[2-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate

C39H68N4O13 — CID 177216854

About [2-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate

[2-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate (PubChem CID 177216854) has the molecular formula C39H68N4O13 and a molecular weight of 800.99 g/mol. Its IUPAC name is [2-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate
• PubChem CID: 177216854
• Molecular Formula: C39H68N4O13
• Molecular Weight: 800.99 g/mol
• Exact Mass: 800.48
• IUPAC Name: [2-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate
• SMILES: CNC(C(=O)NCC(=O)Nc1ccc(COC(=O)C(C)C)c(CN(C)C(=O)CCOCCOCCOCCOCCOCCOCCOCCOC)c1)C(C)C
• InChI: InChI=1S/C39H68N4O13/c1-30(2)37(40-5)38(46)41-27-35(44)42-34-9-8-32(29-56-39(47)31(3)4)33(26-34)28-43(6)36(45)10-11-49-14-15-51-18-19-53-22-23-55-25-24-54-21-20-52-17-16-50-13-12-48-7/h8-9,26,30-31,37,40H,10-25,27-29H2,1-7H3,(H,41,46)(H,42,44)
• InChIKey: JCHJHYIEMGWTGE-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 190.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 35
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.99
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate?

The IUPAC name of [2-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate (CID 177216854) is [2-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate.

What is the SMILES notation for [2-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate?

The canonical SMILES for [2-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate is CNC(C(=O)NCC(=O)Nc1ccc(COC(=O)C(C)C)c(CN(C)C(=O)CCOCCOCCOCCOCCOCCOCCOCCOC)c1)C(C)C.

What is the InChIKey of [2-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate?

The InChIKey is JCHJHYIEMGWTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H68N4O13/c1-30(2)37(40-5)38(46)41-27-35(44)42-34-9-8-32(29-56-39(47)31(3)4)33(26-34)28-43(6)36(45)10-11-49-14-15-51-18-19-53-22-23-55-25-24-54-21-20-52-17-16-50-13-12-48-7/h8-9,26,30-31,37,40H,10-25,27-29H2,1-7H3,(H,41,46)(H,42,44).

What are the key properties of [2-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate?

[2-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate has a molecular weight of 800.99 g/mol, XLogP of 1.80, 35 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 177216854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).