(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[2-[1-[2-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanylacetyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C62H80N8O16S — CID 154009458

About (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[2-[1-[2-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanylacetyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[2-[1-[2-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanylacetyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 154009458) has the molecular formula C62H80N8O16S and a molecular weight of 1225.43 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[2-[1-[2-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanylacetyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[2-[1-[2-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanylacetyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 154009458
• Molecular Formula: C62H80N8O16S
• Molecular Weight: 1225.43 g/mol
• Exact Mass: 1224.54
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[2-[1-[2-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanylacetyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: C/C=C1\CC2C=Nc3cc(OCc4cc(OCCN(C)CC(C)(C)SCC(=O)N(C)CCOCCOCCOCCOCCC(=O)ON5C(=O)CCC5=O)cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)CC5C=N6)n4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C62H80N8O16S/c1-9-41-25-45-33-63-50-31-54(52(77-7)29-48(50)60(75)68(45)35-41)84-37-43-27-47(28-44(65-43)38-85-55-32-51-49(30-53(55)78-8)61(76)69-36-42(10-2)26-46(69)34-64-51)83-18-14-66(5)40-62(3,4)87-39-58(73)67(6)15-17-80-20-22-82-24-23-81-21-19-79-16-13-59(74)86-70-56(71)11-12-57(70)72/h9-10,27-34,45-46H,11-26,35-40H2,1-8H3/b41-9+,42-10+
• InChIKey: JINNOSAPHNZKDB-KSUDFXSESA-N
• XLogP: 6.35
• TPSA: 248.53 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 33
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.43
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[2-[2-[2-[[2-[1-[2-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanylacetyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[2-[1-[2-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanylacetyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 154009458) is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[2-[1-[2-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanylacetyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[2-[1-[2-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanylacetyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[2-[1-[2-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanylacetyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is C/C=C1\CC2C=Nc3cc(OCc4cc(OCCN(C)CC(C)(C)SCC(=O)N(C)CCOCCOCCOCCOCCC(=O)ON5C(=O)CCC5=O)cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)CC5C=N6)n4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[2-[1-[2-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanylacetyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is JINNOSAPHNZKDB-KSUDFXSESA-N. The full InChI is InChI=1S/C62H80N8O16S/c1-9-41-25-45-33-63-50-31-54(52(77-7)29-48(50)60(75)68(45)35-41)84-37-43-27-47(28-44(65-43)38-85-55-32-51-49(30-53(55)78-8)61(76)69-36-42(10-2)26-46(69)34-64-51)83-18-14-66(5)40-62(3,4)87-39-58(73)67(6)15-17-80-20-22-82-24-23-81-21-19-79-16-13-59(74)86-70-56(71)11-12-57(70)72/h9-10,27-34,45-46H,11-26,35-40H2,1-8H3/b41-9+,42-10+.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[2-[1-[2-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanylacetyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[2-[1-[2-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanylacetyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1225.43 g/mol, XLogP of 6.35, 33 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[2-[1-[2-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanylacetyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 154009458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).