(2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R,5S)-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-12-id-9-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;bis(yttrium)

C261H302N18O46S11Y2-2 — CID 158208987

About (2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R,5S)-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-12-id-9-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;bis(yttrium)

(2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R,5S)-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-12-id-9-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;bis(yttrium) (PubChem CID 158208987) has the molecular formula C261H302N18O46S11Y2-2 and a molecular weight of 4957.92 g/mol. Its IUPAC name is (2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R,5S)-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-12-id-9-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;bis(yttrium).

Molecular Properties

• Compound Name: (2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R,5S)-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-12-id-9-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;bis(yttrium)
• PubChem CID: 158208987
• Molecular Formula: C261H302N18O46S11Y2-2
• Molecular Weight: 4957.92 g/mol
• Exact Mass: 4953.69
• IUPAC Name: (2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R,5S)-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-12-id-9-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;bis(yttrium)
• SMILES: CCC(=O)C(CCSSC(C)(C)CCC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1)C(C)C)S(=O)(=O)OC.CCC(=O)C(CCSSC(C)(C)CCC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]C3)c1)C(C)C)S(=O)(=O)OC.CCC(=O)CCCSSC(C)(C)CCC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(O)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1)C(C)C.CCC(=O)CCCSSC(C)(C)CCC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(S(=O)(=O)OC)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1)C(C)C.[Y].[Y]
• InChI: InChI=1S/C66H78N4O12S3.C66H76N4O12S3.C65H76N4O10S2.C64H72N6O12S3.2Y/c1-10-50(71)18-15-25-83-84-66(6,7)24-23-61(73)68-62(39(2)3)56(72)27-41(5)63(74)67-48-29-42(28-43(30-48)38-82-59-33-44-21-22-49-31-45-16-11-13-19-53(45)69(49)64(75)52(44)36-58(59)79-8)37-81-57-34-47-35-60(85(77,78)80-9)55-32-46-17-12-14-20-54(46)70(55)65(76)51(47)26-40(57)4;1-10-55(71)60(85(77,78)80-9)24-26-83-84-66(6,7)25-23-61(73)68-62(39(2)3)56(72)28-41(5)63(74)67-48-30-42(37-81-57-34-44-19-21-49-32-46-15-11-13-17-53(46)69(49)64(75)51(44)27-40(57)4)29-43(31-48)38-82-59-35-45-20-22-50-33-47-16-12-14-18-54(47)70(50)65(76)52(45)36-58(59)79-8;1-9-49(70)17-14-24-80-81-65(6,7)23-22-60(73)67-61(38(2)3)56(72)26-40(5)62(74)66-47-28-41(36-78-57-34-46-32-55(71)54-31-45-16-11-13-19-53(45)69(54)64(76)50(46)25-39(57)4)27-42(29-47)37-79-59-33-43-20-21-48-30-44-15-10-12-18-52(44)68(48)63(75)51(43)35-58(59)77-8;1-10-53(71)58(85(77,78)80-9)20-22-83-84-64(6,7)21-19-59(73)68-60(37(2)3)54(72)24-39(5)61(74)67-44-26-40(35-81-55-31-49-47(23-38(55)4)62(75)69-45(33-65-49)28-42-15-11-13-17-51(42)69)25-41(27-44)36-82-57-32-50-48(30-56(57)79-8)63(76)70-46(34-66-50)29-43-16-12-14-18-52(43)70;;/h11-14,16-17,19-20,26,28-30,33-34,36,39,41,49,55,60,62H,10,15,18,21-25,27,31-32,35,37-38H2,1-9H3,(H,67,74)(H,68,73);11-18,21-22,27,29-31,34-36,39,41,49-50,60,62H,10,19-20,23-26,28,32-33,37-38H2,1-9H3,(H,67,74)(H,68,73);10-13,15-16,18-19,25,27-29,33-35,38,40,48,54-55,61,71H,9,14,17,20-24,26,30-32,36-37H2,1-8H3,(H,66,74)(H,67,73);11-18,23,25-27,30-34,37,39,45-46,58,60H,10,19-22,24,28-29,35-36H2,1-9H3,(H,67,74)(H,68,73);;/q;-2;;;;/t41-,49-,55+,60?,62+;41-,49-,50-,60?,62+;40-,48-,54+,55?,61+;39-,45+,46+,58?,60+;;/m1111../s1
• InChIKey: HORDWTLWMZDBOF-SXDQWXDUSA-N
• XLogP: 45.28
• TPSA: 817.66 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 56
• Rotatable Bonds: 102
• Heavy Atoms: 338
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4957.92
LogP ≤ 5	45.28
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	56

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R,5S)-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-12-id-9-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;bis(yttrium)?

The IUPAC name of (2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R,5S)-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-12-id-9-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;bis(yttrium) (CID 158208987) is (2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R,5S)-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-12-id-9-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;bis(yttrium).

What is the SMILES notation for (2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R,5S)-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-12-id-9-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;bis(yttrium)?

The canonical SMILES for (2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R,5S)-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-12-id-9-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;bis(yttrium) is CCC(=O)C(CCSSC(C)(C)CCC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1)C(C)C)S(=O)(=O)OC.CCC(=O)C(CCSSC(C)(C)CCC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]C3)c1)C(C)C)S(=O)(=O)OC.CCC(=O)CCCSSC(C)(C)CCC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(O)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1)C(C)C.CCC(=O)CCCSSC(C)(C)CCC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(S(=O)(=O)OC)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1)C(C)C.[Y].[Y].

What is the InChIKey of (2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R,5S)-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-12-id-9-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;bis(yttrium)?

The InChIKey is HORDWTLWMZDBOF-SXDQWXDUSA-N. The full InChI is InChI=1S/C66H78N4O12S3.C66H76N4O12S3.C65H76N4O10S2.C64H72N6O12S3.2Y/c1-10-50(71)18-15-25-83-84-66(6,7)24-23-61(73)68-62(39(2)3)56(72)27-41(5)63(74)67-48-29-42(28-43(30-48)38-82-59-33-44-21-22-49-31-45-16-11-13-19-53(45)69(49)64(75)52(44)36-58(59)79-8)37-81-57-34-47-35-60(85(77,78)80-9)55-32-46-17-12-14-20-54(46)70(55)65(76)51(47)26-40(57)4;1-10-55(71)60(85(77,78)80-9)24-26-83-84-66(6,7)25-23-61(73)68-62(39(2)3)56(72)28-41(5)63(74)67-48-30-42(37-81-57-34-44-19-21-49-32-46-15-11-13-17-53(46)69(49)64(75)51(44)27-40(57)4)29-43(31-48)38-82-59-35-45-20-22-50-33-47-16-12-14-18-54(47)70(50)65(76)52(45)36-58(59)79-8;1-9-49(70)17-14-24-80-81-65(6,7)23-22-60(73)67-61(38(2)3)56(72)26-40(5)62(74)66-47-28-41(36-78-57-34-46-32-55(71)54-31-45-16-11-13-19-53(45)69(54)64(76)50(46)25-39(57)4)27-42(29-47)37-79-59-33-43-20-21-48-30-44-15-10-12-18-52(44)68(48)63(75)51(43)35-58(59)77-8;1-10-53(71)58(85(77,78)80-9)20-22-83-84-64(6,7)21-19-59(73)68-60(37(2)3)54(72)24-39(5)61(74)67-44-26-40(35-81-55-31-49-47(23-38(55)4)62(75)69-45(33-65-49)28-42-15-11-13-17-51(42)69)25-41(27-44)36-82-57-32-50-48(30-56(57)79-8)63(76)70-46(34-66-50)29-43-16-12-14-18-52(43)70;;/h11-14,16-17,19-20,26,28-30,33-34,36,39,41,49,55,60,62H,10,15,18,21-25,27,31-32,35,37-38H2,1-9H3,(H,67,74)(H,68,73);11-18,21-22,27,29-31,34-36,39,41,49-50,60,62H,10,19-20,23-26,28,32-33,37-38H2,1-9H3,(H,67,74)(H,68,73);10-13,15-16,18-19,25,27-29,33-35,38,40,48,54-55,61,71H,9,14,17,20-24,26,30-32,36-37H2,1-8H3,(H,66,74)(H,67,73);11-18,23,25-27,30-34,37,39,45-46,58,60H,10,19-22,24,28-29,35-36H2,1-9H3,(H,67,74)(H,68,73);;/q;-2;;;;/t41-,49-,55+,60?,62+;41-,49-,50-,60?,62+;40-,48-,54+,55?,61+;39-,45+,46+,58?,60+;;/m1111../s1.

What are the key properties of (2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R,5S)-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-12-id-9-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;bis(yttrium)?

(2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R,5S)-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-12-id-9-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;bis(yttrium) has a molecular weight of 4957.92 g/mol, XLogP of 45.28, 102 rotatable bonds, 9 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R,5S)-2,6-dimethyl-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;methyl 1-[[5-[[(3S,6R)-7-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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-12-id-9-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate;bis(yttrium) is sourced from PubChem (CID 158208987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).