(2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methoxy-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]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2R,5S)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2S,5S)-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]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide;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)-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate

C236H261N19O39S — CID 162041531

About (2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methoxy-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]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2R,5S)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2S,5S)-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]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide;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)-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate

(2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methoxy-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]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2R,5S)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2S,5S)-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]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide;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)-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate (PubChem CID 162041531) has the molecular formula C236H261N19O39S and a molecular weight of 4019.84 g/mol. Its IUPAC name is (2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methoxy-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]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2R,5S)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2S,5S)-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]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide;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)-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate.

Molecular Properties

• Compound Name: (2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methoxy-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]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2R,5S)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2S,5S)-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]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide;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)-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate
• PubChem CID: 162041531
• Molecular Formula: C236H261N19O39S
• Molecular Weight: 4019.84 g/mol
• Exact Mass: 4016.87
• IUPAC Name: (2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methoxy-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]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2R,5S)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2S,5S)-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]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide;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)-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(NC(=O)[C@@H](C)CC(=O)[C@H](C)NC(=O)CCC(C)(C)C)c1)N=C[C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C(O)C4)cc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCC(C)(C)C)C(C)C)c1)CC[C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C(S(=O)(=O)OC)C4)cc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCC(C)(C)C)C(C)C)c1)CC[C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCC(C)(C)C)C(C)C)c1)CC[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C61H70N4O12S.C60H68N4O10.C59H65N5O9.C56H58N6O8/c1-35(2)57(63-56(67)20-21-61(4,5)6)50(66)22-36(3)58(68)62-43-24-37(33-76-53-28-39-18-19-44-26-40-14-10-12-16-47(40)64(44)59(69)45(39)31-51(53)73-7)23-38(25-43)34-77-54-29-42-30-55(78(71,72)75-9)49-27-41-15-11-13-17-48(41)65(49)60(70)46(42)32-52(54)74-8;1-34(2)56(62-55(67)19-20-60(4,5)6)50(66)21-35(3)57(68)61-42-23-36(32-73-53-28-38-17-18-43-25-39-13-9-11-15-46(39)63(43)58(69)44(38)30-51(53)71-7)22-37(24-42)33-74-54-29-41-27-49(65)48-26-40-14-10-12-16-47(40)64(48)59(70)45(41)31-52(54)72-8;1-34(2)55(62-54(66)19-20-59(4,5)6)49(65)21-35(3)56(67)61-41-23-36(32-72-52-27-38-17-18-42-25-39-13-9-11-15-47(39)63(42)57(68)44(38)28-50(52)70-7)22-37(24-41)33-73-53-30-46-45(29-51(53)71-8)58(69)64-43(31-60-46)26-40-14-10-12-16-48(40)64;1-32-18-42-44(57-28-40-23-37-12-8-10-14-46(37)61(40)54(42)66)26-49(32)69-30-35-20-36(22-39(21-35)60-53(65)33(2)19-48(63)34(3)59-52(64)16-17-56(4,5)6)31-70-51-27-45-43(25-50(51)68-7)55(67)62-41(29-58-45)24-38-13-9-11-15-47(38)62/h10-17,23-25,28-29,31-32,35-36,44,49,55,57H,18-22,26-27,30,33-34H2,1-9H3,(H,62,68)(H,63,67);9-16,22-24,28-31,34-35,43,48-49,56,65H,17-21,25-27,32-33H2,1-8H3,(H,61,68)(H,62,67);9-16,22-24,27-31,34-35,42-43,55H,17-21,25-26,32-33H2,1-8H3,(H,61,67)(H,62,66);8-15,18,20-22,25-29,33-34,40-41H,16-17,19,23-24,30-31H2,1-7H3,(H,59,64)(H,60,65)/t36-,44-,49+,55?,57+;35-,43-,48+,49?,56+;35-,42-,43+,55+;33-,34-,40-,41-/m1110/s1
• InChIKey: YXINLWUPNKZWGL-HLASCEIWSA-N
• XLogP: 38.49
• TPSA: 702.69 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 42
• Rotatable Bonds: 68
• Heavy Atoms: 295
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4019.84
LogP ≤ 5	38.49
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methoxy-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]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2R,5S)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2S,5S)-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]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide;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)-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate?

The IUPAC name of (2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methoxy-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]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2R,5S)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2S,5S)-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]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide;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)-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate (CID 162041531) is (2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methoxy-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]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2R,5S)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2S,5S)-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]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide;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)-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate.

What is the SMILES notation for (2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methoxy-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]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2R,5S)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2S,5S)-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]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide;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)-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate?

The canonical SMILES for (2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methoxy-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]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2R,5S)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2S,5S)-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]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide;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)-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(NC(=O)[C@@H](C)CC(=O)[C@H](C)NC(=O)CCC(C)(C)C)c1)N=C[C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C(O)C4)cc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCC(C)(C)C)C(C)C)c1)CC[C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C(S(=O)(=O)OC)C4)cc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCC(C)(C)C)C(C)C)c1)CC[C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCC(C)(C)C)C(C)C)c1)CC[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of (2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methoxy-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]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2R,5S)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2S,5S)-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]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide;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)-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate?

The InChIKey is YXINLWUPNKZWGL-HLASCEIWSA-N. The full InChI is InChI=1S/C61H70N4O12S.C60H68N4O10.C59H65N5O9.C56H58N6O8/c1-35(2)57(63-56(67)20-21-61(4,5)6)50(66)22-36(3)58(68)62-43-24-37(33-76-53-28-39-18-19-44-26-40-14-10-12-16-47(40)64(44)59(69)45(39)31-51(53)73-7)23-38(25-43)34-77-54-29-42-30-55(78(71,72)75-9)49-27-41-15-11-13-17-48(41)65(49)60(70)46(42)32-52(54)74-8;1-34(2)56(62-55(67)19-20-60(4,5)6)50(66)21-35(3)57(68)61-42-23-36(32-73-53-28-38-17-18-43-25-39-13-9-11-15-46(39)63(43)58(69)44(38)30-51(53)71-7)22-37(24-42)33-74-54-29-41-27-49(65)48-26-40-14-10-12-16-47(40)64(48)59(70)45(41)31-52(54)72-8;1-34(2)55(62-54(66)19-20-59(4,5)6)49(65)21-35(3)56(67)61-41-23-36(32-72-52-27-38-17-18-42-25-39-13-9-11-15-47(39)63(42)57(68)44(38)28-50(52)70-7)22-37(24-41)33-73-53-30-46-45(29-51(53)71-8)58(69)64-43(31-60-46)26-40-14-10-12-16-48(40)64;1-32-18-42-44(57-28-40-23-37-12-8-10-14-46(37)61(40)54(42)66)26-49(32)69-30-35-20-36(22-39(21-35)60-53(65)33(2)19-48(63)34(3)59-52(64)16-17-56(4,5)6)31-70-51-27-45-43(25-50(51)68-7)55(67)62-41(29-58-45)24-38-13-9-11-15-47(38)62/h10-17,23-25,28-29,31-32,35-36,44,49,55,57H,18-22,26-27,30,33-34H2,1-9H3,(H,62,68)(H,63,67);9-16,22-24,28-31,34-35,43,48-49,56,65H,17-21,25-27,32-33H2,1-8H3,(H,61,68)(H,62,67);9-16,22-24,27-31,34-35,42-43,55H,17-21,25-26,32-33H2,1-8H3,(H,61,67)(H,62,66);8-15,18,20-22,25-29,33-34,40-41H,16-17,19,23-24,30-31H2,1-7H3,(H,59,64)(H,60,65)/t36-,44-,49+,55?,57+;35-,43-,48+,49?,56+;35-,42-,43+,55+;33-,34-,40-,41-/m1110/s1.

What are the key properties of (2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methoxy-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]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2R,5S)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2S,5S)-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]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide;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)-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate?

(2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methoxy-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]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2R,5S)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2S,5S)-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]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide;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)-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate has a molecular weight of 4019.84 g/mol, XLogP of 38.49, 68 rotatable bonds, 9 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-[3-[[(12aS)-12-hydroxy-8-methoxy-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]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2R,5S)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanamide;(2S,5S)-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]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide;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)-5-(4,4-dimethylpentanoylamino)-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate is sourced from PubChem (CID 162041531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).