(2R)-N-[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]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[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]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;bis(yttrium)

C234H255N19O35S9Y2-2 — CID 161095170

About (2R)-N-[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]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[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]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;bis(yttrium)

(2R)-N-[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]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[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]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;bis(yttrium) (PubChem CID 161095170) has the molecular formula C234H255N19O35S9Y2-2 and a molecular weight of 4360.13 g/mol. Its IUPAC name is (2R)-N-[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]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[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]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;bis(yttrium).

Molecular Properties

• Compound Name: (2R)-N-[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]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[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]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;bis(yttrium)
• PubChem CID: 161095170
• Molecular Formula: C234H255N19O35S9Y2-2
• Molecular Weight: 4360.13 g/mol
• Exact Mass: 4356.44
• IUPAC Name: (2R)-N-[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]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[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]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;bis(yttrium)
• SMILES: CNC(=O)CCCSSC(C)(C)CCC(=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.CNC(=O)CCCSSC(C)(C)CCC(=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.CNC(=O)CCCSSC(C)(C)CCC(=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]2CC3)c1.CNC(=O)CCCSSC(C)(C)CCC(=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.[Y].[Y]
• InChI: InChI=1S/C60H68N4O11S3.C59H64N4O8S2.C58H63N5O8S2.C57H60N6O8S2.2Y/c1-36-24-47-43(32-55(78(70,71)73-7)51-29-42-14-9-11-16-50(42)64(51)59(47)69)31-52(36)74-34-38-25-39(27-44(26-38)62-57(67)37(2)23-46(65)20-21-60(3,4)77-76-22-12-17-56(66)61-5)35-75-54-30-40-18-19-45-28-41-13-8-10-15-49(41)63(45)58(68)48(40)33-53(54)72-6;1-36-25-48-40(17-19-45-29-42-12-7-9-14-50(42)62(45)57(48)67)31-52(36)70-34-38-26-39(28-44(27-38)61-56(66)37(2)24-47(64)21-22-59(3,4)73-72-23-11-16-55(65)60-5)35-71-54-32-41-18-20-46-30-43-13-8-10-15-51(43)63(46)58(68)49(41)33-53(54)69-6;1-35-23-47-48(60-32-44-28-41-13-8-10-15-50(41)63(44)57(47)68)31-51(35)70-33-37-24-38(26-42(25-37)61-55(66)36(2)22-45(64)19-20-58(3,4)73-72-21-11-16-54(65)59-5)34-71-53-29-39-17-18-43-27-40-12-7-9-14-49(40)62(43)56(67)46(39)30-52(53)69-6;1-34-21-44-46(59-30-41-25-38-12-7-9-14-48(38)62(41)55(44)67)28-50(34)70-32-36-22-37(24-40(23-36)61-54(66)35(2)20-43(64)17-18-57(3,4)73-72-19-11-16-53(65)58-5)33-71-52-29-47-45(27-51(52)69-6)56(68)63-42(31-60-47)26-39-13-8-10-15-49(39)63;;/h8-11,13-16,24-27,30-31,33,37,45,51,55H,12,17-23,28-29,32,34-35H2,1-7H3,(H,61,66)(H,62,67);7-10,12-15,19-20,25-28,31-33,37,45-46H,11,16-18,21-24,29-30,34-35H2,1-6H3,(H,60,65)(H,61,66);7-10,12-15,23-26,29-32,36,43-44H,11,16-22,27-28,33-34H2,1-6H3,(H,59,65)(H,61,66);7-10,12-15,21-24,27-31,35,41-42H,11,16-20,25-26,32-33H2,1-6H3,(H,58,65)(H,61,66);;/q;-2;;;;/t37-,45-,51+,55?;37-,45-,46-;36-,43-,44+;35-,41+,42+;;/m1111../s1
• InChIKey: XYVXXZYXKMXERE-BQWGCIRCSA-N
• XLogP: 42.68
• TPSA: 654.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 46
• Rotatable Bonds: 82
• Heavy Atoms: 299
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4360.13
LogP ≤ 5	42.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	46

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[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]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[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]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;bis(yttrium)?

The IUPAC name of (2R)-N-[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]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[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]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;bis(yttrium) (CID 161095170) is (2R)-N-[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]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[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]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;bis(yttrium).

What is the SMILES notation for (2R)-N-[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]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[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]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;bis(yttrium)?

The canonical SMILES for (2R)-N-[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]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[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]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;bis(yttrium) is CNC(=O)CCCSSC(C)(C)CCC(=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.CNC(=O)CCCSSC(C)(C)CCC(=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.CNC(=O)CCCSSC(C)(C)CCC(=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]2CC3)c1.CNC(=O)CCCSSC(C)(C)CCC(=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.[Y].[Y].

What is the InChIKey of (2R)-N-[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]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[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]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;bis(yttrium)?

The InChIKey is XYVXXZYXKMXERE-BQWGCIRCSA-N. The full InChI is InChI=1S/C60H68N4O11S3.C59H64N4O8S2.C58H63N5O8S2.C57H60N6O8S2.2Y/c1-36-24-47-43(32-55(78(70,71)73-7)51-29-42-14-9-11-16-50(42)64(51)59(47)69)31-52(36)74-34-38-25-39(27-44(26-38)62-57(67)37(2)23-46(65)20-21-60(3,4)77-76-22-12-17-56(66)61-5)35-75-54-30-40-18-19-45-28-41-13-8-10-15-49(41)63(45)58(68)48(40)33-53(54)72-6;1-36-25-48-40(17-19-45-29-42-12-7-9-14-50(42)62(45)57(48)67)31-52(36)70-34-38-26-39(28-44(27-38)61-56(66)37(2)24-47(64)21-22-59(3,4)73-72-23-11-16-55(65)60-5)35-71-54-32-41-18-20-46-30-43-13-8-10-15-51(43)63(46)58(68)49(41)33-53(54)69-6;1-35-23-47-48(60-32-44-28-41-13-8-10-15-50(41)63(44)57(47)68)31-51(35)70-33-37-24-38(26-42(25-37)61-55(66)36(2)22-45(64)19-20-58(3,4)73-72-21-11-16-54(65)59-5)34-71-53-29-39-17-18-43-27-40-12-7-9-14-49(40)62(43)56(67)46(39)30-52(53)69-6;1-34-21-44-46(59-30-41-25-38-12-7-9-14-48(38)62(41)55(44)67)28-50(34)70-32-36-22-37(24-40(23-36)61-54(66)35(2)20-43(64)17-18-57(3,4)73-72-19-11-16-53(65)58-5)33-71-52-29-47-45(27-51(52)69-6)56(68)63-42(31-60-47)26-39-13-8-10-15-49(39)63;;/h8-11,13-16,24-27,30-31,33,37,45,51,55H,12,17-23,28-29,32,34-35H2,1-7H3,(H,61,66)(H,62,67);7-10,12-15,19-20,25-28,31-33,37,45-46H,11,16-18,21-24,29-30,34-35H2,1-6H3,(H,60,65)(H,61,66);7-10,12-15,23-26,29-32,36,43-44H,11,16-22,27-28,33-34H2,1-6H3,(H,59,65)(H,61,66);7-10,12-15,21-24,27-31,35,41-42H,11,16-20,25-26,32-33H2,1-6H3,(H,58,65)(H,61,66);;/q;-2;;;;/t37-,45-,51+,55?;37-,45-,46-;36-,43-,44+;35-,41+,42+;;/m1111../s1.

What are the key properties of (2R)-N-[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]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[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]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;bis(yttrium)?

(2R)-N-[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]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[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]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;bis(yttrium) has a molecular weight of 4360.13 g/mol, XLogP of 42.68, 82 rotatable bonds, 8 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[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]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[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]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;bis(yttrium) is sourced from PubChem (CID 161095170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).