N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-pyridinyl]methyl-pyridin-2-ylamino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide

C57H67N9O11 — CID 166917060

About N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-pyridinyl]methyl-pyridin-2-ylamino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide

N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-pyridinyl]methyl-pyridin-2-ylamino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide (PubChem CID 166917060) has the molecular formula C57H67N9O11 and a molecular weight of 1054.21 g/mol. Its IUPAC name is N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-pyridinyl]methyl-pyridin-2-ylamino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide.

Molecular Properties

• Compound Name: N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-pyridinyl]methyl-pyridin-2-ylamino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide
• PubChem CID: 166917060
• Molecular Formula: C57H67N9O11
• Molecular Weight: 1054.21 g/mol
• Exact Mass: 1053.50
• IUPAC Name: N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-pyridinyl]methyl-pyridin-2-ylamino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide
• SMILES: COCCOCCOCC(=O)Nc1cccc(CN(Cc2cc(CN(Cc3cccc(NC(=O)COCCOCCOC)n3)c3ccccn3)cc(OCCCCN3C(=O)c4ccccc4C3=O)c2)Cc2ccccn2)n1
• InChI: InChI=1S/C57H67N9O11/c1-71-25-27-73-29-31-75-41-54(67)62-51-18-11-14-46(60-51)39-64(38-45-13-5-7-21-58-45)36-43-33-44(35-48(34-43)77-24-10-9-23-66-56(69)49-16-3-4-17-50(49)57(66)70)37-65(53-20-6-8-22-59-53)40-47-15-12-19-52(61-47)63-55(68)42-76-32-30-74-28-26-72-2/h3-8,11-22,33-35H,9-10,23-32,36-42H2,1-2H3,(H,60,62,67)(H,61,63,68)
• InChIKey: SWDRBMWLBWXPQC-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 218.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.21
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-pyridinyl]methyl-pyridin-2-ylamino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide?

The IUPAC name of N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-pyridinyl]methyl-pyridin-2-ylamino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide (CID 166917060) is N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-pyridinyl]methyl-pyridin-2-ylamino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide.

What is the SMILES notation for N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-pyridinyl]methyl-pyridin-2-ylamino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide?

The canonical SMILES for N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-pyridinyl]methyl-pyridin-2-ylamino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide is COCCOCCOCC(=O)Nc1cccc(CN(Cc2cc(CN(Cc3cccc(NC(=O)COCCOCCOC)n3)c3ccccn3)cc(OCCCCN3C(=O)c4ccccc4C3=O)c2)Cc2ccccn2)n1.

What is the InChIKey of N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-pyridinyl]methyl-pyridin-2-ylamino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide?

The InChIKey is SWDRBMWLBWXPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H67N9O11/c1-71-25-27-73-29-31-75-41-54(67)62-51-18-11-14-46(60-51)39-64(38-45-13-5-7-21-58-45)36-43-33-44(35-48(34-43)77-24-10-9-23-66-56(69)49-16-3-4-17-50(49)57(66)70)37-65(53-20-6-8-22-59-53)40-47-15-12-19-52(61-47)63-55(68)42-76-32-30-74-28-26-72-2/h3-8,11-22,33-35H,9-10,23-32,36-42H2,1-2H3,(H,60,62,67)(H,61,63,68).

What are the key properties of N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-pyridinyl]methyl-pyridin-2-ylamino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide?

N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-pyridinyl]methyl-pyridin-2-ylamino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide has a molecular weight of 1054.21 g/mol, XLogP of 6.37, 35 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-pyridinyl]methyl-pyridin-2-ylamino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide is sourced from PubChem (CID 166917060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).