N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;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]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[4-[(4-methoxysulfonyl-5-oxoheptan-2-yl)disulfanyl]pentanoylamino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 2-[[5-[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]anilino]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate

C225H244N14O39S11 — CID 160712526

About N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;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]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[4-[(4-methoxysulfonyl-5-oxoheptan-2-yl)disulfanyl]pentanoylamino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 2-[[5-[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]anilino]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate

N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;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]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[4-[(4-methoxysulfonyl-5-oxoheptan-2-yl)disulfanyl]pentanoylamino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 2-[[5-[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]anilino]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate (PubChem CID 160712526) has the molecular formula C225H244N14O39S11 and a molecular weight of 4121.22 g/mol. Its IUPAC name is N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;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]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[4-[(4-methoxysulfonyl-5-oxoheptan-2-yl)disulfanyl]pentanoylamino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 2-[[5-[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]anilino]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate.

Molecular Properties

• Compound Name: N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;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]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[4-[(4-methoxysulfonyl-5-oxoheptan-2-yl)disulfanyl]pentanoylamino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 2-[[5-[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]anilino]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate
• PubChem CID: 160712526
• Molecular Formula: C225H244N14O39S11
• Molecular Weight: 4121.22 g/mol
• Exact Mass: 4117.45
• IUPAC Name: N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;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]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[4-[(4-methoxysulfonyl-5-oxoheptan-2-yl)disulfanyl]pentanoylamino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 2-[[5-[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]anilino]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate
• SMILES: CCC(=O)C(CC(C)SSC(C)CCC(=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)S(=O)(=O)OC.CCC(=O)C(CC(C)SSC(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1)S(=O)(=O)OC.CCC(=O)CCC(C)SSC(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(O)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C(O)C3)c1.CCC(=O)CCC(C)SSC(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1
• InChI: InChI=1S/C58H65N3O13S4.C56H60N4O10S3.C56H61N3O9S2.C55H58N4O7S2/c1-8-50(62)55(78(68,69)72-7)22-36(4)76-75-35(3)17-20-56(63)59-43-24-37(23-38(25-43)33-74-53-28-39-18-19-44-26-40-13-9-11-15-47(40)60(44)57(64)46(39)31-52(53)70-5)32-73-51-29-42-30-54(77(66,67)71-6)49-27-41-14-10-12-16-48(41)61(49)58(65)45(42)21-34(51)2;1-7-49(61)53(73(65,66)68-6)21-35(4)72-71-34(3)16-19-54(62)58-41-23-36(31-69-50-29-46-45(20-33(50)2)56(64)60-43(30-57-46)26-40-13-9-11-15-48(40)60)22-37(24-41)32-70-52-27-38-17-18-42-25-39-12-8-10-14-47(39)59(42)55(63)44(38)28-51(52)67-5;1-6-42(60)17-15-33(3)69-70-34(4)16-18-54(63)57-41-21-35(30-67-51-27-39-25-49(61)47-23-37-11-7-9-13-45(37)58(47)55(64)43(39)19-32(51)2)20-36(22-41)31-68-53-28-40-26-50(62)48-24-38-12-8-10-14-46(38)59(48)56(65)44(40)29-52(53)66-5;1-6-44(60)19-15-34(3)67-68-35(4)16-20-53(61)57-41-23-36(31-65-50-29-47-46(21-33(50)2)55(63)59-43(30-56-47)26-40-12-8-10-14-49(40)59)22-37(24-41)32-66-52-27-38-17-18-42-25-39-11-7-9-13-48(39)58(42)54(62)45(38)28-51(52)64-5/h9-16,21,23-25,28-29,31,35-36,44,49,54-55H,8,17-20,22,26-27,30,32-33H2,1-7H3,(H,59,63);8-15,20,22-24,27-30,34-35,42-43,53H,7,16-19,21,25-26,31-32H2,1-6H3,(H,58,62);7-14,19-22,27-29,33-34,47-50,61-62H,6,15-18,23-26,30-31H2,1-5H3,(H,57,63);7-14,21-24,27-30,34-35,42-43H,6,15-20,25-26,31-32H2,1-5H3,(H,57,61)/t35?,36?,44-,49+,54?,55?;34?,35?,42-,43+,53?;33?,34?,47-,48-,49?,50?;34?,35?,42-,43+/m1101/s1
• InChIKey: RSAVSHBYNBSYPQ-NOLQHKGISA-N
• XLogP: 41.68
• TPSA: 653.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 49
• Rotatable Bonds: 78
• Heavy Atoms: 289
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4121.22
LogP ≤ 5	41.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	49

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;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]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[4-[(4-methoxysulfonyl-5-oxoheptan-2-yl)disulfanyl]pentanoylamino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 2-[[5-[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]anilino]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate?

The IUPAC name of N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;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]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[4-[(4-methoxysulfonyl-5-oxoheptan-2-yl)disulfanyl]pentanoylamino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 2-[[5-[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]anilino]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate (CID 160712526) is N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;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]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[4-[(4-methoxysulfonyl-5-oxoheptan-2-yl)disulfanyl]pentanoylamino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 2-[[5-[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]anilino]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate.

What is the SMILES notation for N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;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]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[4-[(4-methoxysulfonyl-5-oxoheptan-2-yl)disulfanyl]pentanoylamino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 2-[[5-[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]anilino]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate?

The canonical SMILES for N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;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]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[4-[(4-methoxysulfonyl-5-oxoheptan-2-yl)disulfanyl]pentanoylamino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 2-[[5-[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]anilino]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate is CCC(=O)C(CC(C)SSC(C)CCC(=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)S(=O)(=O)OC.CCC(=O)C(CC(C)SSC(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1)S(=O)(=O)OC.CCC(=O)CCC(C)SSC(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(O)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C(O)C3)c1.CCC(=O)CCC(C)SSC(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.

What is the InChIKey of N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;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]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[4-[(4-methoxysulfonyl-5-oxoheptan-2-yl)disulfanyl]pentanoylamino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 2-[[5-[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]anilino]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate?

The InChIKey is RSAVSHBYNBSYPQ-NOLQHKGISA-N. The full InChI is InChI=1S/C58H65N3O13S4.C56H60N4O10S3.C56H61N3O9S2.C55H58N4O7S2/c1-8-50(62)55(78(68,69)72-7)22-36(4)76-75-35(3)17-20-56(63)59-43-24-37(23-38(25-43)33-74-53-28-39-18-19-44-26-40-13-9-11-15-47(40)60(44)57(64)46(39)31-52(53)70-5)32-73-51-29-42-30-54(77(66,67)71-6)49-27-41-14-10-12-16-48(41)61(49)58(65)45(42)21-34(51)2;1-7-49(61)53(73(65,66)68-6)21-35(4)72-71-34(3)16-19-54(62)58-41-23-36(31-69-50-29-46-45(20-33(50)2)56(64)60-43(30-57-46)26-40-13-9-11-15-48(40)60)22-37(24-41)32-70-52-27-38-17-18-42-25-39-12-8-10-14-47(39)59(42)55(63)44(38)28-51(52)67-5;1-6-42(60)17-15-33(3)69-70-34(4)16-18-54(63)57-41-21-35(30-67-51-27-39-25-49(61)47-23-37-11-7-9-13-45(37)58(47)55(64)43(39)19-32(51)2)20-36(22-41)31-68-53-28-40-26-50(62)48-24-38-12-8-10-14-46(38)59(48)56(65)44(40)29-52(53)66-5;1-6-44(60)19-15-34(3)67-68-35(4)16-20-53(61)57-41-23-36(31-65-50-29-47-46(21-33(50)2)55(63)59-43(30-56-47)26-40-12-8-10-14-49(40)59)22-37(24-41)32-66-52-27-38-17-18-42-25-39-11-7-9-13-48(39)58(42)54(62)45(38)28-51(52)64-5/h9-16,21,23-25,28-29,31,35-36,44,49,54-55H,8,17-20,22,26-27,30,32-33H2,1-7H3,(H,59,63);8-15,20,22-24,27-30,34-35,42-43,53H,7,16-19,21,25-26,31-32H2,1-6H3,(H,58,62);7-14,19-22,27-29,33-34,47-50,61-62H,6,15-18,23-26,30-31H2,1-5H3,(H,57,63);7-14,21-24,27-30,34-35,42-43H,6,15-20,25-26,31-32H2,1-5H3,(H,57,61)/t35?,36?,44-,49+,54?,55?;34?,35?,42-,43+,53?;33?,34?,47-,48-,49?,50?;34?,35?,42-,43+/m1101/s1.

What are the key properties of N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;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]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[4-[(4-methoxysulfonyl-5-oxoheptan-2-yl)disulfanyl]pentanoylamino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 2-[[5-[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]anilino]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate?

N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;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]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[4-[(4-methoxysulfonyl-5-oxoheptan-2-yl)disulfanyl]pentanoylamino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 2-[[5-[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]anilino]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate has a molecular weight of 4121.22 g/mol, XLogP of 41.68, 78 rotatable bonds, 6 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;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]-4-(5-oxoheptan-2-yldisulfanyl)pentanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[4-[(4-methoxysulfonyl-5-oxoheptan-2-yl)disulfanyl]pentanoylamino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl 2-[[5-[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]anilino]-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate is sourced from PubChem (CID 160712526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).