82 rotatable bonds, 20 hydrogen bond donors, and 59 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-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-N,1-dimethylpyrrole-2-carboxamide;4-[2-[3-[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]phenyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[2-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide;4-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-N-[4-[5-[[2,2-dimethyl-3-(methylamino)propyl]carbamoyl]-1-methylpyrrol-3-yl]phenyl]-1-methylimidazole-2-carboxamide;4-[2-[6-[4-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-6-id-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-N-[2,2-dimethyl-3-(methylamino)propyl]-1-methylpyrrole-2-carboxamide;hexakis(yttrium) is sourced from PubChem (CID 162293590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).