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

C240H263N34O33S2Y5-5 — CID 162289948

IUPAC(2R)-N-[(2S)-4-[4-[[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-methylimidazole-2-carbonyl]amino]phenyl]-3-oxobutan-2-yl]-N',2-dimethyl-4-oxononanediamide;5-[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-dimethylpentyl)-1-benzothiophene-2-carboxamide;5-[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-benzothiophene-2-carboxamide;4-[[2-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]acetyl]amino]-N-[4-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]phenyl]-1-methylpyrrole-2-carboxamide;4-[[2-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]acetyl]amino]-N-[5-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]-2-pyridinyl]-1-methylimidazole-2-carboxamide;pentakis(yttrium)
SMILESCCCC(C)(C)CNC(=O)c1cc2cc(CC(=O)c3cccc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4[CH-]N5C)c3)ccc2s1.CNC(=O)CCCCC(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)Cc1ccc(NC(=O)c2nc(NC(=O)CCCOc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3[CH-]N4C)cn2C)cc1.CNCC(C)(C)CCC(=O)c1cc(-c2ccc(NC(=O)c3cc(NC(=O)Cc4cccc(COc5cc6c(cc5OC)C(=O)N5c7ccccc7C[C@H]5[CH-]N6C)c4)cn3C)cc2)cn1C.CNCC(C)(C)CCC(=O)c1cc(-c2ccc(NC(=O)c3nc(NC(=O)Cc4cccc(COc5cc6c(cc5OC)C(=O)N5c7ccccc7C[C@H]5[CH-]N6C)c4)cn3C)nc2)cn1C.CNCC(C)(C)CNC(=O)c1cc2cc(CC(=O)c3cccc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4[CH-]N5C)n3)ccc2s1.[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C52H56N7O6.C50H54N9O6.C48H57N8O9.C46H49N4O6S.C44H47N6O6S.5Y/c1-52(2,32-53-3)20-19-46(60)44-24-37(28-56(44)4)35-15-17-38(18-16-35)55-50(62)45-25-39(29-57(45)5)54-49(61)22-33-11-10-12-34(21-33)31-65-48-27-43-41(26-47(48)64-7)51(63)59-40(30-58(43)6)23-36-13-8-9-14-42(36)59;1-50(2,30-51-3)18-17-41(60)40-22-35(26-56(40)4)34-15-16-44(52-25-34)55-48(62)47-54-45(28-58(47)6)53-46(61)20-31-11-10-12-32(19-31)29-65-43-24-39-37(23-42(43)64-7)49(63)59-36(27-57(39)5)21-33-13-8-9-14-38(33)59;1-29(22-35(57)13-8-10-15-43(59)49-3)46(61)50-30(2)39(58)23-31-17-19-33(20-18-31)51-47(62)45-53-42(28-55(45)5)52-44(60)16-11-21-65-41-26-38-36(25-40(41)64-6)48(63)56-34(27-54(38)4)24-32-12-7-9-14-37(32)56;1-6-18-46(2,3)28-47-44(53)42-24-32-20-29(16-17-41(32)57-42)21-38(51)31-12-9-13-33(22-31)48-43(52)15-10-19-56-40-26-37-35(25-39(40)55-5)45(54)50-34(27-49(37)4)23-30-11-7-8-14-36(30)50;1-44(2,25-45-3)26-46-42(53)39-21-29-18-27(15-16-38(29)57-39)19-35(51)32-11-8-13-40(47-32)48-41(52)14-9-17-56-37-23-34-31(22-36(37)55-5)43(54)50-30(24-49(34)4)20-28-10-6-7-12-33(28)50;;;;;/h8-18,21,24-30,40,53H,19-20,22-23,31-32H2,1-7H3,(H,54,61)(H,55,62);8-16,19,22-28,36,51H,17-18,20-21,29-30H2,1-7H3,(H,53,61)(H,52,55,62);7,9,12,14,17-20,25-30,34H,8,10-11,13,15-16,21-24H2,1-6H3,(H,49,59)(H,50,61)(H,51,62)(H,52,60);7-9,11-14,16-17,20,22,24-27,34H,6,10,15,18-19,21,23,28H2,1-5H3,(H,47,53)(H,48,52);6-8,10-13,15-16,18,21-24,30,45H,9,14,17,19-20,25-26H2,1-5H3,(H,46,53)(H,47,48,52);;;;;/q5*-1;;;;;/t40-;36-;29-,30+,34+;34-;30-;;;;;/m00100...../s1
InChIKeyRAEXXZZFEPGYPX-BOTGDNQSSA-N
MW4660.61 g/mol
LogP36.40
Rot. Bonds83

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

(2R)-N-[(2S)-4-[4-[[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-methylimidazole-2-carbonyl]amino]phenyl]-3-oxobutan-2-yl]-N',2-dimethyl-4-oxononanediamide;5-[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-dimethylpentyl)-1-benzothiophene-2-carboxamide;5-[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-benzothiophene-2-carboxamide;4-[[2-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]acetyl]amino]-N-[4-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]phenyl]-1-methylpyrrole-2-carboxamide;4-[[2-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]acetyl]amino]-N-[5-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]-2-pyridinyl]-1-methylimidazole-2-carboxamide;pentakis(yttrium) (PubChem CID 162289948) has the molecular formula C240H263N34O33S2Y5-5 and a molecular weight of 4660.61 g/mol. Its IUPAC name is (2R)-N-[(2S)-4-[4-[[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-methylimidazole-2-carbonyl]amino]phenyl]-3-oxobutan-2-yl]-N',2-dimethyl-4-oxononanediamide;5-[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-dimethylpentyl)-1-benzothiophene-2-carboxamide;5-[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-benzothiophene-2-carboxamide;4-[[2-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]acetyl]amino]-N-[4-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]phenyl]-1-methylpyrrole-2-carboxamide;4-[[2-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]acetyl]amino]-N-[5-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]-2-pyridinyl]-1-methylimidazole-2-carboxamide;pentakis(yttrium).

Molecular Properties

Compound Name(2R)-N-[(2S)-4-[4-[[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-methylimidazole-2-carbonyl]amino]phenyl]-3-oxobutan-2-yl]-N',2-dimethyl-4-oxononanediamide;5-[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-dimethylpentyl)-1-benzothiophene-2-carboxamide;5-[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-benzothiophene-2-carboxamide;4-[[2-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]acetyl]amino]-N-[4-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]phenyl]-1-methylpyrrole-2-carboxamide;4-[[2-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]acetyl]amino]-N-[5-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]-2-pyridinyl]-1-methylimidazole-2-carboxamide;pentakis(yttrium)
PubChem CID162289948
Molecular FormulaC240H263N34O33S2Y5-5
Molecular Weight4660.61 g/mol
Exact Mass4657.47
IUPAC Name(2R)-N-[(2S)-4-[4-[[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-methylimidazole-2-carbonyl]amino]phenyl]-3-oxobutan-2-yl]-N',2-dimethyl-4-oxononanediamide;5-[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-dimethylpentyl)-1-benzothiophene-2-carboxamide;5-[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-benzothiophene-2-carboxamide;4-[[2-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]acetyl]amino]-N-[4-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]phenyl]-1-methylpyrrole-2-carboxamide;4-[[2-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]acetyl]amino]-N-[5-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]-2-pyridinyl]-1-methylimidazole-2-carboxamide;pentakis(yttrium)
SMILESCCCC(C)(C)CNC(=O)c1cc2cc(CC(=O)c3cccc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4[CH-]N5C)c3)ccc2s1.CNC(=O)CCCCC(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)Cc1ccc(NC(=O)c2nc(NC(=O)CCCOc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3[CH-]N4C)cn2C)cc1.CNCC(C)(C)CCC(=O)c1cc(-c2ccc(NC(=O)c3cc(NC(=O)Cc4cccc(COc5cc6c(cc5OC)C(=O)N5c7ccccc7C[C@H]5[CH-]N6C)c4)cn3C)cc2)cn1C.CNCC(C)(C)CCC(=O)c1cc(-c2ccc(NC(=O)c3nc(NC(=O)Cc4cccc(COc5cc6c(cc5OC)C(=O)N5c7ccccc7C[C@H]5[CH-]N6C)c4)cn3C)nc2)cn1C.CNCC(C)(C)CNC(=O)c1cc2cc(CC(=O)c3cccc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4[CH-]N5C)n3)ccc2s1.[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C52H56N7O6.C50H54N9O6.C48H57N8O9.C46H49N4O6S.C44H47N6O6S.5Y/c1-52(2,32-53-3)20-19-46(60)44-24-37(28-56(44)4)35-15-17-38(18-16-35)55-50(62)45-25-39(29-57(45)5)54-49(61)22-33-11-10-12-34(21-33)31-65-48-27-43-41(26-47(48)64-7)51(63)59-40(30-58(43)6)23-36-13-8-9-14-42(36)59;1-50(2,30-51-3)18-17-41(60)40-22-35(26-56(40)4)34-15-16-44(52-25-34)55-48(62)47-54-45(28-58(47)6)53-46(61)20-31-11-10-12-32(19-31)29-65-43-24-39-37(23-42(43)64-7)49(63)59-36(27-57(39)5)21-33-13-8-9-14-38(33)59;1-29(22-35(57)13-8-10-15-43(59)49-3)46(61)50-30(2)39(58)23-31-17-19-33(20-18-31)51-47(62)45-53-42(28-55(45)5)52-44(60)16-11-21-65-41-26-38-36(25-40(41)64-6)48(63)56-34(27-54(38)4)24-32-12-7-9-14-37(32)56;1-6-18-46(2,3)28-47-44(53)42-24-32-20-29(16-17-41(32)57-42)21-38(51)31-12-9-13-33(22-31)48-43(52)15-10-19-56-40-26-37-35(25-39(40)55-5)45(54)50-34(27-49(37)4)23-30-11-7-8-14-36(30)50;1-44(2,25-45-3)26-46-42(53)39-21-29-18-27(15-16-38(29)57-39)19-35(51)32-11-8-13-40(47-32)48-41(52)14-9-17-56-37-23-34-31(22-36(37)55-5)43(54)50-30(24-49(34)4)20-28-10-6-7-12-33(28)50;;;;;/h8-18,21,24-30,40,53H,19-20,22-23,31-32H2,1-7H3,(H,54,61)(H,55,62);8-16,19,22-28,36,51H,17-18,20-21,29-30H2,1-7H3,(H,53,61)(H,52,55,62);7,9,12,14,17-20,25-30,34H,8,10-11,13,15-16,21-24H2,1-6H3,(H,49,59)(H,50,61)(H,51,62)(H,52,60);7-9,11-14,16-17,20,22,24-27,34H,6,10,15,18-19,21,23,28H2,1-5H3,(H,47,53)(H,48,52);6-8,10-13,15-16,18,21-24,30,45H,9,14,17,19-20,25-26H2,1-5H3,(H,46,53)(H,47,48,52);;;;;/q5*-1;;;;;/t40-;36-;29-,30+,34+;34-;30-;;;;;/m00100...../s1
InChIKeyRAEXXZZFEPGYPX-BOTGDNQSSA-N
XLogP36.40
TPSA773.97 Ų
H-Bond Donors15
H-Bond Acceptors52
Rotatable Bonds83
Heavy Atoms314
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004660.61
LogP ≤ 536.40
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1052

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

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What is the IUPAC name of (2R)-N-[(2S)-4-[4-[[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-methylimidazole-2-carbonyl]amino]phenyl]-3-oxobutan-2-yl]-N',2-dimethyl-4-oxononanediamide;5-[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-dimethylpentyl)-1-benzothiophene-2-carboxamide;5-[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-benzothiophene-2-carboxamide;4-[[2-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]acetyl]amino]-N-[4-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]phenyl]-1-methylpyrrole-2-carboxamide;4-[[2-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]acetyl]amino]-N-[5-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]-2-pyridinyl]-1-methylimidazole-2-carboxamide;pentakis(yttrium)?
The IUPAC name of (2R)-N-[(2S)-4-[4-[[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-methylimidazole-2-carbonyl]amino]phenyl]-3-oxobutan-2-yl]-N',2-dimethyl-4-oxononanediamide;5-[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-dimethylpentyl)-1-benzothiophene-2-carboxamide;5-[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-benzothiophene-2-carboxamide;4-[[2-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]acetyl]amino]-N-[4-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]phenyl]-1-methylpyrrole-2-carboxamide;4-[[2-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]acetyl]amino]-N-[5-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]-2-pyridinyl]-1-methylimidazole-2-carboxamide;pentakis(yttrium) (CID 162289948) is (2R)-N-[(2S)-4-[4-[[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-methylimidazole-2-carbonyl]amino]phenyl]-3-oxobutan-2-yl]-N',2-dimethyl-4-oxononanediamide;5-[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-dimethylpentyl)-1-benzothiophene-2-carboxamide;5-[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-benzothiophene-2-carboxamide;4-[[2-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]acetyl]amino]-N-[4-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]phenyl]-1-methylpyrrole-2-carboxamide;4-[[2-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]acetyl]amino]-N-[5-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]-2-pyridinyl]-1-methylimidazole-2-carboxamide;pentakis(yttrium).
What is the SMILES notation for (2R)-N-[(2S)-4-[4-[[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-methylimidazole-2-carbonyl]amino]phenyl]-3-oxobutan-2-yl]-N',2-dimethyl-4-oxononanediamide;5-[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-dimethylpentyl)-1-benzothiophene-2-carboxamide;5-[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-benzothiophene-2-carboxamide;4-[[2-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]acetyl]amino]-N-[4-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]phenyl]-1-methylpyrrole-2-carboxamide;4-[[2-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]acetyl]amino]-N-[5-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]-2-pyridinyl]-1-methylimidazole-2-carboxamide;pentakis(yttrium)?
The canonical SMILES for (2R)-N-[(2S)-4-[4-[[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-methylimidazole-2-carbonyl]amino]phenyl]-3-oxobutan-2-yl]-N',2-dimethyl-4-oxononanediamide;5-[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-dimethylpentyl)-1-benzothiophene-2-carboxamide;5-[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-benzothiophene-2-carboxamide;4-[[2-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]acetyl]amino]-N-[4-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]phenyl]-1-methylpyrrole-2-carboxamide;4-[[2-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]acetyl]amino]-N-[5-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]-2-pyridinyl]-1-methylimidazole-2-carboxamide;pentakis(yttrium) is CCCC(C)(C)CNC(=O)c1cc2cc(CC(=O)c3cccc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4[CH-]N5C)c3)ccc2s1.CNC(=O)CCCCC(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)Cc1ccc(NC(=O)c2nc(NC(=O)CCCOc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3[CH-]N4C)cn2C)cc1.CNCC(C)(C)CCC(=O)c1cc(-c2ccc(NC(=O)c3cc(NC(=O)Cc4cccc(COc5cc6c(cc5OC)C(=O)N5c7ccccc7C[C@H]5[CH-]N6C)c4)cn3C)cc2)cn1C.CNCC(C)(C)CCC(=O)c1cc(-c2ccc(NC(=O)c3nc(NC(=O)Cc4cccc(COc5cc6c(cc5OC)C(=O)N5c7ccccc7C[C@H]5[CH-]N6C)c4)cn3C)nc2)cn1C.CNCC(C)(C)CNC(=O)c1cc2cc(CC(=O)c3cccc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4[CH-]N5C)n3)ccc2s1.[Y].[Y].[Y].[Y].[Y].
What is the InChIKey of (2R)-N-[(2S)-4-[4-[[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-methylimidazole-2-carbonyl]amino]phenyl]-3-oxobutan-2-yl]-N',2-dimethyl-4-oxononanediamide;5-[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-dimethylpentyl)-1-benzothiophene-2-carboxamide;5-[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-benzothiophene-2-carboxamide;4-[[2-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]acetyl]amino]-N-[4-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]phenyl]-1-methylpyrrole-2-carboxamide;4-[[2-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]acetyl]amino]-N-[5-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]-2-pyridinyl]-1-methylimidazole-2-carboxamide;pentakis(yttrium)?
The InChIKey is RAEXXZZFEPGYPX-BOTGDNQSSA-N. The full InChI is InChI=1S/C52H56N7O6.C50H54N9O6.C48H57N8O9.C46H49N4O6S.C44H47N6O6S.5Y/c1-52(2,32-53-3)20-19-46(60)44-24-37(28-56(44)4)35-15-17-38(18-16-35)55-50(62)45-25-39(29-57(45)5)54-49(61)22-33-11-10-12-34(21-33)31-65-48-27-43-41(26-47(48)64-7)51(63)59-40(30-58(43)6)23-36-13-8-9-14-42(36)59;1-50(2,30-51-3)18-17-41(60)40-22-35(26-56(40)4)34-15-16-44(52-25-34)55-48(62)47-54-45(28-58(47)6)53-46(61)20-31-11-10-12-32(19-31)29-65-43-24-39-37(23-42(43)64-7)49(63)59-36(27-57(39)5)21-33-13-8-9-14-38(33)59;1-29(22-35(57)13-8-10-15-43(59)49-3)46(61)50-30(2)39(58)23-31-17-19-33(20-18-31)51-47(62)45-53-42(28-55(45)5)52-44(60)16-11-21-65-41-26-38-36(25-40(41)64-6)48(63)56-34(27-54(38)4)24-32-12-7-9-14-37(32)56;1-6-18-46(2,3)28-47-44(53)42-24-32-20-29(16-17-41(32)57-42)21-38(51)31-12-9-13-33(22-31)48-43(52)15-10-19-56-40-26-37-35(25-39(40)55-5)45(54)50-34(27-49(37)4)23-30-11-7-8-14-36(30)50;1-44(2,25-45-3)26-46-42(53)39-21-29-18-27(15-16-38(29)57-39)19-35(51)32-11-8-13-40(47-32)48-41(52)14-9-17-56-37-23-34-31(22-36(37)55-5)43(54)50-30(24-49(34)4)20-28-10-6-7-12-33(28)50;;;;;/h8-18,21,24-30,40,53H,19-20,22-23,31-32H2,1-7H3,(H,54,61)(H,55,62);8-16,19,22-28,36,51H,17-18,20-21,29-30H2,1-7H3,(H,53,61)(H,52,55,62);7,9,12,14,17-20,25-30,34H,8,10-11,13,15-16,21-24H2,1-6H3,(H,49,59)(H,50,61)(H,51,62)(H,52,60);7-9,11-14,16-17,20,22,24-27,34H,6,10,15,18-19,21,23,28H2,1-5H3,(H,47,53)(H,48,52);6-8,10-13,15-16,18,21-24,30,45H,9,14,17,19-20,25-26H2,1-5H3,(H,46,53)(H,47,48,52);;;;;/q5*-1;;;;;/t40-;36-;29-,30+,34+;34-;30-;;;;;/m00100...../s1.
What are the key properties of (2R)-N-[(2S)-4-[4-[[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-methylimidazole-2-carbonyl]amino]phenyl]-3-oxobutan-2-yl]-N',2-dimethyl-4-oxononanediamide;5-[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-dimethylpentyl)-1-benzothiophene-2-carboxamide;5-[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-benzothiophene-2-carboxamide;4-[[2-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]acetyl]amino]-N-[4-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]phenyl]-1-methylpyrrole-2-carboxamide;4-[[2-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]acetyl]amino]-N-[5-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]-2-pyridinyl]-1-methylimidazole-2-carboxamide;pentakis(yttrium)?
(2R)-N-[(2S)-4-[4-[[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-methylimidazole-2-carbonyl]amino]phenyl]-3-oxobutan-2-yl]-N',2-dimethyl-4-oxononanediamide;5-[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-dimethylpentyl)-1-benzothiophene-2-carboxamide;5-[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-benzothiophene-2-carboxamide;4-[[2-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]acetyl]amino]-N-[4-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]phenyl]-1-methylpyrrole-2-carboxamide;4-[[2-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]acetyl]amino]-N-[5-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]-2-pyridinyl]-1-methylimidazole-2-carboxamide;pentakis(yttrium) has a molecular weight of 4660.61 g/mol, XLogP of 36.40, 83 rotatable bonds, 15 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-4-[4-[[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-methylimidazole-2-carbonyl]amino]phenyl]-3-oxobutan-2-yl]-N',2-dimethyl-4-oxononanediamide;5-[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-dimethylpentyl)-1-benzothiophene-2-carboxamide;5-[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-benzothiophene-2-carboxamide;4-[[2-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]acetyl]amino]-N-[4-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]phenyl]-1-methylpyrrole-2-carboxamide;4-[[2-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]acetyl]amino]-N-[5-[5-[4,4-dimethyl-5-(methylamino)pentanoyl]-1-methylpyrrol-3-yl]-2-pyridinyl]-1-methylimidazole-2-carboxamide;pentakis(yttrium) is sourced from PubChem (CID 162289948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).