(2,5-dioxopyrrolidin-1-yl) 5-[5-[[2-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-6-[(8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-4-pyridinyl]oxy]-2-methylpentan-2-yl]sulfanylpentanoate

C57H59N5O10S — CID 158482950

About (2,5-dioxopyrrolidin-1-yl) 5-[5-[[2-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-6-[(8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-4-pyridinyl]oxy]-2-methylpentan-2-yl]sulfanylpentanoate

(2,5-dioxopyrrolidin-1-yl) 5-[5-[[2-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-6-[(8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-4-pyridinyl]oxy]-2-methylpentan-2-yl]sulfanylpentanoate (PubChem CID 158482950) has the molecular formula C57H59N5O10S and a molecular weight of 1006.19 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-[5-[[2-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-6-[(8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-4-pyridinyl]oxy]-2-methylpentan-2-yl]sulfanylpentanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 5-[5-[[2-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-6-[(8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-4-pyridinyl]oxy]-2-methylpentan-2-yl]sulfanylpentanoate
• PubChem CID: 158482950
• Molecular Formula: C57H59N5O10S
• Molecular Weight: 1006.19 g/mol
• Exact Mass: 1005.40
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 5-[5-[[2-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-6-[(8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-4-pyridinyl]oxy]-2-methylpentan-2-yl]sulfanylpentanoate
• SMILES: COc1cc2c(cc1OCc1cc(OCCCC(C)(C)SCCCCC(=O)ON3C(=O)CCC3=O)cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5CC3CC4)n1)N=C[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C57H59N5O10S/c1-35-24-44-36(17-18-41-25-37-12-5-7-14-47(37)60(41)55(44)66)27-49(35)70-33-39-28-43(69-22-11-21-57(2,3)73-23-10-9-16-54(65)72-62-52(63)19-20-53(62)64)29-40(59-39)34-71-51-31-46-45(30-50(51)68-4)56(67)61-42(32-58-46)26-38-13-6-8-15-48(38)61/h5-8,12-15,24,27-32,41-42H,9-11,16-23,25-26,33-34H2,1-4H3/t41?,42-/m0/s1
• InChIKey: HDAQTWPUOLBSMO-QWRJABQPSA-N
• XLogP: 9.81
• TPSA: 166.47 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.19
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[5-[[2-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-6-[(8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-4-pyridinyl]oxy]-2-methylpentan-2-yl]sulfanylpentanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[5-[[2-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-6-[(8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-4-pyridinyl]oxy]-2-methylpentan-2-yl]sulfanylpentanoate (CID 158482950) is (2,5-dioxopyrrolidin-1-yl) 5-[5-[[2-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-6-[(8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-4-pyridinyl]oxy]-2-methylpentan-2-yl]sulfanylpentanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 5-[5-[[2-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-6-[(8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-4-pyridinyl]oxy]-2-methylpentan-2-yl]sulfanylpentanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-[5-[[2-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-6-[(8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-4-pyridinyl]oxy]-2-methylpentan-2-yl]sulfanylpentanoate is COc1cc2c(cc1OCc1cc(OCCCC(C)(C)SCCCCC(=O)ON3C(=O)CCC3=O)cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5CC3CC4)n1)N=C[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 5-[5-[[2-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-6-[(8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-4-pyridinyl]oxy]-2-methylpentan-2-yl]sulfanylpentanoate?

The InChIKey is HDAQTWPUOLBSMO-QWRJABQPSA-N. The full InChI is InChI=1S/C57H59N5O10S/c1-35-24-44-36(17-18-41-25-37-12-5-7-14-47(37)60(41)55(44)66)27-49(35)70-33-39-28-43(69-22-11-21-57(2,3)73-23-10-9-16-54(65)72-62-52(63)19-20-53(62)64)29-40(59-39)34-71-51-31-46-45(30-50(51)68-4)56(67)61-42(32-58-46)26-38-13-6-8-15-48(38)61/h5-8,12-15,24,27-32,41-42H,9-11,16-23,25-26,33-34H2,1-4H3/t41?,42-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 5-[5-[[2-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-6-[(8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-4-pyridinyl]oxy]-2-methylpentan-2-yl]sulfanylpentanoate?

(2,5-dioxopyrrolidin-1-yl) 5-[5-[[2-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-6-[(8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-4-pyridinyl]oxy]-2-methylpentan-2-yl]sulfanylpentanoate has a molecular weight of 1006.19 g/mol, XLogP of 9.81, 19 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) 5-[5-[[2-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-6-[(8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-4-pyridinyl]oxy]-2-methylpentan-2-yl]sulfanylpentanoate is sourced from PubChem (CID 158482950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).