(6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-(hydroxymethyl)-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[methyl-[2-methyl-2-(2-oxopentylsulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-2-carbaldehyde;1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]pentan-3-one

C62H84N6O13S — CID 159576538

About (6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-(hydroxymethyl)-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[methyl-[2-methyl-2-(2-oxopentylsulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-2-carbaldehyde;1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]pentan-3-one

(6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-(hydroxymethyl)-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[methyl-[2-methyl-2-(2-oxopentylsulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-2-carbaldehyde;1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]pentan-3-one (PubChem CID 159576538) has the molecular formula C62H84N6O13S and a molecular weight of 1153.45 g/mol. Its IUPAC name is (6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-(hydroxymethyl)-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[methyl-[2-methyl-2-(2-oxopentylsulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-2-carbaldehyde;1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]pentan-3-one.

Molecular Properties

• Compound Name: (6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-(hydroxymethyl)-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[methyl-[2-methyl-2-(2-oxopentylsulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-2-carbaldehyde;1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]pentan-3-one
• PubChem CID: 159576538
• Molecular Formula: C62H84N6O13S
• Molecular Weight: 1153.45 g/mol
• Exact Mass: 1152.58
• IUPAC Name: (6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-(hydroxymethyl)-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[methyl-[2-methyl-2-(2-oxopentylsulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-2-carbaldehyde;1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]pentan-3-one
• SMILES: C/C=C1\C[C@H]2C=Nc3cc(OCc4cc(OCCN(C)CC(C)(C)SCC(=O)CCC)cc(COc5cc6c(cc5CO)C(=O)N5C/C(=C/C)C[C@H]5C=N6)n4)c(C=O)cc3C(=O)N2C1.CCOCCOCCOCCOCCC(=O)CC
• InChI: InChI=1S/C49H58N6O8S.C13H26O5/c1-7-10-39(58)29-64-49(4,5)30-53(6)11-12-61-40-17-35(27-62-45-19-43-41(15-33(45)25-56)47(59)54-23-31(8-2)13-37(54)21-50-43)52-36(18-40)28-63-46-20-44-42(16-34(46)26-57)48(60)55-24-32(9-3)14-38(55)22-51-44;1-3-13(14)5-6-16-9-10-18-12-11-17-8-7-15-4-2/h8-9,15-22,25,37-38,57H,7,10-14,23-24,26-30H2,1-6H3;3-12H2,1-2H3/b31-8+,32-9+;/t37-,38-;/m0./s1
• InChIKey: MILZTAWVBMPECM-JYRZSLCOSA-N
• XLogP: 8.93
• TPSA: 217.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.45
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-(hydroxymethyl)-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[methyl-[2-methyl-2-(2-oxopentylsulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-2-carbaldehyde;1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]pentan-3-one?

The IUPAC name of (6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-(hydroxymethyl)-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[methyl-[2-methyl-2-(2-oxopentylsulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-2-carbaldehyde;1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]pentan-3-one (CID 159576538) is (6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-(hydroxymethyl)-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[methyl-[2-methyl-2-(2-oxopentylsulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-2-carbaldehyde;1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]pentan-3-one.

What is the SMILES notation for (6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-(hydroxymethyl)-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[methyl-[2-methyl-2-(2-oxopentylsulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-2-carbaldehyde;1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]pentan-3-one?

The canonical SMILES for (6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-(hydroxymethyl)-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[methyl-[2-methyl-2-(2-oxopentylsulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-2-carbaldehyde;1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]pentan-3-one is C/C=C1\C[C@H]2C=Nc3cc(OCc4cc(OCCN(C)CC(C)(C)SCC(=O)CCC)cc(COc5cc6c(cc5CO)C(=O)N5C/C(=C/C)C[C@H]5C=N6)n4)c(C=O)cc3C(=O)N2C1.CCOCCOCCOCCOCCC(=O)CC.

What is the InChIKey of (6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-(hydroxymethyl)-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[methyl-[2-methyl-2-(2-oxopentylsulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-2-carbaldehyde;1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]pentan-3-one?

The InChIKey is MILZTAWVBMPECM-JYRZSLCOSA-N. The full InChI is InChI=1S/C49H58N6O8S.C13H26O5/c1-7-10-39(58)29-64-49(4,5)30-53(6)11-12-61-40-17-35(27-62-45-19-43-41(15-33(45)25-56)47(59)54-23-31(8-2)13-37(54)21-50-43)52-36(18-40)28-63-46-20-44-42(16-34(46)26-57)48(60)55-24-32(9-3)14-38(55)22-51-44;1-3-13(14)5-6-16-9-10-18-12-11-17-8-7-15-4-2/h8-9,15-22,25,37-38,57H,7,10-14,23-24,26-30H2,1-6H3;3-12H2,1-2H3/b31-8+,32-9+;/t37-,38-;/m0./s1.

What are the key properties of (6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-(hydroxymethyl)-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[methyl-[2-methyl-2-(2-oxopentylsulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-2-carbaldehyde;1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]pentan-3-one?

(6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-(hydroxymethyl)-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[methyl-[2-methyl-2-(2-oxopentylsulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-2-carbaldehyde;1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]pentan-3-one has a molecular weight of 1153.45 g/mol, XLogP of 8.93, 33 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,8E)-3-[[6-[[(6aS,8E)-8-ethylidene-2-(hydroxymethyl)-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-[2-[methyl-[2-methyl-2-(2-oxopentylsulfanyl)propyl]amino]ethoxy]-2-pyridinyl]methoxy]-8-ethylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-2-carbaldehyde;1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]pentan-3-one is sourced from PubChem (CID 159576538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).