1-[5-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]methyldisulfanyl]-2-oxopentyl]pyrrolidine-2,5-dione

C53H50N4O8S2 — CID 159174373

About 1-[5-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]methyldisulfanyl]-2-oxopentyl]pyrrolidine-2,5-dione

1-[5-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]methyldisulfanyl]-2-oxopentyl]pyrrolidine-2,5-dione (PubChem CID 159174373) has the molecular formula C53H50N4O8S2 and a molecular weight of 935.14 g/mol. Its IUPAC name is 1-[5-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]methyldisulfanyl]-2-oxopentyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[5-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]methyldisulfanyl]-2-oxopentyl]pyrrolidine-2,5-dione
• PubChem CID: 159174373
• Molecular Formula: C53H50N4O8S2
• Molecular Weight: 935.14 g/mol
• Exact Mass: 934.31
• IUPAC Name: 1-[5-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]methyldisulfanyl]-2-oxopentyl]pyrrolidine-2,5-dione
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3CC4)cc(CSSCCCC(=O)CN3C(=O)CCC3=O)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C53H50N4O8S2/c1-32-18-42-36(13-14-39-22-37-8-3-5-11-45(37)56(39)52(42)61)24-47(32)64-29-33-19-34(21-35(20-33)31-67-66-17-7-10-41(58)28-55-50(59)15-16-51(55)60)30-65-49-26-44-43(25-48(49)63-2)53(62)57-40(27-54-44)23-38-9-4-6-12-46(38)57/h3-6,8-9,11-12,18-21,24-27,39-40H,7,10,13-17,22-23,28-31H2,1-2H3/t39-,40+/m1/s1
• InChIKey: KMCCTTZOWNRYGW-PVXQIPPMSA-N
• XLogP: 9.35
• TPSA: 135.12 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.14
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]methyldisulfanyl]-2-oxopentyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[5-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]methyldisulfanyl]-2-oxopentyl]pyrrolidine-2,5-dione (CID 159174373) is 1-[5-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]methyldisulfanyl]-2-oxopentyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[5-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]methyldisulfanyl]-2-oxopentyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[5-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]methyldisulfanyl]-2-oxopentyl]pyrrolidine-2,5-dione is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3CC4)cc(CSSCCCC(=O)CN3C(=O)CCC3=O)c1)N=C[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of 1-[5-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]methyldisulfanyl]-2-oxopentyl]pyrrolidine-2,5-dione?

The InChIKey is KMCCTTZOWNRYGW-PVXQIPPMSA-N. The full InChI is InChI=1S/C53H50N4O8S2/c1-32-18-42-36(13-14-39-22-37-8-3-5-11-45(37)56(39)52(42)61)24-47(32)64-29-33-19-34(21-35(20-33)31-67-66-17-7-10-41(58)28-55-50(59)15-16-51(55)60)30-65-49-26-44-43(25-48(49)63-2)53(62)57-40(27-54-44)23-38-9-4-6-12-46(38)57/h3-6,8-9,11-12,18-21,24-27,39-40H,7,10,13-17,22-23,28-31H2,1-2H3/t39-,40+/m1/s1.

What are the key properties of 1-[5-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]methyldisulfanyl]-2-oxopentyl]pyrrolidine-2,5-dione?

1-[5-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]methyldisulfanyl]-2-oxopentyl]pyrrolidine-2,5-dione has a molecular weight of 935.14 g/mol, XLogP of 9.35, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]methyldisulfanyl]-2-oxopentyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 159174373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).