N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;tris(yttrium)

C106H113N8O12S2Y3-3 — CID 162294095

IUPACN-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;tris(yttrium)
SMILESCOc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3[CH-]C4)cc(NC(=O)CCC(C)(C)SC(C)C)c1)CC[C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3[CH-]N4C)cc(NC(=O)CCC(C)(C)SC(C)C)c1)N(C)[CH-][C@@H]1Cc3ccccc3N1C2=O.[Y].[Y].[Y]
InChIInChI=1S/C53H57N5O6S.C53H56N3O6S.3Y/c1-32(2)65-53(4,5)18-17-50(59)54-38-21-34(30-63-47-26-45-41(19-33(47)3)51(60)57-39(28-55(45)6)23-36-13-9-11-15-43(36)57)20-35(22-38)31-64-49-27-46-42(25-48(49)62-8)52(61)58-40(29-56(46)7)24-37-14-10-12-16-44(37)58;1-32(2)63-53(4,5)20-19-50(57)54-40-23-34(30-61-47-27-36-15-17-41-25-38-11-7-9-13-45(38)55(41)51(58)43(36)21-33(47)3)22-35(24-40)31-62-49-28-37-16-18-42-26-39-12-8-10-14-46(39)56(42)52(59)44(37)29-48(49)60-6;;;/h9-16,19-22,25-29,32,39-40H,17-18,23-24,30-31H2,1-8H3,(H,54,59);7-14,17,21-24,27-29,32,41-42H,15-16,18-20,25-26,30-31H2,1-6H3,(H,54,57);;;/q-2;-1;;;/t39-,40-;41-,42-;;;/m01.../s1
InChIKeyIUFKIOBPUJDJLG-GXDSEVEESA-N
MW2021.97 g/mol
LogP20.81
Rot. Bonds26

About N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;tris(yttrium)

N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;tris(yttrium) (PubChem CID 162294095) has the molecular formula C106H113N8O12S2Y3-3 and a molecular weight of 2021.97 g/mol. Its IUPAC name is N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;tris(yttrium).

Molecular Properties

Compound NameN-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;tris(yttrium)
PubChem CID162294095
Molecular FormulaC106H113N8O12S2Y3-3
Molecular Weight2021.97 g/mol
Exact Mass2020.51
IUPAC NameN-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;tris(yttrium)
SMILESCOc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3[CH-]C4)cc(NC(=O)CCC(C)(C)SC(C)C)c1)CC[C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3[CH-]N4C)cc(NC(=O)CCC(C)(C)SC(C)C)c1)N(C)[CH-][C@@H]1Cc3ccccc3N1C2=O.[Y].[Y].[Y]
InChIInChI=1S/C53H57N5O6S.C53H56N3O6S.3Y/c1-32(2)65-53(4,5)18-17-50(59)54-38-21-34(30-63-47-26-45-41(19-33(47)3)51(60)57-39(28-55(45)6)23-36-13-9-11-15-43(36)57)20-35(22-38)31-64-49-27-46-42(25-48(49)62-8)52(61)58-40(29-56(46)7)24-37-14-10-12-16-44(37)58;1-32(2)63-53(4,5)20-19-50(57)54-40-23-34(30-61-47-27-36-15-17-41-25-38-11-7-9-13-45(38)55(41)51(58)43(36)21-33(47)3)22-35(24-40)31-62-49-28-37-16-18-42-26-39-12-8-10-14-46(39)56(42)52(59)44(37)29-48(49)60-6;;;/h9-16,19-22,25-29,32,39-40H,17-18,23-24,30-31H2,1-8H3,(H,54,59);7-14,17,21-24,27-29,32,41-42H,15-16,18-20,25-26,30-31H2,1-6H3,(H,54,57);;;/q-2;-1;;;/t39-,40-;41-,42-;;;/m01.../s1
InChIKeyIUFKIOBPUJDJLG-GXDSEVEESA-N
XLogP20.81
TPSA201.30 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002021.97
LogP ≤ 520.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;tris(yttrium) with MolForge

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

Launch Full Analysis

Related Compounds

N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide
CID 157356359
N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;methane;N-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide
CID 162076950
N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-4-[[3-(2-ethylidenehydrazinyl)-3-oxopropyl]disulfanyl]-4-methylpentanamide;N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-[[3-oxo-3-(propylamino)propyl]disulfanyl]pentanamide;N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-[[3-(2-ethylidenehydrazinyl)-3-oxopropyl]disulfanyl]-4-methylpentanamide;N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-[[3-oxo-3-(propylamino)propyl]disulfanyl]pentanamide;sulfane;hexakis(yttrium)
CID 162288352
N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-4-[[8-(ethylaminooxy)-4-oxooctyl]disulfanyl]-4-methylpentanamide;N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-4-[[8-(ethylideneamino)oxy-4-oxooctyl]disulfanyl]-4-methylpentanamide;N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-[[8-(ethylaminooxy)-4-oxooctyl]disulfanyl]-4-methylpentanamide;N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-[[8-(ethylideneamino)oxy-4-oxooctyl]disulfanyl]-4-methylpentanamide;methane;hexakis(yttrium)
CID 162269485
N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-4-[[8-(ethylaminooxy)-4-oxooctyl]disulfanyl]-4-methylpentanamide;N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-4-[[8-(ethylideneamino)oxy-4-oxooctyl]disulfanyl]-4-methylpentanamide;N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-[[8-(ethylaminooxy)-4-oxooctyl]disulfanyl]-4-methylpentanamide;N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-[[8-(ethylideneamino)oxy-4-oxooctyl]disulfanyl]-4-methylpentanamide;sulfane;tungsten;hexakis(yttrium)
CID 162288434
N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]pentanamide
CID 157449377
N-[3-[[(12aR)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-4-[[9-(ethylideneamino)-4-oxononyl]disulfanyl]-4-methylpentanamide;N-[3-[[(12aR)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-[[9-(ethylideneamino)-4-oxononyl]disulfanyl]-4-methylpentanamide;methyl 1-[[5-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;nonakis(yttrium)
CID 162288266
N-[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]-7,7-dimethyl-4-oxooctanamide
CID 158474204
(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;bis(yttrium)
CID 162288636
N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-[[5-(ethylideneamino)-3-methylsulfonyl-4-oxopentyl]disulfanyl]-4-methylpentanamide
CID 162288189
methyl 1-[[5-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-8-(ethylaminooxy)-4-oxooctane-3-sulfonate
CID 162269472
(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-5-[[7-(ethylideneamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-[[7-(ethylideneamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;methane;hexakis(yttrium)
CID 162269445

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;tris(yttrium)?
The IUPAC name of N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;tris(yttrium) (CID 162294095) is N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;tris(yttrium).
What is the SMILES notation for N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;tris(yttrium)?
The canonical SMILES for N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;tris(yttrium) is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3[CH-]C4)cc(NC(=O)CCC(C)(C)SC(C)C)c1)CC[C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3[CH-]N4C)cc(NC(=O)CCC(C)(C)SC(C)C)c1)N(C)[CH-][C@@H]1Cc3ccccc3N1C2=O.[Y].[Y].[Y].
What is the InChIKey of N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;tris(yttrium)?
The InChIKey is IUFKIOBPUJDJLG-GXDSEVEESA-N. The full InChI is InChI=1S/C53H57N5O6S.C53H56N3O6S.3Y/c1-32(2)65-53(4,5)18-17-50(59)54-38-21-34(30-63-47-26-45-41(19-33(47)3)51(60)57-39(28-55(45)6)23-36-13-9-11-15-43(36)57)20-35(22-38)31-64-49-27-46-42(25-48(49)62-8)52(61)58-40(29-56(46)7)24-37-14-10-12-16-44(37)58;1-32(2)63-53(4,5)20-19-50(57)54-40-23-34(30-61-47-27-36-15-17-41-25-38-11-7-9-13-45(38)55(41)51(58)43(36)21-33(47)3)22-35(24-40)31-62-49-28-37-16-18-42-26-39-12-8-10-14-46(39)56(42)52(59)44(37)29-48(49)60-6;;;/h9-16,19-22,25-29,32,39-40H,17-18,23-24,30-31H2,1-8H3,(H,54,59);7-14,17,21-24,27-29,32,41-42H,15-16,18-20,25-26,30-31H2,1-6H3,(H,54,57);;;/q-2;-1;;;/t39-,40-;41-,42-;;;/m01.../s1.
What are the key properties of N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;tris(yttrium)?
N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;tris(yttrium) has a molecular weight of 2021.97 g/mol, XLogP of 20.81, 26 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]phenyl]-4-methyl-4-propan-2-ylsulfanylpentanamide;tris(yttrium) is sourced from PubChem (CID 162294095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).