methyl 4-[[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-5-[[[6-(2-oxoheptyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]methyl]benzoate

C58H72N8O5 — CID 163595303

About methyl 4-[[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-5-[[[6-(2-oxoheptyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]methyl]benzoate

methyl 4-[[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-5-[[[6-(2-oxoheptyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]methyl]benzoate (PubChem CID 163595303) has the molecular formula C58H72N8O5 and a molecular weight of 961.26 g/mol. Its IUPAC name is methyl 4-[[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-5-[[[6-(2-oxoheptyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-5-[[[6-(2-oxoheptyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]methyl]benzoate
• PubChem CID: 163595303
• Molecular Formula: C58H72N8O5
• Molecular Weight: 961.26 g/mol
• Exact Mass: 960.56
• IUPAC Name: methyl 4-[[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-5-[[[6-(2-oxoheptyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]methyl]benzoate
• SMILES: CCCCCC(=O)Cc1cccc(CN(Cc2cc(CN(Cc3ccccn3)Cc3cccc(NC(=O)CCCCC)n3)cc(OCCCCNCc3ccc(C(=O)OC)cc3)c2)Cc2ccccn2)n1
• InChI: InChI=1S/C58H72N8O5/c1-4-6-8-23-54(67)37-49-20-16-21-52(62-49)43-65(41-50-18-10-12-31-60-50)39-46-34-47(36-55(35-46)71-33-15-14-30-59-38-45-26-28-48(29-27-45)58(69)70-3)40-66(42-51-19-11-13-32-61-51)44-53-22-17-24-56(63-53)64-57(68)25-9-7-5-2/h10-13,16-22,24,26-29,31-32,34-36,59H,4-9,14-15,23,25,30,33,37-44H2,1-3H3,(H,63,64,68)
• InChIKey: RDFIAJVBEKZOPY-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 151.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.26
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-5-[[[6-(2-oxoheptyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]methyl]benzoate?

The IUPAC name of methyl 4-[[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-5-[[[6-(2-oxoheptyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]methyl]benzoate (CID 163595303) is methyl 4-[[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-5-[[[6-(2-oxoheptyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]methyl]benzoate.

What is the SMILES notation for methyl 4-[[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-5-[[[6-(2-oxoheptyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]methyl]benzoate?

The canonical SMILES for methyl 4-[[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-5-[[[6-(2-oxoheptyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]methyl]benzoate is CCCCCC(=O)Cc1cccc(CN(Cc2cc(CN(Cc3ccccn3)Cc3cccc(NC(=O)CCCCC)n3)cc(OCCCCNCc3ccc(C(=O)OC)cc3)c2)Cc2ccccn2)n1.

What is the InChIKey of methyl 4-[[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-5-[[[6-(2-oxoheptyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]methyl]benzoate?

The InChIKey is RDFIAJVBEKZOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H72N8O5/c1-4-6-8-23-54(67)37-49-20-16-21-52(62-49)43-65(41-50-18-10-12-31-60-50)39-46-34-47(36-55(35-46)71-33-15-14-30-59-38-45-26-28-48(29-27-45)58(69)70-3)40-66(42-51-19-11-13-32-61-51)44-53-22-17-24-56(63-53)64-57(68)25-9-7-5-2/h10-13,16-22,24,26-29,31-32,34-36,59H,4-9,14-15,23,25,30,33,37-44H2,1-3H3,(H,63,64,68).

What are the key properties of methyl 4-[[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-5-[[[6-(2-oxoheptyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]methyl]benzoate?

methyl 4-[[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-5-[[[6-(2-oxoheptyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]methyl]benzoate has a molecular weight of 961.26 g/mol, XLogP of 10.62, 32 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-5-[[[6-(2-oxoheptyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]methyl]benzoate is sourced from PubChem (CID 163595303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).