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-[5-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]-2-pyridinyl]-1-methylimidazole-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-[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;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)

C211H245N40O30SY5-5 — CID 162293725

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-[5-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]-2-pyridinyl]-1-methylimidazole-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-[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;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)
SMILESCNCC(C)(C)CCC(=O)c1cc(-c2ccc(NC(=O)c3nc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4[CH-]N5C)cn3C)nc2)cn1C.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/C45H52N9O6.C44H49N8O6S.C41H49N8O6.C41H48N7O6.C40H47N8O6.5Y/c1-45(2,27-46-3)17-16-36(55)35-20-30(24-51(35)4)29-14-15-39(47-23-29)50-43(57)42-49-40(26-53(42)6)48-41(56)13-10-18-60-38-22-34-32(21-37(38)59-7)44(58)54-31(25-52(34)5)19-28-11-8-9-12-33(28)54;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;;;;;/h8-9,11-12,14-15,20-26,31,46H,10,13,16-19,27H2,1-7H3,(H,48,56)(H,47,50,57);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;;;;;/t31-;30-;29-;2*28-;;;;;/m00000...../s1
InChIKeyYLXQQNIVQHPCNI-MPSBQEFBSA-N
MW4298.13 g/mol
LogP27.01
Rot. Bonds76

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-[5-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]-2-pyridinyl]-1-methylimidazole-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-[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;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-[5-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]-2-pyridinyl]-1-methylimidazole-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-[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;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 162293725) has the molecular formula C211H245N40O30SY5-5 and a molecular weight of 4298.13 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-[5-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]-2-pyridinyl]-1-methylimidazole-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-[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;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-[5-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]-2-pyridinyl]-1-methylimidazole-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-[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;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 CID162293725
Molecular FormulaC211H245N40O30SY5-5
Molecular Weight4298.13 g/mol
Exact Mass4295.39
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-[5-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]-2-pyridinyl]-1-methylimidazole-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-[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;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)
SMILESCNCC(C)(C)CCC(=O)c1cc(-c2ccc(NC(=O)c3nc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4[CH-]N5C)cn3C)nc2)cn1C.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/C45H52N9O6.C44H49N8O6S.C41H49N8O6.C41H48N7O6.C40H47N8O6.5Y/c1-45(2,27-46-3)17-16-36(55)35-20-30(24-51(35)4)29-14-15-39(47-23-29)50-43(57)42-49-40(26-53(42)6)48-41(56)13-10-18-60-38-22-34-32(21-37(38)59-7)44(58)54-31(25-52(34)5)19-28-11-8-9-12-33(28)54;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;;;;;/h8-9,11-12,14-15,20-26,31,46H,10,13,16-19,27H2,1-7H3,(H,48,56)(H,47,50,57);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;;;;;/t31-;30-;29-;2*28-;;;;;/m00000...../s1
InChIKeyYLXQQNIVQHPCNI-MPSBQEFBSA-N
XLogP27.01
TPSA790.42 Ų
H-Bond Donors17
H-Bond Acceptors54
Rotatable Bonds76
Heavy Atoms287
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004298.13
LogP ≤ 527.01
H-Bond Donors ≤ 517
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-[5-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]-2-pyridinyl]-1-methylimidazole-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-[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;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-[5-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]-2-pyridinyl]-1-methylimidazole-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-[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;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-[5-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]-2-pyridinyl]-1-methylimidazole-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-[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;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 162293725) 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-[5-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]-2-pyridinyl]-1-methylimidazole-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-[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;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-[5-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]-2-pyridinyl]-1-methylimidazole-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-[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;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-[5-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]-2-pyridinyl]-1-methylimidazole-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-[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;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 CNCC(C)(C)CCC(=O)c1cc(-c2ccc(NC(=O)c3nc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4[CH-]N5C)cn3C)nc2)cn1C.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-[5-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]-2-pyridinyl]-1-methylimidazole-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-[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;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 YLXQQNIVQHPCNI-MPSBQEFBSA-N. The full InChI is InChI=1S/C45H52N9O6.C44H49N8O6S.C41H49N8O6.C41H48N7O6.C40H47N8O6.5Y/c1-45(2,27-46-3)17-16-36(55)35-20-30(24-51(35)4)29-14-15-39(47-23-29)50-43(57)42-49-40(26-53(42)6)48-41(56)13-10-18-60-38-22-34-32(21-37(38)59-7)44(58)54-31(25-52(34)5)19-28-11-8-9-12-33(28)54;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;;;;;/h8-9,11-12,14-15,20-26,31,46H,10,13,16-19,27H2,1-7H3,(H,48,56)(H,47,50,57);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;;;;;/t31-;30-;29-;2*28-;;;;;/m00000...../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-[5-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]-2-pyridinyl]-1-methylimidazole-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-[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;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-[5-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]-2-pyridinyl]-1-methylimidazole-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-[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;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 4298.13 g/mol, XLogP of 27.01, 76 rotatable bonds, 17 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-[5-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]-2-pyridinyl]-1-methylimidazole-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-[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;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 162293725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).