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-[[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)
(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) (PubChem CID 162288508) has the molecular formula C258H298N22O42S10W4Y6-4
and a molecular weight of 5968.80 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-[[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).
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-[[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)?
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-[[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) 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-[[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).
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-[[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)?
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-[[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) is CCC(=O)C(CC(C)SSC(C)(C)CCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[C-]=[N+]3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1)S(=O)(=O)OC.CCC(=O)C(CC(C)SSC(C)(C)CCC(=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(=O)(=O)OC.CCC(=O)CCC(C)SSC(C)(C)CCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[C-]=[N+]3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.CCC(=O)CCC(C)SSC(C)(C)CCC(=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.[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]-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)?
The InChIKey is GWOIQIBSHUZLIC-BVWAJTJQSA-N. The full InChI is InChI=1S/C65H76N6O12S3.C65H75N5O12S3.C64H74N6O9S2.C64H73N5O9S2.4W.6Y/c1-12-55(72)60(86(78,79)81-11)25-40(4)84-85-65(6,7)22-21-61(74)66-41(5)56(73)24-39(3)62(75)67-46-27-42(36-82-57-32-53-49(23-38(57)2)63(76)70-47(34-68(53)8)29-44-17-13-15-19-51(44)70)26-43(28-46)37-83-59-33-54-50(31-58(59)80-10)64(77)71-48(35-69(54)9)30-45-18-14-16-20-52(45)71;1-11-55(71)60(85(77,78)80-10)26-40(4)83-84-65(6,7)23-22-61(73)66-41(5)56(72)25-39(3)62(74)67-47-28-42(36-81-57-34-54-51(24-38(57)2)64(76)70-49(35-68(54)8)31-46-17-13-15-19-53(46)70)27-43(29-47)37-82-59-32-44-20-21-48-30-45-16-12-14-18-52(45)69(48)63(75)50(44)33-58(59)79-9;1-11-49(71)21-20-40(4)80-81-64(6,7)23-22-60(73)65-41(5)56(72)25-39(3)61(74)66-46-27-42(36-78-57-32-54-50(24-38(57)2)62(75)69-47(34-67(54)8)29-44-16-12-14-18-52(44)69)26-43(28-46)37-79-59-33-55-51(31-58(59)77-10)63(76)70-48(35-68(55)9)30-45-17-13-15-19-53(45)70;1-10-50(70)22-19-40(4)79-80-64(6,7)24-23-60(72)65-41(5)56(71)26-39(3)61(73)66-47-28-42(36-77-57-34-55-52(25-38(57)2)63(75)69-49(35-67(55)8)31-46-16-12-14-18-54(46)69)27-43(29-47)37-78-59-32-44-20-21-48-30-45-15-11-13-17-53(45)68(48)62(74)51(44)33-58(59)76-9;;;;;;;;;;/h13-20,23,26-28,31-35,39-41,47-48,60H,12,21-22,24-25,29-30,36-37H2,1-11H3,(H,66,74)(H,67,75);12-19,24,27-29,32-34,39-41,48-49,60H,11,20-23,25-26,30-31,36-37H2,1-10H3,(H,66,73)(H,67,74);12-19,24,26-28,31-35,39-41,47-48H,11,20-23,25,29-30,36-37H2,1-10H3,(H,65,73)(H,66,74);11-18,25,27-29,32-34,39-41,48-49H,10,19-24,26,30-31,36-37H2,1-9H3,(H,65,72)(H,66,73);;;;;;;;;;/q-2;;-2;;;;;;;;;;;/t39-,40?,41+,47+,48+,60?;39-,40?,41+,48-,49+,60?;39-,40?,41+,47+,48+;39-,40?,41+,48-,49+;;;;;;;;;;/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]-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)?
(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) has a molecular weight of 5968.80 g/mol, XLogP of 44.42, 96 rotatable bonds, 8 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-[[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) is sourced from PubChem (CID 162288508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).