(2,5-dioxopyrrolidin-1-yl) 4-[[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]butanoate

C52H48N4O9S2 — CID 157267424

About (2,5-dioxopyrrolidin-1-yl) 4-[[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]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[[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]butanoate (PubChem CID 157267424) has the molecular formula C52H48N4O9S2 and a molecular weight of 937.11 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[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]butanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[[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]butanoate
• PubChem CID: 157267424
• Molecular Formula: C52H48N4O9S2
• Molecular Weight: 937.11 g/mol
• Exact Mass: 936.29
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[[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]butanoate
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3CC4)cc(CSSCCCC(=O)ON3C(=O)CCC3=O)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C52H48N4O9S2/c1-31-18-40-35(13-14-38-22-36-8-3-5-10-43(36)54(38)51(40)60)24-45(31)63-28-32-19-33(21-34(20-32)30-67-66-17-7-12-50(59)65-56-48(57)15-16-49(56)58)29-64-47-26-42-41(25-46(47)62-2)52(61)55-39(27-53-42)23-37-9-4-6-11-44(37)55/h3-6,8-11,18-21,24-27,38-39H,7,12-17,22-23,28-30H2,1-2H3/t38-,39+/m1/s1
• InChIKey: AYDTUJOGWXVRJT-RGULYWFUSA-N
• XLogP: 9.24
• TPSA: 144.35 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.11
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 (2,5-dioxopyrrolidin-1-yl) 4-[[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]butanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[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]butanoate (CID 157267424) is (2,5-dioxopyrrolidin-1-yl) 4-[[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]butanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[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]butanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[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]butanoate is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3CC4)cc(CSSCCCC(=O)ON3C(=O)CCC3=O)c1)N=C[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[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]butanoate?

The InChIKey is AYDTUJOGWXVRJT-RGULYWFUSA-N. The full InChI is InChI=1S/C52H48N4O9S2/c1-31-18-40-35(13-14-38-22-36-8-3-5-10-43(36)54(38)51(40)60)24-45(31)63-28-32-19-33(21-34(20-32)30-67-66-17-7-12-50(59)65-56-48(57)15-16-49(56)58)29-64-47-26-42-41(25-46(47)62-2)52(61)55-39(27-53-42)23-37-9-4-6-11-44(37)55/h3-6,8-11,18-21,24-27,38-39H,7,12-17,22-23,28-30H2,1-2H3/t38-,39+/m1/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[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]butanoate?

(2,5-dioxopyrrolidin-1-yl) 4-[[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]butanoate has a molecular weight of 937.11 g/mol, XLogP of 9.24, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[[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]butanoate is sourced from PubChem (CID 157267424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).