methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis[[(6aS,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]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate

C88H128N8O24S2 — CID 158205395

About methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis[[(6aS,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]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate

methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis[[(6aS,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]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 158205395) has the molecular formula C88H128N8O24S2 and a molecular weight of 1746.16 g/mol. Its IUPAC name is methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis[[(6aS,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]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis[[(6aS,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]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 158205395
• Molecular Formula: C88H128N8O24S2
• Molecular Weight: 1746.16 g/mol
• Exact Mass: 1744.85
• IUPAC Name: methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis[[(6aS,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]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: C/C=C1\C[C@H]2C=Nc3cc(OCc4cc(OCCN(C)CC(C)(C)SCC(=O)CCCOCCOCCOCCOCCC(=O)OC)cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)n4)c(OC)cc3C(=O)N2C1.COC(=O)CCOCCOCCOCCOCCCC(=O)CSC(C)(C)CN(C)CCOc1cc(CO)nc(CO)c1
• InChI: InChI=1S/C59H78N6O14S.C29H50N2O10S/c1-9-40-24-44-32-60-50-30-54(52(70-6)28-48(50)57(68)64(44)34-40)78-36-42-26-47(27-43(62-42)37-79-55-31-51-49(29-53(55)71-7)58(69)65-35-41(10-2)25-45(65)33-61-51)77-17-14-63(5)39-59(3,4)80-38-46(66)12-11-15-73-18-20-75-22-23-76-21-19-74-16-13-56(67)72-8;1-29(2,23-31(3)8-11-41-27-18-24(20-32)30-25(19-27)21-33)42-22-26(34)6-5-9-37-12-14-39-16-17-40-15-13-38-10-7-28(35)36-4/h9-10,26-33,44-45H,11-25,34-39H2,1-8H3;18-19,32-33H,5-17,20-23H2,1-4H3/b40-9+,41-10+;/t44-,45-;/m0./s1
• InChIKey: GBKZKVYEEOGYLX-XOXMQSKLSA-N
• XLogP: 9.68
• TPSA: 354.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 60
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1746.16
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'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-[5-[1-[2-[[2,6-bis[[(6aS,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]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis[[(6aS,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]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 158205395) is methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis[[(6aS,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]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis[[(6aS,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]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis[[(6aS,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]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate is C/C=C1\C[C@H]2C=Nc3cc(OCc4cc(OCCN(C)CC(C)(C)SCC(=O)CCCOCCOCCOCCOCCC(=O)OC)cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)n4)c(OC)cc3C(=O)N2C1.COC(=O)CCOCCOCCOCCOCCCC(=O)CSC(C)(C)CN(C)CCOc1cc(CO)nc(CO)c1.

What is the InChIKey of methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis[[(6aS,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]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is GBKZKVYEEOGYLX-XOXMQSKLSA-N. The full InChI is InChI=1S/C59H78N6O14S.C29H50N2O10S/c1-9-40-24-44-32-60-50-30-54(52(70-6)28-48(50)57(68)64(44)34-40)78-36-42-26-47(27-43(62-42)37-79-55-31-51-49(29-53(55)71-7)58(69)65-35-41(10-2)25-45(65)33-61-51)77-17-14-63(5)39-59(3,4)80-38-46(66)12-11-15-73-18-20-75-22-23-76-21-19-74-16-13-56(67)72-8;1-29(2,23-31(3)8-11-41-27-18-24(20-32)30-25(19-27)21-33)42-22-26(34)6-5-9-37-12-14-39-16-17-40-15-13-38-10-7-28(35)36-4/h9-10,26-33,44-45H,11-25,34-39H2,1-8H3;18-19,32-33H,5-17,20-23H2,1-4H3/b40-9+,41-10+;/t44-,45-;/m0./s1.

What are the key properties of methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis[[(6aS,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]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate?

methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis[[(6aS,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]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1746.16 g/mol, XLogP of 9.68, 60 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis[[(6aS,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]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate;methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 158205395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).