[4-[[6-amino-2-[[2-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propane

C37H68N4O9 — CID 178057803

About [4-[[6-amino-2-[[2-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propane

[4-[[6-amino-2-[[2-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propane (PubChem CID 178057803) has the molecular formula C37H68N4O9 and a molecular weight of 712.97 g/mol. Its IUPAC name is [4-[[6-amino-2-[[2-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propane.

Molecular Properties

• Compound Name: [4-[[6-amino-2-[[2-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propane
• PubChem CID: 178057803
• Molecular Formula: C37H68N4O9
• Molecular Weight: 712.97 g/mol
• Exact Mass: 712.50
• IUPAC Name: [4-[[6-amino-2-[[2-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propane
• SMILES: CC.CCC.CCCCOCCOCCOCCOCCC(=O)NCC(=O)NC(CCCCN)C(=O)Nc1ccc(COC(=O)C(C)C)cc1
• InChI: InChI=1S/C32H54N4O9.C3H8.C2H6/c1-4-5-15-41-17-19-43-21-22-44-20-18-42-16-13-29(37)34-23-30(38)36-28(8-6-7-14-33)31(39)35-27-11-9-26(10-12-27)24-45-32(40)25(2)3;1-3-2;1-2/h9-12,25,28H,4-8,13-24,33H2,1-3H3,(H,34,37)(H,35,39)(H,36,38);3H2,1-2H3;1-2H3
• InChIKey: DDAZONXDVDBTTE-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 176.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.97
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
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 [4-[[6-amino-2-[[2-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propane?

The IUPAC name of [4-[[6-amino-2-[[2-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propane (CID 178057803) is [4-[[6-amino-2-[[2-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propane.

What is the SMILES notation for [4-[[6-amino-2-[[2-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propane?

The canonical SMILES for [4-[[6-amino-2-[[2-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propane is CC.CCC.CCCCOCCOCCOCCOCCC(=O)NCC(=O)NC(CCCCN)C(=O)Nc1ccc(COC(=O)C(C)C)cc1.

What is the InChIKey of [4-[[6-amino-2-[[2-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propane?

The InChIKey is DDAZONXDVDBTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N4O9.C3H8.C2H6/c1-4-5-15-41-17-19-43-21-22-44-20-18-42-16-13-29(37)34-23-30(38)36-28(8-6-7-14-33)31(39)35-27-11-9-26(10-12-27)24-45-32(40)25(2)3;1-3-2;1-2/h9-12,25,28H,4-8,13-24,33H2,1-3H3,(H,34,37)(H,35,39)(H,36,38);3H2,1-2H3;1-2H3.

What are the key properties of [4-[[6-amino-2-[[2-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propane?

[4-[[6-amino-2-[[2-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propane has a molecular weight of 712.97 g/mol, XLogP of 4.75, 27 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-amino-2-[[2-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propane is sourced from PubChem (CID 178057803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).