(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)

C240H272N26O36S4W4Y6-6 — CID 162288228

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]-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)
SMILESC/C=N/CC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.C/C=N/CC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1.CCNCC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.CCNCC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=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.[W].[W].[W].[W].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C60H67N7O9.C60H65N7O9.C60H67N6O9.C60H65N6O9.4H2S.4W.6Y/c2*1-8-61-31-46(68)17-11-14-20-57(70)62-38(4)53(69)22-37(3)58(71)63-43-24-39(34-75-54-29-51-47(21-36(54)2)59(72)66-44(32-64(51)5)26-41-15-9-12-18-49(41)66)23-40(25-43)35-76-56-30-52-48(28-55(56)74-7)60(73)67-45(33-65(52)6)27-42-16-10-13-19-50(42)67;2*1-7-61-32-47(67)16-10-13-19-57(69)62-38(4)53(68)23-37(3)58(70)63-44-25-39(34-74-54-31-52-49(22-36(54)2)60(72)66-46(33-64(52)5)28-43-15-9-12-18-51(43)66)24-40(26-44)35-75-56-29-41-20-21-45-27-42-14-8-11-17-50(42)65(45)59(71)48(41)30-55(56)73-6;;;;;;;;;;;;;;/h9-10,12-13,15-16,18-19,21,23-25,28-30,32-33,37-38,44-45,61H,8,11,14,17,20,22,26-27,31,34-35H2,1-7H3,(H,62,70)(H,63,71);8-10,12-13,15-16,18-19,21,23-25,28-30,32-33,37-38,44-45H,11,14,17,20,22,26-27,31,34-35H2,1-7H3,(H,62,70)(H,63,71);8-9,11-12,14-15,17-18,22,24-26,29-31,33,37-38,45-46,61H,7,10,13,16,19-21,23,27-28,32,34-35H2,1-6H3,(H,62,69)(H,63,70);7-9,11-12,14-15,17-18,22,24-26,29-31,33,37-38,45-46H,10,13,16,19-21,23,27-28,32,34-35H2,1-6H3,(H,62,69)(H,63,70);4*1H2;;;;;;;;;;/q2*-2;2*-1;;;;;;;;;;;;;;/b;61-8+;;61-7+;;;;;;;;;;;;;;/t2*37-,38+,44+,45+;2*37-,38+,45-,46+;;;;;;;;;;;;;;/m1111............../s1
InChIKeyMWFCWMXFQWUFPX-ANBSQAOXSA-N
MW5494.03 g/mol
LogP35.28
Rot. Bonds82

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]-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)

(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) (PubChem CID 162288228) has the molecular formula C240H272N26O36S4W4Y6-6 and a molecular weight of 5494.03 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]-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).

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]-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)
PubChem CID162288228
Molecular FormulaC240H272N26O36S4W4Y6-6
Molecular Weight5494.03 g/mol
Exact Mass5491.16
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]-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)
SMILESC/C=N/CC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.C/C=N/CC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1.CCNCC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.CCNCC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=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.[W].[W].[W].[W].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C60H67N7O9.C60H65N7O9.C60H67N6O9.C60H65N6O9.4H2S.4W.6Y/c2*1-8-61-31-46(68)17-11-14-20-57(70)62-38(4)53(69)22-37(3)58(71)63-43-24-39(34-75-54-29-51-47(21-36(54)2)59(72)66-44(32-64(51)5)26-41-15-9-12-18-49(41)66)23-40(25-43)35-76-56-30-52-48(28-55(56)74-7)60(73)67-45(33-65(52)6)27-42-16-10-13-19-50(42)67;2*1-7-61-32-47(67)16-10-13-19-57(69)62-38(4)53(68)23-37(3)58(70)63-44-25-39(34-74-54-31-52-49(22-36(54)2)60(72)66-46(33-64(52)5)28-43-15-9-12-18-51(43)66)24-40(26-44)35-75-56-29-41-20-21-45-27-42-14-8-11-17-50(42)65(45)59(71)48(41)30-55(56)73-6;;;;;;;;;;;;;;/h9-10,12-13,15-16,18-19,21,23-25,28-30,32-33,37-38,44-45,61H,8,11,14,17,20,22,26-27,31,34-35H2,1-7H3,(H,62,70)(H,63,71);8-10,12-13,15-16,18-19,21,23-25,28-30,32-33,37-38,44-45H,11,14,17,20,22,26-27,31,34-35H2,1-7H3,(H,62,70)(H,63,71);8-9,11-12,14-15,17-18,22,24-26,29-31,33,37-38,45-46,61H,7,10,13,16,19-21,23,27-28,32,34-35H2,1-6H3,(H,62,69)(H,63,70);7-9,11-12,14-15,17-18,22,24-26,29-31,33,37-38,45-46H,10,13,16,19-21,23,27-28,32,34-35H2,1-6H3,(H,62,69)(H,63,70);4*1H2;;;;;;;;;;/q2*-2;2*-1;;;;;;;;;;;;;;/b;61-8+;;61-7+;;;;;;;;;;;;;;/t2*37-,38+,44+,45+;2*37-,38+,45-,46+;;;;;;;;;;;;;;/m1111............../s1
InChIKeyMWFCWMXFQWUFPX-ANBSQAOXSA-N
XLogP35.28
TPSA710.82 Ų
H-Bond Donors10
H-Bond Acceptors46
Rotatable Bonds82
Heavy Atoms316
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005494.03
LogP ≤ 535.28
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1046

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]-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) with MolForge

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Related Compounds

(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
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
(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
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
(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
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
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)-8,11-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
(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-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-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]-2-methyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxohexanamide;methyl 2-[[5-[[(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]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate;methyl 2-[[5-[[(2S,5R)-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]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate;tungsten;hexakis(yttrium)
CID 162288508
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
(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonic acid
CID 159325449
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

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]-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)?
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]-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) 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]-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).
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]-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)?
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]-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) is C/C=N/CC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.C/C=N/CC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1.CCNCC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.CCNCC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=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.[W].[W].[W].[W].[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]-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)?
The InChIKey is MWFCWMXFQWUFPX-ANBSQAOXSA-N. The full InChI is InChI=1S/C60H67N7O9.C60H65N7O9.C60H67N6O9.C60H65N6O9.4H2S.4W.6Y/c2*1-8-61-31-46(68)17-11-14-20-57(70)62-38(4)53(69)22-37(3)58(71)63-43-24-39(34-75-54-29-51-47(21-36(54)2)59(72)66-44(32-64(51)5)26-41-15-9-12-18-49(41)66)23-40(25-43)35-76-56-30-52-48(28-55(56)74-7)60(73)67-45(33-65(52)6)27-42-16-10-13-19-50(42)67;2*1-7-61-32-47(67)16-10-13-19-57(69)62-38(4)53(68)23-37(3)58(70)63-44-25-39(34-74-54-31-52-49(22-36(54)2)60(72)66-46(33-64(52)5)28-43-15-9-12-18-51(43)66)24-40(26-44)35-75-56-29-41-20-21-45-27-42-14-8-11-17-50(42)65(45)59(71)48(41)30-55(56)73-6;;;;;;;;;;;;;;/h9-10,12-13,15-16,18-19,21,23-25,28-30,32-33,37-38,44-45,61H,8,11,14,17,20,22,26-27,31,34-35H2,1-7H3,(H,62,70)(H,63,71);8-10,12-13,15-16,18-19,21,23-25,28-30,32-33,37-38,44-45H,11,14,17,20,22,26-27,31,34-35H2,1-7H3,(H,62,70)(H,63,71);8-9,11-12,14-15,17-18,22,24-26,29-31,33,37-38,45-46,61H,7,10,13,16,19-21,23,27-28,32,34-35H2,1-6H3,(H,62,69)(H,63,70);7-9,11-12,14-15,17-18,22,24-26,29-31,33,37-38,45-46H,10,13,16,19-21,23,27-28,32,34-35H2,1-6H3,(H,62,69)(H,63,70);4*1H2;;;;;;;;;;/q2*-2;2*-1;;;;;;;;;;;;;;/b;61-8+;;61-7+;;;;;;;;;;;;;;/t2*37-,38+,44+,45+;2*37-,38+,45-,46+;;;;;;;;;;;;;;/m1111............../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]-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)?
(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) has a molecular weight of 5494.03 g/mol, XLogP of 35.28, 82 rotatable bonds, 10 hydrogen bond donors, and 46 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]-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) is sourced from PubChem (CID 162288228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).