(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-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;(2R,5S)-N-[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]phenyl]-2-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;hexakis(yttrium)

C252H278N24O42S4Y6-6 — CID 162291488

IUPAC(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-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;(2R,5S)-N-[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]phenyl]-2-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;hexakis(yttrium)
SMILESCCCOCCOCCN(CCCC(=O)CCCN1C(=O)CC(SC)C1=O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1.CCCOCCOCCN(CCCC(=O)CCCN1C(=O)CC(SC)C1=O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3CC4)cc(NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCC(=O)CCCN3C(=O)CC(SC)C3=O)c1)N(C)[CH-][C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3[CH-]N4C)cc(NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCC(=O)CCCN3C(=O)CC(SC)C3=O)c1)N(C)[CH-][C@@H]1Cc3ccccc3N1C2=O.[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C63H67N7O11S.C63H67N6O11S.C63H72N6O10S.C63H72N5O10S.6Y/c1-36-21-47-51(66(4)32-44-26-41-13-8-10-16-49(41)69(44)61(47)76)29-54(36)80-34-39-23-40(35-81-56-30-52-48(28-55(56)79-6)62(77)70-45(33-67(52)5)27-42-14-9-11-17-50(42)70)25-43(24-39)65-60(75)37(2)22-53(72)38(3)64-58(73)19-18-46(71)15-12-20-68-59(74)31-57(82-7)63(68)78;1-36-22-48-41(17-18-45-27-42-12-7-9-15-50(42)68(45)61(48)75)29-54(36)79-34-39-24-40(35-80-56-31-52-49(30-55(56)78-5)62(76)69-46(33-66(52)4)28-43-13-8-10-16-51(43)69)26-44(25-39)65-60(74)37(2)23-53(71)38(3)64-58(72)20-19-47(70)14-11-21-67-59(73)32-57(81-6)63(67)77;1-7-23-76-25-26-77-24-22-66(20-12-16-49(70)17-13-21-67-60(71)36-59(80-6)63(67)74)46-29-42(39-78-56-34-54-50(27-41(56)2)61(72)68-47(37-64(54)3)31-44-14-8-10-18-52(44)68)28-43(30-46)40-79-58-35-55-51(33-57(58)75-5)62(73)69-48(38-65(55)4)32-45-15-9-11-19-53(45)69;1-6-24-75-26-27-76-25-23-65(21-11-15-50(69)16-12-22-66-60(70)37-59(79-5)63(66)73)48-30-42(39-77-56-34-44-19-20-47-32-45-13-7-9-17-53(45)67(47)61(71)51(44)28-41(56)2)29-43(31-48)40-78-58-36-55-52(35-57(58)74-4)62(72)68-49(38-64(55)3)33-46-14-8-10-18-54(46)68;;;;;;/h8-11,13-14,16-17,21,23-25,28-30,32-33,37-38,44-45,57H,12,15,18-20,22,26-27,31,34-35H2,1-7H3,(H,64,73)(H,65,75);7-10,12-13,15-16,22,24-26,29-31,33,37-38,45-46,57H,11,14,17-21,23,27-28,32,34-35H2,1-6H3,(H,64,72)(H,65,74);8-11,14-15,18-19,27-30,33-35,37-38,47-48,59H,7,12-13,16-17,20-26,31-32,36,39-40H2,1-6H3;7-10,13-14,17-18,28-31,34-36,38,47,49,59H,6,11-12,15-16,19-27,32-33,37,39-40H2,1-5H3;;;;;;/q-2;-1;-2;-1;;;;;;/t37-,38+,44+,45+,57?;37-,38+,45-,46+,57?;47-,48-,59?;47-,49+,59?;;;;;;/m1101....../s1
InChIKeyUPCQFGGPEMCVDR-XGLPWUBZSA-N
MW4976.83 g/mol
LogP35.82
Rot. Bonds92

About (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-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;(2R,5S)-N-[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]phenyl]-2-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;hexakis(yttrium)

(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-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;(2R,5S)-N-[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]phenyl]-2-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;hexakis(yttrium) (PubChem CID 162291488) has the molecular formula C252H278N24O42S4Y6-6 and a molecular weight of 4976.83 g/mol. Its IUPAC name is (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-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;(2R,5S)-N-[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]phenyl]-2-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;hexakis(yttrium).

Molecular Properties

Compound Name(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-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;(2R,5S)-N-[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]phenyl]-2-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;hexakis(yttrium)
PubChem CID162291488
Molecular FormulaC252H278N24O42S4Y6-6
Molecular Weight4976.83 g/mol
Exact Mass4973.36
IUPAC Name(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-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;(2R,5S)-N-[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]phenyl]-2-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;hexakis(yttrium)
SMILESCCCOCCOCCN(CCCC(=O)CCCN1C(=O)CC(SC)C1=O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1.CCCOCCOCCN(CCCC(=O)CCCN1C(=O)CC(SC)C1=O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3CC4)cc(NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCC(=O)CCCN3C(=O)CC(SC)C3=O)c1)N(C)[CH-][C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3[CH-]N4C)cc(NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCC(=O)CCCN3C(=O)CC(SC)C3=O)c1)N(C)[CH-][C@@H]1Cc3ccccc3N1C2=O.[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C63H67N7O11S.C63H67N6O11S.C63H72N6O10S.C63H72N5O10S.6Y/c1-36-21-47-51(66(4)32-44-26-41-13-8-10-16-49(41)69(44)61(47)76)29-54(36)80-34-39-23-40(35-81-56-30-52-48(28-55(56)79-6)62(77)70-45(33-67(52)5)27-42-14-9-11-17-50(42)70)25-43(24-39)65-60(75)37(2)22-53(72)38(3)64-58(73)19-18-46(71)15-12-20-68-59(74)31-57(82-7)63(68)78;1-36-22-48-41(17-18-45-27-42-12-7-9-15-50(42)68(45)61(48)75)29-54(36)79-34-39-24-40(35-80-56-31-52-49(30-55(56)78-5)62(76)69-46(33-66(52)4)28-43-13-8-10-16-51(43)69)26-44(25-39)65-60(74)37(2)23-53(71)38(3)64-58(72)20-19-47(70)14-11-21-67-59(73)32-57(81-6)63(67)77;1-7-23-76-25-26-77-24-22-66(20-12-16-49(70)17-13-21-67-60(71)36-59(80-6)63(67)74)46-29-42(39-78-56-34-54-50(27-41(56)2)61(72)68-47(37-64(54)3)31-44-14-8-10-18-52(44)68)28-43(30-46)40-79-58-35-55-51(33-57(58)75-5)62(73)69-48(38-65(55)4)32-45-15-9-11-19-53(45)69;1-6-24-75-26-27-76-25-23-65(21-11-15-50(69)16-12-22-66-60(70)37-59(79-5)63(66)73)48-30-42(39-77-56-34-44-19-20-47-32-45-13-7-9-17-53(45)67(47)61(71)51(44)28-41(56)2)29-43(31-48)40-78-58-36-55-52(35-57(58)74-4)62(72)68-49(38-64(55)3)33-46-14-8-10-18-54(46)68;;;;;;/h8-11,13-14,16-17,21,23-25,28-30,32-33,37-38,44-45,57H,12,15,18-20,22,26-27,31,34-35H2,1-7H3,(H,64,73)(H,65,75);7-10,12-13,15-16,22,24-26,29-31,33,37-38,45-46,57H,11,14,17-21,23,27-28,32,34-35H2,1-6H3,(H,64,72)(H,65,74);8-11,14-15,18-19,27-30,33-35,37-38,47-48,59H,7,12-13,16-17,20-26,31-32,36,39-40H2,1-6H3;7-10,13-14,17-18,28-31,34-36,38,47,49,59H,6,11-12,15-16,19-27,32-33,37,39-40H2,1-5H3;;;;;;/q-2;-1;-2;-1;;;;;;/t37-,38+,44+,45+,57?;37-,38+,45-,46+,57?;47-,48-,59?;47-,49+,59?;;;;;;/m1101....../s1
InChIKeyUPCQFGGPEMCVDR-XGLPWUBZSA-N
XLogP35.82
TPSA704.42 Ų
H-Bond Donors4
H-Bond Acceptors54
Rotatable Bonds92
Heavy Atoms328
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004976.83
LogP ≤ 535.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1054

Analyze (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-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;(2R,5S)-N-[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]phenyl]-2-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;hexakis(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

(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptyl]-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonic acid;1-[7-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;1-[7-[3-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-5-[(8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;9-[[3-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptyl]-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonic acid;tetrakis(sulfur trioxide)
CID 158555037
(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-[[9-(ethylideneamino)-4-oxononyl]-[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-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylideneamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(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-11-ium-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;heptakis(yttrium)
CID 162288301
(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
1-[7-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione
CID 162291479
N-[(2S,5R)-6-[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]-5-methyl-3,6-dioxohexan-2-yl]-11-(ethylamino)-6-oxoundecanamide;N-[(2S,5R)-6-[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]-5-methyl-3,6-dioxohexan-2-yl]-11-(ethylideneamino)-6-oxoundecanamide;N-[(2S,5R)-6-[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]-5-methyl-3,6-dioxohexan-2-yl]-11-(ethylamino)-6-oxoundecanamide;N-[(2S,5R)-6-[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]-5-methyl-3,6-dioxohexan-2-yl]-11-(ethylideneamino)-6-oxoundecanamide;hexakis(yttrium)
CID 162288290
(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;sulfane;tungsten;hexakis(yttrium)
CID 162288228
N-[(2S,5R)-6-[3-[[(12aR)-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-6-oxononanamide;yttrium
CID 165018994
(2,5-dioxopyrrolidin-1-yl) 4-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoate
CID 159405372
(12aR)-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-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-6-one;4-[1-[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]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanyl-N-methylbutanamide;bis(yttrium)
CID 159804161
4-[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid
CID 161110588
N-[(2S,5S)-6-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-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]-5-methyl-3,6-dioxohexan-2-yl]-6-oxooctanamide
CID 161213551
[(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(5-methyl-4-oxohexyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid
CID 161355429

Frequently Asked Questions

What is the IUPAC name of (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-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;(2R,5S)-N-[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]phenyl]-2-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;hexakis(yttrium)?
The IUPAC name of (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-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;(2R,5S)-N-[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]phenyl]-2-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;hexakis(yttrium) (CID 162291488) is (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-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;(2R,5S)-N-[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]phenyl]-2-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;hexakis(yttrium).
What is the SMILES notation for (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-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;(2R,5S)-N-[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]phenyl]-2-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;hexakis(yttrium)?
The canonical SMILES for (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-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;(2R,5S)-N-[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]phenyl]-2-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;hexakis(yttrium) is CCCOCCOCCN(CCCC(=O)CCCN1C(=O)CC(SC)C1=O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1.CCCOCCOCCN(CCCC(=O)CCCN1C(=O)CC(SC)C1=O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3CC4)cc(NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCC(=O)CCCN3C(=O)CC(SC)C3=O)c1)N(C)[CH-][C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3[CH-]N4C)cc(NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCC(=O)CCCN3C(=O)CC(SC)C3=O)c1)N(C)[CH-][C@@H]1Cc3ccccc3N1C2=O.[Y].[Y].[Y].[Y].[Y].[Y].
What is the InChIKey of (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-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;(2R,5S)-N-[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]phenyl]-2-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;hexakis(yttrium)?
The InChIKey is UPCQFGGPEMCVDR-XGLPWUBZSA-N. The full InChI is InChI=1S/C63H67N7O11S.C63H67N6O11S.C63H72N6O10S.C63H72N5O10S.6Y/c1-36-21-47-51(66(4)32-44-26-41-13-8-10-16-49(41)69(44)61(47)76)29-54(36)80-34-39-23-40(35-81-56-30-52-48(28-55(56)79-6)62(77)70-45(33-67(52)5)27-42-14-9-11-17-50(42)70)25-43(24-39)65-60(75)37(2)22-53(72)38(3)64-58(73)19-18-46(71)15-12-20-68-59(74)31-57(82-7)63(68)78;1-36-22-48-41(17-18-45-27-42-12-7-9-15-50(42)68(45)61(48)75)29-54(36)79-34-39-24-40(35-80-56-31-52-49(30-55(56)78-5)62(76)69-46(33-66(52)4)28-43-13-8-10-16-51(43)69)26-44(25-39)65-60(74)37(2)23-53(71)38(3)64-58(72)20-19-47(70)14-11-21-67-59(73)32-57(81-6)63(67)77;1-7-23-76-25-26-77-24-22-66(20-12-16-49(70)17-13-21-67-60(71)36-59(80-6)63(67)74)46-29-42(39-78-56-34-54-50(27-41(56)2)61(72)68-47(37-64(54)3)31-44-14-8-10-18-52(44)68)28-43(30-46)40-79-58-35-55-51(33-57(58)75-5)62(73)69-48(38-65(55)4)32-45-15-9-11-19-53(45)69;1-6-24-75-26-27-76-25-23-65(21-11-15-50(69)16-12-22-66-60(70)37-59(79-5)63(66)73)48-30-42(39-77-56-34-44-19-20-47-32-45-13-7-9-17-53(45)67(47)61(71)51(44)28-41(56)2)29-43(31-48)40-78-58-36-55-52(35-57(58)74-4)62(72)68-49(38-64(55)3)33-46-14-8-10-18-54(46)68;;;;;;/h8-11,13-14,16-17,21,23-25,28-30,32-33,37-38,44-45,57H,12,15,18-20,22,26-27,31,34-35H2,1-7H3,(H,64,73)(H,65,75);7-10,12-13,15-16,22,24-26,29-31,33,37-38,45-46,57H,11,14,17-21,23,27-28,32,34-35H2,1-6H3,(H,64,72)(H,65,74);8-11,14-15,18-19,27-30,33-35,37-38,47-48,59H,7,12-13,16-17,20-26,31-32,36,39-40H2,1-6H3;7-10,13-14,17-18,28-31,34-36,38,47,49,59H,6,11-12,15-16,19-27,32-33,37,39-40H2,1-5H3;;;;;;/q-2;-1;-2;-1;;;;;;/t37-,38+,44+,45+,57?;37-,38+,45-,46+,57?;47-,48-,59?;47-,49+,59?;;;;;;/m1101....../s1.
What are the key properties of (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-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;(2R,5S)-N-[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]phenyl]-2-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;hexakis(yttrium)?
(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-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;(2R,5S)-N-[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]phenyl]-2-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;hexakis(yttrium) has a molecular weight of 4976.83 g/mol, XLogP of 35.82, 92 rotatable bonds, 4 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for (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-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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]-N-[2-(2-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;(2R,5S)-N-[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]phenyl]-2-methyl-5-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanoyl]amino]-4-oxohexanamide;1-[7-[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-propoxyethoxy)ethyl]anilino]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione;hexakis(yttrium) is sourced from PubChem (CID 162291488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).