(2,5-dioxopyrrolidin-1-yl) 4-[[1-[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]-N-methylanilino]-2-methylpropan-2-yl]disulfanyl]pentanoate

C57H59N5O9S2 — CID 146982737

About (2,5-dioxopyrrolidin-1-yl) 4-[[1-[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]-N-methylanilino]-2-methylpropan-2-yl]disulfanyl]pentanoate

(2,5-dioxopyrrolidin-1-yl) 4-[[1-[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]-N-methylanilino]-2-methylpropan-2-yl]disulfanyl]pentanoate (PubChem CID 146982737) has the molecular formula C57H59N5O9S2 and a molecular weight of 1022.26 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[1-[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]-N-methylanilino]-2-methylpropan-2-yl]disulfanyl]pentanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[[1-[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]-N-methylanilino]-2-methylpropan-2-yl]disulfanyl]pentanoate
• PubChem CID: 146982737
• Molecular Formula: C57H59N5O9S2
• Molecular Weight: 1022.26 g/mol
• Exact Mass: 1021.38
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[[1-[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]-N-methylanilino]-2-methylpropan-2-yl]disulfanyl]pentanoate
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3CC4)cc(N(C)CC(C)(C)SSC(C)CCC(=O)ON3C(=O)CCC3=O)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C57H59N5O9S2/c1-34-21-44-38(16-17-41-25-39-11-7-9-13-47(39)60(41)55(44)66)27-49(34)69-31-36-22-37(24-42(23-36)59(5)33-57(3,4)73-72-35(2)15-20-54(65)71-62-52(63)18-19-53(62)64)32-70-51-29-46-45(28-50(51)68-6)56(67)61-43(30-58-46)26-40-12-8-10-14-48(40)61/h7-14,21-24,27-30,35,41,43H,15-20,25-26,31-33H2,1-6H3/t35?,41-,43+/m1/s1
• InChIKey: AOQFAFVPILYHII-RBSURRIHSA-N
• XLogP: 10.34
• TPSA: 147.59 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.26
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-[[1-[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]-N-methylanilino]-2-methylpropan-2-yl]disulfanyl]pentanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[1-[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]-N-methylanilino]-2-methylpropan-2-yl]disulfanyl]pentanoate (CID 146982737) is (2,5-dioxopyrrolidin-1-yl) 4-[[1-[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]-N-methylanilino]-2-methylpropan-2-yl]disulfanyl]pentanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[1-[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]-N-methylanilino]-2-methylpropan-2-yl]disulfanyl]pentanoate?

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

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[1-[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]-N-methylanilino]-2-methylpropan-2-yl]disulfanyl]pentanoate?

The InChIKey is AOQFAFVPILYHII-RBSURRIHSA-N. The full InChI is InChI=1S/C57H59N5O9S2/c1-34-21-44-38(16-17-41-25-39-11-7-9-13-47(39)60(41)55(44)66)27-49(34)69-31-36-22-37(24-42(23-36)59(5)33-57(3,4)73-72-35(2)15-20-54(65)71-62-52(63)18-19-53(62)64)32-70-51-29-46-45(28-50(51)68-6)56(67)61-43(30-58-46)26-40-12-8-10-14-48(40)61/h7-14,21-24,27-30,35,41,43H,15-20,25-26,31-33H2,1-6H3/t35?,41-,43+/m1/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[1-[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]-N-methylanilino]-2-methylpropan-2-yl]disulfanyl]pentanoate?

(2,5-dioxopyrrolidin-1-yl) 4-[[1-[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]-N-methylanilino]-2-methylpropan-2-yl]disulfanyl]pentanoate has a molecular weight of 1022.26 g/mol, XLogP of 10.34, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[[1-[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]-N-methylanilino]-2-methylpropan-2-yl]disulfanyl]pentanoate is sourced from PubChem (CID 146982737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).