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-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzofuran-5-yl]-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-[2-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzofuran-5-yl]imidazole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide;tetrakis(yttrium)

C180H200N32O34S2Y4-4 — CID 162288460

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-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzofuran-5-yl]-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-[2-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzofuran-5-yl]imidazole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide;tetrakis(yttrium)
SMILESCC=NOCCCNC(=O)CCNC(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4[CH-]N5C)cn3C)ccc2s1.CC=NOCCCNC(=O)CCNC(=O)c1cc2cc(NC(=O)c3nc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4[CH-]N5C)cn3C)ccc2o1.CCCOCCCNC(=O)CCNC(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4[CH-]N5C)cn3C)ccc2s1.CCCOCCCNC(=O)CCNC(=O)c1cc2cc(NC(=O)c3nc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4[CH-]N5C)cn3C)ccc2o1.[Y].[Y].[Y].[Y]
InChIInChI=1S/C46H52N7O8S.C45H51N8O9.C45H49N8O8S.C44H48N9O9.4Y/c1-5-18-60-19-9-16-47-42(54)15-17-48-45(57)41-23-30-21-31(13-14-40(30)62-41)50-44(56)37-24-32(27-51(37)2)49-43(55)12-8-20-61-39-26-36-34(25-38(39)59-4)46(58)53-33(28-52(36)3)22-29-10-6-7-11-35(29)53;1-5-18-60-19-9-16-46-40(54)15-17-47-43(56)38-23-29-21-30(13-14-35(29)62-38)48-44(57)42-50-39(27-52(42)3)49-41(55)12-8-20-61-37-25-34-32(24-36(37)59-4)45(58)53-31(26-51(34)2)22-28-10-6-7-11-33(28)53;1-5-48-61-19-9-16-46-41(54)15-17-47-44(57)40-22-29-20-30(13-14-39(29)62-40)50-43(56)36-23-31(26-51(36)2)49-42(55)12-8-18-60-38-25-35-33(24-37(38)59-4)45(58)53-32(27-52(35)3)21-28-10-6-7-11-34(28)53;1-5-47-61-19-9-16-45-39(54)15-17-46-42(56)37-22-28-20-29(13-14-34(28)62-37)48-43(57)41-50-38(26-52(41)3)49-40(55)12-8-18-60-36-24-33-31(23-35(36)59-4)44(58)53-30(25-51(33)2)21-27-10-6-7-11-32(27)53;;;;/h6-7,10-11,13-14,21,23-28,33H,5,8-9,12,15-20,22H2,1-4H3,(H,47,54)(H,48,57)(H,49,55)(H,50,56);6-7,10-11,13-14,21,23-27,31H,5,8-9,12,15-20,22H2,1-4H3,(H,46,54)(H,47,56)(H,48,57)(H,49,55);5-7,10-11,13-14,20,22-27,32H,8-9,12,15-19,21H2,1-4H3,(H,46,54)(H,47,57)(H,49,55)(H,50,56);5-7,10-11,13-14,20,22-26,30H,8-9,12,15-19,21H2,1-4H3,(H,45,54)(H,46,56)(H,48,57)(H,49,55);;;;/q4*-1;;;;/t33-;31-;32-;30-;;;;/m0000..../s1
InChIKeyQGQIYUVWYNSCNW-DAOUBAFHSA-N
MW3775.53 g/mol
LogP23.17
Rot. Bonds74

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-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzofuran-5-yl]-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-[2-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzofuran-5-yl]imidazole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide;tetrakis(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-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzofuran-5-yl]-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-[2-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzofuran-5-yl]imidazole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide;tetrakis(yttrium) (PubChem CID 162288460) has the molecular formula C180H200N32O34S2Y4-4 and a molecular weight of 3775.53 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-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzofuran-5-yl]-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-[2-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzofuran-5-yl]imidazole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide;tetrakis(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-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzofuran-5-yl]-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-[2-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzofuran-5-yl]imidazole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide;tetrakis(yttrium)
PubChem CID162288460
Molecular FormulaC180H200N32O34S2Y4-4
Molecular Weight3775.53 g/mol
Exact Mass3773.06
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-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzofuran-5-yl]-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-[2-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzofuran-5-yl]imidazole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide;tetrakis(yttrium)
SMILESCC=NOCCCNC(=O)CCNC(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4[CH-]N5C)cn3C)ccc2s1.CC=NOCCCNC(=O)CCNC(=O)c1cc2cc(NC(=O)c3nc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4[CH-]N5C)cn3C)ccc2o1.CCCOCCCNC(=O)CCNC(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4[CH-]N5C)cn3C)ccc2s1.CCCOCCCNC(=O)CCNC(=O)c1cc2cc(NC(=O)c3nc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4[CH-]N5C)cn3C)ccc2o1.[Y].[Y].[Y].[Y]
InChIInChI=1S/C46H52N7O8S.C45H51N8O9.C45H49N8O8S.C44H48N9O9.4Y/c1-5-18-60-19-9-16-47-42(54)15-17-48-45(57)41-23-30-21-31(13-14-40(30)62-41)50-44(56)37-24-32(27-51(37)2)49-43(55)12-8-20-61-39-26-36-34(25-38(39)59-4)46(58)53-33(28-52(36)3)22-29-10-6-7-11-35(29)53;1-5-18-60-19-9-16-46-40(54)15-17-47-43(56)38-23-29-21-30(13-14-35(29)62-38)48-44(57)42-50-39(27-52(42)3)49-41(55)12-8-20-61-37-25-34-32(24-36(37)59-4)45(58)53-31(26-51(34)2)22-28-10-6-7-11-33(28)53;1-5-48-61-19-9-16-46-41(54)15-17-47-44(57)40-22-29-20-30(13-14-39(29)62-40)50-43(56)36-23-31(26-51(36)2)49-42(55)12-8-18-60-38-25-35-33(24-37(38)59-4)45(58)53-32(27-52(35)3)21-28-10-6-7-11-34(28)53;1-5-47-61-19-9-16-45-39(54)15-17-46-42(56)37-22-28-20-29(13-14-34(28)62-37)48-43(57)41-50-38(26-52(41)3)49-40(55)12-8-18-60-36-24-33-31(23-35(36)59-4)44(58)53-30(25-51(33)2)21-27-10-6-7-11-32(27)53;;;;/h6-7,10-11,13-14,21,23-28,33H,5,8-9,12,15-20,22H2,1-4H3,(H,47,54)(H,48,57)(H,49,55)(H,50,56);6-7,10-11,13-14,21,23-27,31H,5,8-9,12,15-20,22H2,1-4H3,(H,46,54)(H,47,56)(H,48,57)(H,49,55);5-7,10-11,13-14,20,22-27,32H,8-9,12,15-19,21H2,1-4H3,(H,46,54)(H,47,57)(H,49,55)(H,50,56);5-7,10-11,13-14,20,22-26,30H,8-9,12,15-19,21H2,1-4H3,(H,45,54)(H,46,56)(H,48,57)(H,49,55);;;;/q4*-1;;;;/t33-;31-;32-;30-;;;;/m0000..../s1
InChIKeyQGQIYUVWYNSCNW-DAOUBAFHSA-N
XLogP23.17
TPSA767.06 Ų
H-Bond Donors16
H-Bond Acceptors48
Rotatable Bonds74
Heavy Atoms252
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003775.53
LogP ≤ 523.17
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzofuran-5-yl]-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-[2-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzofuran-5-yl]imidazole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide;tetrakis(yttrium) with MolForge

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Launch Full Analysis

Related Compounds

4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-[2-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide
CID 162288451
(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
methyl 5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 142617252
4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide
CID 122502747
methyl 3-[[5-[[4-[4-[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate
CID 142617340
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-dimethylpentanoyl)-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-dimethylpentanoyl)-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-dimethylpropylcarbamoyl)-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-dimethylpropylcarbamoyl)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-dimethylpropyl)-1-methylpyrrole-2-carboxamide;pentakis(yttrium)
CID 162294228
4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-[5-[[5-[5-(tert-butylamino)indole-1-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 170261739
methyl 5-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 126639937
N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide
CID 153489245
4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[4-[[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]phenyl]imidazole-2-carboxamide
CID 155566255
4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;oxo(disulfonyl)-λ6-sulfane;sodiosodium;sulfur trioxide
CID 159637630
S-[3-[[4-[[4-[[4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]propyl] ethanethioate
CID 59440158

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-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzofuran-5-yl]-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-[2-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzofuran-5-yl]imidazole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide;tetrakis(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-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzofuran-5-yl]-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-[2-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzofuran-5-yl]imidazole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide;tetrakis(yttrium) (CID 162288460) 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-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzofuran-5-yl]-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-[2-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzofuran-5-yl]imidazole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide;tetrakis(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-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzofuran-5-yl]-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-[2-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzofuran-5-yl]imidazole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide;tetrakis(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-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzofuran-5-yl]-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-[2-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzofuran-5-yl]imidazole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide;tetrakis(yttrium) is CC=NOCCCNC(=O)CCNC(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4[CH-]N5C)cn3C)ccc2s1.CC=NOCCCNC(=O)CCNC(=O)c1cc2cc(NC(=O)c3nc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4[CH-]N5C)cn3C)ccc2o1.CCCOCCCNC(=O)CCNC(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4[CH-]N5C)cn3C)ccc2s1.CCCOCCCNC(=O)CCNC(=O)c1cc2cc(NC(=O)c3nc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4[CH-]N5C)cn3C)ccc2o1.[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-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzofuran-5-yl]-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-[2-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzofuran-5-yl]imidazole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide;tetrakis(yttrium)?
The InChIKey is QGQIYUVWYNSCNW-DAOUBAFHSA-N. The full InChI is InChI=1S/C46H52N7O8S.C45H51N8O9.C45H49N8O8S.C44H48N9O9.4Y/c1-5-18-60-19-9-16-47-42(54)15-17-48-45(57)41-23-30-21-31(13-14-40(30)62-41)50-44(56)37-24-32(27-51(37)2)49-43(55)12-8-20-61-39-26-36-34(25-38(39)59-4)46(58)53-33(28-52(36)3)22-29-10-6-7-11-35(29)53;1-5-18-60-19-9-16-46-40(54)15-17-47-43(56)38-23-29-21-30(13-14-35(29)62-38)48-44(57)42-50-39(27-52(42)3)49-41(55)12-8-20-61-37-25-34-32(24-36(37)59-4)45(58)53-31(26-51(34)2)22-28-10-6-7-11-33(28)53;1-5-48-61-19-9-16-46-41(54)15-17-47-44(57)40-22-29-20-30(13-14-39(29)62-40)50-43(56)36-23-31(26-51(36)2)49-42(55)12-8-18-60-38-25-35-33(24-37(38)59-4)45(58)53-32(27-52(35)3)21-28-10-6-7-11-34(28)53;1-5-47-61-19-9-16-45-39(54)15-17-46-42(56)37-22-28-20-29(13-14-34(28)62-37)48-43(57)41-50-38(26-52(41)3)49-40(55)12-8-18-60-36-24-33-31(23-35(36)59-4)44(58)53-30(25-51(33)2)21-27-10-6-7-11-32(27)53;;;;/h6-7,10-11,13-14,21,23-28,33H,5,8-9,12,15-20,22H2,1-4H3,(H,47,54)(H,48,57)(H,49,55)(H,50,56);6-7,10-11,13-14,21,23-27,31H,5,8-9,12,15-20,22H2,1-4H3,(H,46,54)(H,47,56)(H,48,57)(H,49,55);5-7,10-11,13-14,20,22-27,32H,8-9,12,15-19,21H2,1-4H3,(H,46,54)(H,47,57)(H,49,55)(H,50,56);5-7,10-11,13-14,20,22-26,30H,8-9,12,15-19,21H2,1-4H3,(H,45,54)(H,46,56)(H,48,57)(H,49,55);;;;/q4*-1;;;;/t33-;31-;32-;30-;;;;/m0000..../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-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzofuran-5-yl]-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-[2-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzofuran-5-yl]imidazole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide;tetrakis(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-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzofuran-5-yl]-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-[2-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzofuran-5-yl]imidazole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide;tetrakis(yttrium) has a molecular weight of 3775.53 g/mol, XLogP of 23.17, 74 rotatable bonds, 16 hydrogen bond donors, and 48 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-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzofuran-5-yl]-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-[2-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzofuran-5-yl]imidazole-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]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide;tetrakis(yttrium) is sourced from PubChem (CID 162288460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).