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)

C222H250N24O28S12Y6-6 — CID 162288352

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-[[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)
SMILESCC=NNC(=O)CCSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.CC=NNC(=O)CCSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1.CCCNC(=O)CCSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.CCCNC(=O)CCSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1.S.S.S.S.[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C56H62N6O7S2.C56H62N5O7S2.C55H59N7O7S2.C55H59N6O7S2.4H2S.6Y/c1-8-20-57-52(63)18-21-70-71-56(3,4)19-17-53(64)58-40-24-36(33-68-49-29-47-43(22-35(49)2)54(65)61-41(31-59(47)5)26-38-13-9-11-15-45(38)61)23-37(25-40)34-69-51-30-48-44(28-50(51)67-7)55(66)62-42(32-60(48)6)27-39-14-10-12-16-46(39)62;1-7-21-57-52(62)19-22-69-70-56(3,4)20-18-53(63)58-41-25-36(33-67-49-31-48-45(23-35(49)2)55(65)61-43(32-59(48)5)28-40-13-9-11-15-47(40)61)24-37(26-41)34-68-51-29-38-16-17-42-27-39-12-8-10-14-46(39)60(42)54(64)44(38)30-50(51)66-6;1-8-56-58-52(64)18-20-70-71-55(3,4)19-17-51(63)57-39-23-35(32-68-48-28-46-42(21-34(48)2)53(65)61-40(30-59(46)5)25-37-13-9-11-15-44(37)61)22-36(24-39)33-69-50-29-47-43(27-49(50)67-7)54(66)62-41(31-60(47)6)26-38-14-10-12-16-45(38)62;1-7-56-58-52(63)19-21-69-70-55(3,4)20-18-51(62)57-40-24-35(32-67-48-30-47-44(22-34(48)2)54(65)61-42(31-59(47)5)27-39-13-9-11-15-46(39)61)23-36(25-40)33-68-50-28-37-16-17-41-26-38-12-8-10-14-45(38)60(41)53(64)43(37)29-49(50)66-6;;;;;;;;;;/h9-16,22-25,28-32,41-42H,8,17-21,26-27,33-34H2,1-7H3,(H,57,63)(H,58,64);8-15,23-26,29-32,42-43H,7,16-22,27-28,33-34H2,1-6H3,(H,57,62)(H,58,63);8-16,21-24,27-31,40-41H,17-20,25-26,32-33H2,1-7H3,(H,57,63)(H,58,64);7-15,22-25,28-31,41-42H,16-21,26-27,32-33H2,1-6H3,(H,57,62)(H,58,63);4*1H2;;;;;;/q-2;-1;-2;-1;;;;;;;;;;/t41-,42-;42-,43+;40-,41-;41-,42+;;;;;;;;;;/m0101........../s1
InChIKeyNCPVJLJJCRAJRF-HULSOWIOSA-N
MW4620.82 g/mol
LogP41.59
Rot. Bonds70

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-[[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)

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) (PubChem CID 162288352) has the molecular formula C222H250N24O28S12Y6-6 and a molecular weight of 4620.82 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-[[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).

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-[[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)
PubChem CID162288352
Molecular FormulaC222H250N24O28S12Y6-6
Molecular Weight4620.82 g/mol
Exact Mass4616.99
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-[[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)
SMILESCC=NNC(=O)CCSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.CC=NNC(=O)CCSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1.CCCNC(=O)CCSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.CCCNC(=O)CCSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1.S.S.S.S.[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C56H62N6O7S2.C56H62N5O7S2.C55H59N7O7S2.C55H59N6O7S2.4H2S.6Y/c1-8-20-57-52(63)18-21-70-71-56(3,4)19-17-53(64)58-40-24-36(33-68-49-29-47-43(22-35(49)2)54(65)61-41(31-59(47)5)26-38-13-9-11-15-45(38)61)23-37(25-40)34-69-51-30-48-44(28-50(51)67-7)55(66)62-42(32-60(48)6)27-39-14-10-12-16-46(39)62;1-7-21-57-52(62)19-22-69-70-56(3,4)20-18-53(63)58-41-25-36(33-67-49-31-48-45(23-35(49)2)55(65)61-43(32-59(48)5)28-40-13-9-11-15-47(40)61)24-37(26-41)34-68-51-29-38-16-17-42-27-39-12-8-10-14-46(39)60(42)54(64)44(38)30-50(51)66-6;1-8-56-58-52(64)18-20-70-71-55(3,4)19-17-51(63)57-39-23-35(32-68-48-28-46-42(21-34(48)2)53(65)61-40(30-59(46)5)25-37-13-9-11-15-44(37)61)22-36(24-39)33-69-50-29-47-43(27-49(50)67-7)54(66)62-41(31-60(47)6)26-38-14-10-12-16-45(38)62;1-7-56-58-52(63)19-21-69-70-55(3,4)20-18-51(62)57-40-24-35(32-67-48-30-47-44(22-34(48)2)54(65)61-42(31-59(47)5)27-39-13-9-11-15-46(39)61)23-36(25-40)33-68-50-28-37-16-17-41-26-38-12-8-10-14-45(38)60(41)53(64)43(37)29-49(50)66-6;;;;;;;;;;/h9-16,22-25,28-32,41-42H,8,17-21,26-27,33-34H2,1-7H3,(H,57,63)(H,58,64);8-15,23-26,29-32,42-43H,7,16-22,27-28,33-34H2,1-6H3,(H,57,62)(H,58,63);8-16,21-24,27-31,40-41H,17-20,25-26,32-33H2,1-7H3,(H,57,63)(H,58,64);7-15,22-25,28-31,41-42H,16-21,26-27,32-33H2,1-6H3,(H,57,62)(H,58,63);4*1H2;;;;;;/q-2;-1;-2;-1;;;;;;;;;;/t41-,42-;42-,43+;40-,41-;41-,42+;;;;;;;;;;/m0101........../s1
InChIKeyNCPVJLJJCRAJRF-HULSOWIOSA-N
XLogP41.59
TPSA550.20 Ų
H-Bond Donors8
H-Bond Acceptors44
Rotatable Bonds70
Heavy Atoms292
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004620.82
LogP ≤ 541.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1044

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-[[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) with MolForge

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Related Compounds

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-[[(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-[[(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-[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
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
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[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-(4-oxohexyldisulfanyl)pentanamide
CID 160832398
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
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
methyl 4-[[8-[[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]amino]-2-methyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate
CID 157269401
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
methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-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[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3-[[(12aS)-8-methoxy-11-methyl-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[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-9-(ethylideneamino)-4-oxononane-3-sulfonate;methyl 1-[[5-[3,5-bis[[(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-[3,5-bis[[(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;sulfane;hexakis(yttrium)
CID 162288281
(12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[2-[3-(ethylideneamino)oxypropyldisulfanyl]-2-methylpropyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;methyl 2-[[[1-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;sulfane;tungsten;hexakis(yttrium)
CID 162288404

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-[[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)?
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-[[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) 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-[[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).
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-[[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)?
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-[[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) is CC=NNC(=O)CCSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.CC=NNC(=O)CCSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1.CCCNC(=O)CCSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.CCCNC(=O)CCSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1.S.S.S.S.[Y].[Y].[Y].[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-[[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)?
The InChIKey is NCPVJLJJCRAJRF-HULSOWIOSA-N. The full InChI is InChI=1S/C56H62N6O7S2.C56H62N5O7S2.C55H59N7O7S2.C55H59N6O7S2.4H2S.6Y/c1-8-20-57-52(63)18-21-70-71-56(3,4)19-17-53(64)58-40-24-36(33-68-49-29-47-43(22-35(49)2)54(65)61-41(31-59(47)5)26-38-13-9-11-15-45(38)61)23-37(25-40)34-69-51-30-48-44(28-50(51)67-7)55(66)62-42(32-60(48)6)27-39-14-10-12-16-46(39)62;1-7-21-57-52(62)19-22-69-70-56(3,4)20-18-53(63)58-41-25-36(33-67-49-31-48-45(23-35(49)2)55(65)61-43(32-59(48)5)28-40-13-9-11-15-47(40)61)24-37(26-41)34-68-51-29-38-16-17-42-27-39-12-8-10-14-46(39)60(42)54(64)44(38)30-50(51)66-6;1-8-56-58-52(64)18-20-70-71-55(3,4)19-17-51(63)57-39-23-35(32-68-48-28-46-42(21-34(48)2)53(65)61-40(30-59(46)5)25-37-13-9-11-15-44(37)61)22-36(24-39)33-69-50-29-47-43(27-49(50)67-7)54(66)62-41(31-60(47)6)26-38-14-10-12-16-45(38)62;1-7-56-58-52(63)19-21-69-70-55(3,4)20-18-51(62)57-40-24-35(32-67-48-30-47-44(22-34(48)2)54(65)61-42(31-59(47)5)27-39-13-9-11-15-46(39)61)23-36(25-40)33-68-50-28-37-16-17-41-26-38-12-8-10-14-45(38)60(41)53(64)43(37)29-49(50)66-6;;;;;;;;;;/h9-16,22-25,28-32,41-42H,8,17-21,26-27,33-34H2,1-7H3,(H,57,63)(H,58,64);8-15,23-26,29-32,42-43H,7,16-22,27-28,33-34H2,1-6H3,(H,57,62)(H,58,63);8-16,21-24,27-31,40-41H,17-20,25-26,32-33H2,1-7H3,(H,57,63)(H,58,64);7-15,22-25,28-31,41-42H,16-21,26-27,32-33H2,1-6H3,(H,57,62)(H,58,63);4*1H2;;;;;;/q-2;-1;-2;-1;;;;;;;;;;/t41-,42-;42-,43+;40-,41-;41-,42+;;;;;;;;;;/m0101........../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-[[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)?
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) has a molecular weight of 4620.82 g/mol, XLogP of 41.59, 70 rotatable bonds, 8 hydrogen bond donors, and 44 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-[[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) is sourced from PubChem (CID 162288352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).