(2,5-dioxopyrrolidin-1-yl) 3-[2-[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]sulfanylethoxy]propanoate

C51H45N5O10S — CID 88917776

About (2,5-dioxopyrrolidin-1-yl) 3-[2-[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]sulfanylethoxy]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[2-[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]sulfanylethoxy]propanoate (PubChem CID 88917776) has the molecular formula C51H45N5O10S and a molecular weight of 920.01 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2-[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]sulfanylethoxy]propanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[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]sulfanylethoxy]propanoate
• PubChem CID: 88917776
• Molecular Formula: C51H45N5O10S
• Molecular Weight: 920.01 g/mol
• Exact Mass: 919.29
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[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]sulfanylethoxy]propanoate
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(SCCOCCC(=O)ON3C(=O)CCC3=O)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C51H45N5O10S/c1-30-17-38-40(52-26-35-21-33-7-3-5-9-42(33)54(35)50(38)60)24-44(30)64-28-31-18-32(20-37(19-31)67-16-15-63-14-13-49(59)66-56-47(57)11-12-48(56)58)29-65-46-25-41-39(23-45(46)62-2)51(61)55-36(27-53-41)22-34-8-4-6-10-43(34)55/h3-10,17-20,23-27,35-36H,11-16,21-22,28-29H2,1-2H3/t35-,36-/m0/s1
• InChIKey: WTKSAVQDWVVNQH-ZPGRZCPFSA-N
• XLogP: 7.84
• TPSA: 165.94 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.01
LogP ≤ 5	7.84
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) 3-[2-[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]sulfanylethoxy]propanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[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]sulfanylethoxy]propanoate (CID 88917776) is (2,5-dioxopyrrolidin-1-yl) 3-[2-[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]sulfanylethoxy]propanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2-[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]sulfanylethoxy]propanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2-[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]sulfanylethoxy]propanoate is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(SCCOCCC(=O)ON3C(=O)CCC3=O)c1)N=C[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[2-[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]sulfanylethoxy]propanoate?

The InChIKey is WTKSAVQDWVVNQH-ZPGRZCPFSA-N. The full InChI is InChI=1S/C51H45N5O10S/c1-30-17-38-40(52-26-35-21-33-7-3-5-9-42(33)54(35)50(38)60)24-44(30)64-28-31-18-32(20-37(19-31)67-16-15-63-14-13-49(59)66-56-47(57)11-12-48(56)58)29-65-46-25-41-39(23-45(46)62-2)51(61)55-36(27-53-41)22-34-8-4-6-10-43(34)55/h3-10,17-20,23-27,35-36H,11-16,21-22,28-29H2,1-2H3/t35-,36-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2-[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]sulfanylethoxy]propanoate?

(2,5-dioxopyrrolidin-1-yl) 3-[2-[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]sulfanylethoxy]propanoate has a molecular weight of 920.01 g/mol, XLogP of 7.84, 15 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) 3-[2-[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]sulfanylethoxy]propanoate is sourced from PubChem (CID 88917776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).