N-[6-[2-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[benzyl-[[6-(hexanoylamino)-2-pyridinyl]methyl]amino]methyl]phenyl]methyl]-3-pyridin-2-ylpropyl]-2-pyridinyl]hexanamide

C52H69N7O5 — CID 162510041

About N-[6-[2-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[benzyl-[[6-(hexanoylamino)-2-pyridinyl]methyl]amino]methyl]phenyl]methyl]-3-pyridin-2-ylpropyl]-2-pyridinyl]hexanamide

N-[6-[2-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[benzyl-[[6-(hexanoylamino)-2-pyridinyl]methyl]amino]methyl]phenyl]methyl]-3-pyridin-2-ylpropyl]-2-pyridinyl]hexanamide (PubChem CID 162510041) has the molecular formula C52H69N7O5 and a molecular weight of 872.17 g/mol. Its IUPAC name is N-[6-[2-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[benzyl-[[6-(hexanoylamino)-2-pyridinyl]methyl]amino]methyl]phenyl]methyl]-3-pyridin-2-ylpropyl]-2-pyridinyl]hexanamide.

Molecular Properties

• Compound Name: N-[6-[2-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[benzyl-[[6-(hexanoylamino)-2-pyridinyl]methyl]amino]methyl]phenyl]methyl]-3-pyridin-2-ylpropyl]-2-pyridinyl]hexanamide
• PubChem CID: 162510041
• Molecular Formula: C52H69N7O5
• Molecular Weight: 872.17 g/mol
• Exact Mass: 871.54
• IUPAC Name: N-[6-[2-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[benzyl-[[6-(hexanoylamino)-2-pyridinyl]methyl]amino]methyl]phenyl]methyl]-3-pyridin-2-ylpropyl]-2-pyridinyl]hexanamide
• SMILES: CCCCCC(=O)Nc1cccc(CC(Cc2cc(CN(Cc3ccccc3)Cc3cccc(NC(=O)CCCCC)n3)cc(OCCOCCOCCN)c2)Cc2ccccn2)n1
• InChI: InChI=1S/C52H69N7O5/c1-3-5-8-23-51(60)57-49-21-14-19-46(55-49)35-43(34-45-18-12-13-26-54-45)32-42-33-44(37-48(36-42)64-31-30-63-29-28-62-27-25-53)39-59(38-41-16-10-7-11-17-41)40-47-20-15-22-50(56-47)58-52(61)24-9-6-4-2/h7,10-22,26,33,36-37,43H,3-6,8-9,23-25,27-32,34-35,38-40,53H2,1-2H3,(H,55,57,60)(H,56,58,61)
• InChIKey: DGPJVIPRXCTRFR-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 153.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.17
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[benzyl-[[6-(hexanoylamino)-2-pyridinyl]methyl]amino]methyl]phenyl]methyl]-3-pyridin-2-ylpropyl]-2-pyridinyl]hexanamide?

The IUPAC name of N-[6-[2-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[benzyl-[[6-(hexanoylamino)-2-pyridinyl]methyl]amino]methyl]phenyl]methyl]-3-pyridin-2-ylpropyl]-2-pyridinyl]hexanamide (CID 162510041) is N-[6-[2-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[benzyl-[[6-(hexanoylamino)-2-pyridinyl]methyl]amino]methyl]phenyl]methyl]-3-pyridin-2-ylpropyl]-2-pyridinyl]hexanamide.

What is the SMILES notation for N-[6-[2-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[benzyl-[[6-(hexanoylamino)-2-pyridinyl]methyl]amino]methyl]phenyl]methyl]-3-pyridin-2-ylpropyl]-2-pyridinyl]hexanamide?

The canonical SMILES for N-[6-[2-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[benzyl-[[6-(hexanoylamino)-2-pyridinyl]methyl]amino]methyl]phenyl]methyl]-3-pyridin-2-ylpropyl]-2-pyridinyl]hexanamide is CCCCCC(=O)Nc1cccc(CC(Cc2cc(CN(Cc3ccccc3)Cc3cccc(NC(=O)CCCCC)n3)cc(OCCOCCOCCN)c2)Cc2ccccn2)n1.

What is the InChIKey of N-[6-[2-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[benzyl-[[6-(hexanoylamino)-2-pyridinyl]methyl]amino]methyl]phenyl]methyl]-3-pyridin-2-ylpropyl]-2-pyridinyl]hexanamide?

The InChIKey is DGPJVIPRXCTRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H69N7O5/c1-3-5-8-23-51(60)57-49-21-14-19-46(55-49)35-43(34-45-18-12-13-26-54-45)32-42-33-44(37-48(36-42)64-31-30-63-29-28-62-27-25-53)39-59(38-41-16-10-7-11-17-41)40-47-20-15-22-50(56-47)58-52(61)24-9-6-4-2/h7,10-22,26,33,36-37,43H,3-6,8-9,23-25,27-32,34-35,38-40,53H2,1-2H3,(H,55,57,60)(H,56,58,61).

What are the key properties of N-[6-[2-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[benzyl-[[6-(hexanoylamino)-2-pyridinyl]methyl]amino]methyl]phenyl]methyl]-3-pyridin-2-ylpropyl]-2-pyridinyl]hexanamide?

N-[6-[2-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[benzyl-[[6-(hexanoylamino)-2-pyridinyl]methyl]amino]methyl]phenyl]methyl]-3-pyridin-2-ylpropyl]-2-pyridinyl]hexanamide has a molecular weight of 872.17 g/mol, XLogP of 9.13, 31 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[benzyl-[[6-(hexanoylamino)-2-pyridinyl]methyl]amino]methyl]phenyl]methyl]-3-pyridin-2-ylpropyl]-2-pyridinyl]hexanamide is sourced from PubChem (CID 162510041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).