methyl 3-[2-[2-[2-[2-[[2-[1-[2-[[2-[[(6aS)-8-ethylidene-2-formyl-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS)-8-ethylidene-2-(hydroxymethyl)-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

C59H77N7O14S — CID 123634908

About methyl 3-[2-[2-[2-[2-[[2-[1-[2-[[2-[[(6aS)-8-ethylidene-2-formyl-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS)-8-ethylidene-2-(hydroxymethyl)-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

methyl 3-[2-[2-[2-[2-[[2-[1-[2-[[2-[[(6aS)-8-ethylidene-2-formyl-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS)-8-ethylidene-2-(hydroxymethyl)-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 123634908) has the molecular formula C59H77N7O14S and a molecular weight of 1140.37 g/mol. Its IUPAC name is methyl 3-[2-[2-[2-[2-[[2-[1-[2-[[2-[[(6aS)-8-ethylidene-2-formyl-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS)-8-ethylidene-2-(hydroxymethyl)-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: methyl 3-[2-[2-[2-[2-[[2-[1-[2-[[2-[[(6aS)-8-ethylidene-2-formyl-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS)-8-ethylidene-2-(hydroxymethyl)-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: 123634908
• Molecular Formula: C59H77N7O14S
• Molecular Weight: 1140.37 g/mol
• Exact Mass: 1139.52
• IUPAC Name: methyl 3-[2-[2-[2-[2-[[2-[1-[2-[[2-[[(6aS)-8-ethylidene-2-formyl-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS)-8-ethylidene-2-(hydroxymethyl)-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: CC=C1C[C@H]2C=Nc3cc(OCc4cc(OCCN(C)CC(C)(C)SCC(=O)N(C)CCOCCOCCOCCOCCC(=O)OC)cc(COc5cc6c(cc5CO)C(=O)N5CC(=CC)C[C@H]5C=N6)n4)c(C=O)cc3C(=O)N2C1
• InChI: InChI=1S/C59H77N7O14S/c1-8-40-22-46-30-60-51-28-53(42(34-67)24-49(51)57(71)65(46)32-40)79-36-44-26-48(27-45(62-44)37-80-54-29-52-50(25-43(54)35-68)58(72)66-33-41(9-2)23-47(66)31-61-52)78-15-11-63(5)39-59(3,4)81-38-55(69)64(6)12-14-75-17-19-77-21-20-76-18-16-74-13-10-56(70)73-7/h8-9,24-31,34,46-47,68H,10-23,32-33,35-39H2,1-7H3/t46-,47-/m0/s1
• InChIKey: FGNQKMMOLYMSPM-MVRBIKRMSA-N
• XLogP: 6.21
• TPSA: 229.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1140.37
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

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 methyl 3-[2-[2-[2-[2-[[2-[1-[2-[[2-[[(6aS)-8-ethylidene-2-formyl-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS)-8-ethylidene-2-(hydroxymethyl)-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 methyl 3-[2-[2-[2-[2-[[2-[1-[2-[[2-[[(6aS)-8-ethylidene-2-formyl-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS)-8-ethylidene-2-(hydroxymethyl)-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 123634908) is methyl 3-[2-[2-[2-[2-[[2-[1-[2-[[2-[[(6aS)-8-ethylidene-2-formyl-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS)-8-ethylidene-2-(hydroxymethyl)-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 methyl 3-[2-[2-[2-[2-[[2-[1-[2-[[2-[[(6aS)-8-ethylidene-2-formyl-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS)-8-ethylidene-2-(hydroxymethyl)-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 methyl 3-[2-[2-[2-[2-[[2-[1-[2-[[2-[[(6aS)-8-ethylidene-2-formyl-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS)-8-ethylidene-2-(hydroxymethyl)-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 CC=C1C[C@H]2C=Nc3cc(OCc4cc(OCCN(C)CC(C)(C)SCC(=O)N(C)CCOCCOCCOCCOCCC(=O)OC)cc(COc5cc6c(cc5CO)C(=O)N5CC(=CC)C[C@H]5C=N6)n4)c(C=O)cc3C(=O)N2C1.

What is the InChIKey of methyl 3-[2-[2-[2-[2-[[2-[1-[2-[[2-[[(6aS)-8-ethylidene-2-formyl-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS)-8-ethylidene-2-(hydroxymethyl)-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 FGNQKMMOLYMSPM-MVRBIKRMSA-N. The full InChI is InChI=1S/C59H77N7O14S/c1-8-40-22-46-30-60-51-28-53(42(34-67)24-49(51)57(71)65(46)32-40)79-36-44-26-48(27-45(62-44)37-80-54-29-52-50(25-43(54)35-68)58(72)66-33-41(9-2)23-47(66)31-61-52)78-15-11-63(5)39-59(3,4)81-38-55(69)64(6)12-14-75-17-19-77-21-20-76-18-16-74-13-10-56(70)73-7/h8-9,24-31,34,46-47,68H,10-23,32-33,35-39H2,1-7H3/t46-,47-/m0/s1.

What are the key properties of methyl 3-[2-[2-[2-[2-[[2-[1-[2-[[2-[[(6aS)-8-ethylidene-2-formyl-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS)-8-ethylidene-2-(hydroxymethyl)-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?

methyl 3-[2-[2-[2-[2-[[2-[1-[2-[[2-[[(6aS)-8-ethylidene-2-formyl-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS)-8-ethylidene-2-(hydroxymethyl)-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 1140.37 g/mol, XLogP of 6.21, 32 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[2-[2-[2-[[2-[1-[2-[[2-[[(6aS)-8-ethylidene-2-formyl-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS)-8-ethylidene-2-(hydroxymethyl)-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 123634908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).