[(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(pentanoylamino)phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid;[(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(4-sulfanylbutanoylamino)phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid;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]pentanamide;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]-4-sulfanylbutanamide

C196H194N14O38S6 — CID 160522874

About [(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(pentanoylamino)phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid;[(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(4-sulfanylbutanoylamino)phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid;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]pentanamide;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]-4-sulfanylbutanamide

[(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(pentanoylamino)phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid;[(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(4-sulfanylbutanoylamino)phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid;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]pentanamide;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]-4-sulfanylbutanamide (PubChem CID 160522874) has the molecular formula C196H194N14O38S6 and a molecular weight of 3546.17 g/mol. Its IUPAC name is [(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(pentanoylamino)phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid;[(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(4-sulfanylbutanoylamino)phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid;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]pentanamide;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]-4-sulfanylbutanamide.

Molecular Properties

• Compound Name: [(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(pentanoylamino)phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid;[(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(4-sulfanylbutanoylamino)phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid;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]pentanamide;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]-4-sulfanylbutanamide
• PubChem CID: 160522874
• Molecular Formula: C196H194N14O38S6
• Molecular Weight: 3546.17 g/mol
• Exact Mass: 3543.20
• IUPAC Name: [(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(pentanoylamino)phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid;[(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(4-sulfanylbutanoylamino)phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid;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]pentanamide;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]-4-sulfanylbutanamide
• SMILES: CCCCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(O)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C(O)C3)c1.CCCCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(S(=O)(=O)OC)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C(CS(=O)(=O)O)C3)c1.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C(S(=O)(=O)OC)C4)cc(NC(=O)CCCS)c1)CC(CS(=O)(=O)O)[C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(NC(=O)CCCS)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C51H53N3O12S2.C50H51N3O12S3.C49H49N3O8.C46H41N5O6S/c1-5-6-15-49(55)52-38-18-31(27-65-45-23-36-25-48(68(61,62)64-4)44-22-34-12-8-10-14-42(34)54(44)50(56)39(36)16-30(45)2)17-32(19-38)28-66-47-24-35-20-37(29-67(58,59)60)43-21-33-11-7-9-13-41(33)53(43)51(57)40(35)26-46(47)63-3;1-29-15-38-35(24-47(68(60,61)63-3)43-21-33-10-5-7-12-41(33)53(43)49(38)55)22-44(29)64-26-30-16-31(18-37(17-30)51-48(54)13-8-14-66)27-65-46-23-34-19-36(28-67(57,58)59)42-20-32-9-4-6-11-40(32)52(42)50(56)39(34)25-45(46)62-2;1-4-5-14-47(55)50-35-17-29(26-59-44-23-33-21-42(53)40-19-31-10-6-8-12-38(31)51(40)48(56)36(33)15-28(44)2)16-30(18-35)27-60-46-24-34-22-43(54)41-20-32-11-7-9-13-39(32)52(41)49(57)37(34)25-45(46)58-3;1-27-14-35-37(47-23-33-18-30-8-3-5-10-39(30)50(33)45(35)53)21-41(27)56-25-28-15-29(17-32(16-28)49-44(52)12-7-13-58)26-57-43-22-38-36(20-42(43)55-2)46(54)51-34(24-48-38)19-31-9-4-6-11-40(31)51/h7-14,16-19,23-24,26,37,43-44,48H,5-6,15,20-22,25,27-29H2,1-4H3,(H,52,55)(H,58,59,60);4-7,9-12,15-18,22-23,25,36,42-43,47,66H,8,13-14,19-21,24,26-28H2,1-3H3,(H,51,54)(H,57,58,59);6-13,15-18,23-25,40-43,53-54H,4-5,14,19-22,26-27H2,1-3H3,(H,50,55);3-6,8-11,14-17,20-24,33-34,58H,7,12-13,18-19,25-26H2,1-2H3,(H,49,52)/t37?,43-,44-,48?;36?,42-,43-,47?;40-,41-,42?,43?;33-,34-/m0000/s1
• InChIKey: QUMWXACRZREZRO-UNLFPBMLSA-N
• XLogP: 29.96
• TPSA: 650.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 40
• Rotatable Bonds: 52
• Heavy Atoms: 254
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3546.17
LogP ≤ 5	29.96
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(pentanoylamino)phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid;[(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(4-sulfanylbutanoylamino)phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid;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]pentanamide;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]-4-sulfanylbutanamide?

The IUPAC name of [(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(pentanoylamino)phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid;[(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(4-sulfanylbutanoylamino)phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid;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]pentanamide;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]-4-sulfanylbutanamide (CID 160522874) is [(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(pentanoylamino)phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid;[(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(4-sulfanylbutanoylamino)phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid;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]pentanamide;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]-4-sulfanylbutanamide.

What is the SMILES notation for [(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(pentanoylamino)phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid;[(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(4-sulfanylbutanoylamino)phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid;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]pentanamide;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]-4-sulfanylbutanamide?

The canonical SMILES for [(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(pentanoylamino)phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid;[(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(4-sulfanylbutanoylamino)phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid;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]pentanamide;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]-4-sulfanylbutanamide is CCCCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(O)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C(O)C3)c1.CCCCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(S(=O)(=O)OC)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C(CS(=O)(=O)O)C3)c1.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C(S(=O)(=O)OC)C4)cc(NC(=O)CCCS)c1)CC(CS(=O)(=O)O)[C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(NC(=O)CCCS)c1)N=C[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of [(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(pentanoylamino)phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid;[(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(4-sulfanylbutanoylamino)phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid;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]pentanamide;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]-4-sulfanylbutanamide?

The InChIKey is QUMWXACRZREZRO-UNLFPBMLSA-N. The full InChI is InChI=1S/C51H53N3O12S2.C50H51N3O12S3.C49H49N3O8.C46H41N5O6S/c1-5-6-15-49(55)52-38-18-31(27-65-45-23-36-25-48(68(61,62)64-4)44-22-34-12-8-10-14-42(34)54(44)50(56)39(36)16-30(45)2)17-32(19-38)28-66-47-24-35-20-37(29-67(58,59)60)43-21-33-11-7-9-13-41(33)53(43)51(57)40(35)26-46(47)63-3;1-29-15-38-35(24-47(68(60,61)63-3)43-21-33-10-5-7-12-41(33)53(43)49(38)55)22-44(29)64-26-30-16-31(18-37(17-30)51-48(54)13-8-14-66)27-65-46-23-34-19-36(28-67(57,58)59)42-20-32-9-4-6-11-40(32)52(42)50(56)39(34)25-45(46)62-2;1-4-5-14-47(55)50-35-17-29(26-59-44-23-33-21-42(53)40-19-31-10-6-8-12-38(31)51(40)48(56)36(33)15-28(44)2)16-30(18-35)27-60-46-24-34-22-43(54)41-20-32-11-7-9-13-39(32)52(41)49(57)37(34)25-45(46)58-3;1-27-14-35-37(47-23-33-18-30-8-3-5-10-39(30)50(33)45(35)53)21-41(27)56-25-28-15-29(17-32(16-28)49-44(52)12-7-13-58)26-57-43-22-38-36(20-42(43)55-2)46(54)51-34(24-48-38)19-31-9-4-6-11-40(31)51/h7-14,16-19,23-24,26,37,43-44,48H,5-6,15,20-22,25,27-29H2,1-4H3,(H,52,55)(H,58,59,60);4-7,9-12,15-18,22-23,25,36,42-43,47,66H,8,13-14,19-21,24,26-28H2,1-3H3,(H,51,54)(H,57,58,59);6-13,15-18,23-25,40-43,53-54H,4-5,14,19-22,26-27H2,1-3H3,(H,50,55);3-6,8-11,14-17,20-24,33-34,58H,7,12-13,18-19,25-26H2,1-2H3,(H,49,52)/t37?,43-,44-,48?;36?,42-,43-,47?;40-,41-,42?,43?;33-,34-/m0000/s1.

What are the key properties of [(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(pentanoylamino)phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid;[(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(4-sulfanylbutanoylamino)phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid;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]pentanamide;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]-4-sulfanylbutanamide?

[(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(pentanoylamino)phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid;[(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(4-sulfanylbutanoylamino)phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid;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]pentanamide;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]-4-sulfanylbutanamide has a molecular weight of 3546.17 g/mol, XLogP of 29.96, 52 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(pentanoylamino)phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid;[(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(4-sulfanylbutanoylamino)phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid;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]pentanamide;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]-4-sulfanylbutanamide is sourced from PubChem (CID 160522874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).