dimethyl 3-[[2-[2-[2-[2-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate

C51H59N5O14 — CID 164956742

About dimethyl 3-[[2-[2-[2-[2-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate

dimethyl 3-[[2-[2-[2-[2-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate (PubChem CID 164956742) has the molecular formula C51H59N5O14 and a molecular weight of 966.05 g/mol. Its IUPAC name is dimethyl 3-[[2-[2-[2-[2-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate.

Molecular Properties

• Compound Name: dimethyl 3-[[2-[2-[2-[2-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate
• PubChem CID: 164956742
• Molecular Formula: C51H59N5O14
• Molecular Weight: 966.05 g/mol
• Exact Mass: 965.41
• IUPAC Name: dimethyl 3-[[2-[2-[2-[2-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate
• SMILES: C=C1C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5C=N6)cc(OCCOCCOCCOCC(=O)NC(CC(=O)OC)CC(=O)OC)c4)c(C)cc3C(=O)N2C1
• InChI: InChI=1S/C51H59N5O14/c1-31-13-37-24-52-42-22-44(33(3)15-40(42)50(60)55(37)26-31)69-28-34-16-35(29-70-46-23-43-41(21-45(46)62-4)51(61)56-27-32(2)14-38(56)25-53-43)18-39(17-34)68-12-11-66-8-7-65-9-10-67-30-47(57)54-36(19-48(58)63-5)20-49(59)64-6/h15-18,21-25,36-38H,1-2,7-14,19-20,26-30H2,3-6H3,(H,54,57)/t37-,38-/m0/s1
• InChIKey: QLIGXPARDLYWKF-UWXQCODUSA-N
• XLogP: 5.17
• TPSA: 211.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.05
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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 dimethyl 3-[[2-[2-[2-[2-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate?

The IUPAC name of dimethyl 3-[[2-[2-[2-[2-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate (CID 164956742) is dimethyl 3-[[2-[2-[2-[2-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate.

What is the SMILES notation for dimethyl 3-[[2-[2-[2-[2-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate?

The canonical SMILES for dimethyl 3-[[2-[2-[2-[2-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate is C=C1C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5C=N6)cc(OCCOCCOCCOCC(=O)NC(CC(=O)OC)CC(=O)OC)c4)c(C)cc3C(=O)N2C1.

What is the InChIKey of dimethyl 3-[[2-[2-[2-[2-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate?

The InChIKey is QLIGXPARDLYWKF-UWXQCODUSA-N. The full InChI is InChI=1S/C51H59N5O14/c1-31-13-37-24-52-42-22-44(33(3)15-40(42)50(60)55(37)26-31)69-28-34-16-35(29-70-46-23-43-41(21-45(46)62-4)51(61)56-27-32(2)14-38(56)25-53-43)18-39(17-34)68-12-11-66-8-7-65-9-10-67-30-47(57)54-36(19-48(58)63-5)20-49(59)64-6/h15-18,21-25,36-38H,1-2,7-14,19-20,26-30H2,3-6H3,(H,54,57)/t37-,38-/m0/s1.

What are the key properties of dimethyl 3-[[2-[2-[2-[2-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate?

dimethyl 3-[[2-[2-[2-[2-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate has a molecular weight of 966.05 g/mol, XLogP of 5.17, 24 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 3-[[2-[2-[2-[2-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate is sourced from PubChem (CID 164956742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).