(2,5-dioxopyrrolidin-1-yl) 4-[[3-[1-[3-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aR,8E)-8-ethylidene-2-methyl-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]-N-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]anilino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate

C69H86N6O16S — CID 159763474

About (2,5-dioxopyrrolidin-1-yl) 4-[[3-[1-[3-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aR,8E)-8-ethylidene-2-methyl-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]-N-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]anilino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate

(2,5-dioxopyrrolidin-1-yl) 4-[[3-[1-[3-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aR,8E)-8-ethylidene-2-methyl-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]-N-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]anilino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate (PubChem CID 159763474) has the molecular formula C69H86N6O16S and a molecular weight of 1287.54 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[3-[1-[3-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aR,8E)-8-ethylidene-2-methyl-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]-N-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]anilino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[[3-[1-[3-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aR,8E)-8-ethylidene-2-methyl-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]-N-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]anilino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
• PubChem CID: 159763474
• Molecular Formula: C69H86N6O16S
• Molecular Weight: 1287.54 g/mol
• Exact Mass: 1286.58
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[[3-[1-[3-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aR,8E)-8-ethylidene-2-methyl-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]-N-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]anilino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
• SMILES: C/C=C1\C[C@H]2CCc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)cc(N(CC(C)(C)SC5CC(=O)N(CC6CCC(C(=O)ON7C(=O)CCC7=O)CC6)C5=O)C(=O)CCOCCOCCOCCOC)c4)c(C)cc3C(=O)N2C1
• InChI: InChI=1S/C69H86N6O16S/c1-8-44-28-51-15-14-50-32-57(43(3)26-54(50)65(80)71(51)37-44)89-40-47-27-48(41-90-59-34-56-55(33-58(59)85-7)66(81)72-38-45(9-2)29-53(72)36-70-56)31-52(30-47)74(61(76)18-19-86-22-23-88-25-24-87-21-20-84-6)42-69(4,5)92-60-35-64(79)73(67(60)82)39-46-10-12-49(13-11-46)68(83)91-75-62(77)16-17-63(75)78/h8-9,26-27,30-34,36,46,49,51,53,60H,10-25,28-29,35,37-42H2,1-7H3/b44-8+,45-9+/t46?,49?,51-,53+,60?/m1/s1
• InChIKey: NFEUNVRREBWXHM-IQEJTTTLSA-N
• XLogP: 8.62
• TPSA: 238.96 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1287.54
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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) 4-[[3-[1-[3-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aR,8E)-8-ethylidene-2-methyl-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]-N-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]anilino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[3-[1-[3-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aR,8E)-8-ethylidene-2-methyl-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]-N-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]anilino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate (CID 159763474) is (2,5-dioxopyrrolidin-1-yl) 4-[[3-[1-[3-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aR,8E)-8-ethylidene-2-methyl-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]-N-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]anilino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[3-[1-[3-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aR,8E)-8-ethylidene-2-methyl-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]-N-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]anilino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[3-[1-[3-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aR,8E)-8-ethylidene-2-methyl-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]-N-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]anilino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate is C/C=C1\C[C@H]2CCc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)cc(N(CC(C)(C)SC5CC(=O)N(CC6CCC(C(=O)ON7C(=O)CCC7=O)CC6)C5=O)C(=O)CCOCCOCCOCCOC)c4)c(C)cc3C(=O)N2C1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[3-[1-[3-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aR,8E)-8-ethylidene-2-methyl-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]-N-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]anilino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?

The InChIKey is NFEUNVRREBWXHM-IQEJTTTLSA-N. The full InChI is InChI=1S/C69H86N6O16S/c1-8-44-28-51-15-14-50-32-57(43(3)26-54(50)65(80)71(51)37-44)89-40-47-27-48(41-90-59-34-56-55(33-58(59)85-7)66(81)72-38-45(9-2)29-53(72)36-70-56)31-52(30-47)74(61(76)18-19-86-22-23-88-25-24-87-21-20-84-6)42-69(4,5)92-60-35-64(79)73(67(60)82)39-46-10-12-49(13-11-46)68(83)91-75-62(77)16-17-63(75)78/h8-9,26-27,30-34,36,46,49,51,53,60H,10-25,28-29,35,37-42H2,1-7H3/b44-8+,45-9+/t46?,49?,51-,53+,60?/m1/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[3-[1-[3-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aR,8E)-8-ethylidene-2-methyl-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]-N-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]anilino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?

(2,5-dioxopyrrolidin-1-yl) 4-[[3-[1-[3-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aR,8E)-8-ethylidene-2-methyl-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]-N-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]anilino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate has a molecular weight of 1287.54 g/mol, XLogP of 8.62, 28 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[[3-[1-[3-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aR,8E)-8-ethylidene-2-methyl-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]-N-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]anilino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 159763474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).