6-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]-2-[3-(2-ethoxyethoxy)propanoylamino]hexanamide;2-methoxyethanamine;propanamide;2,2,2-trifluoroacetic acid

C39H78F3N7O16 — CID 171621224

About 6-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]-2-[3-(2-ethoxyethoxy)propanoylamino]hexanamide;2-methoxyethanamine;propanamide;2,2,2-trifluoroacetic acid

6-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]-2-[3-(2-ethoxyethoxy)propanoylamino]hexanamide;2-methoxyethanamine;propanamide;2,2,2-trifluoroacetic acid (PubChem CID 171621224) has the molecular formula C39H78F3N7O16 and a molecular weight of 958.08 g/mol. Its IUPAC name is 6-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]-2-[3-(2-ethoxyethoxy)propanoylamino]hexanamide;2-methoxyethanamine;propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]-2-[3-(2-ethoxyethoxy)propanoylamino]hexanamide;2-methoxyethanamine;propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 171621224
• Molecular Formula: C39H78F3N7O16
• Molecular Weight: 958.08 g/mol
• Exact Mass: 957.55
• IUPAC Name: 6-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]-2-[3-(2-ethoxyethoxy)propanoylamino]hexanamide;2-methoxyethanamine;propanamide;2,2,2-trifluoroacetic acid
• SMILES: CCC(N)=O.CCOCCOCCC(=O)NC(CCCCNC(=O)CCOCCOCCOCCN)C(=O)NCCOCCOCCOCCC(N)=O.COCCN.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H61N5O12.C3H9NO.C3H7NO.C2HF3O2/c1-2-41-17-18-44-14-8-30(39)36-27(31(40)35-11-16-46-22-26-48-23-19-42-12-6-28(33)37)5-3-4-10-34-29(38)7-13-43-20-24-47-25-21-45-15-9-32;1-5-3-2-4;1-2-3(4)5;3-2(4,5)1(6)7/h27H,2-26,32H2,1H3,(H2,33,37)(H,34,38)(H,35,40)(H,36,39);2-4H2,1H3;2H2,1H3,(H2,4,5);(H,6,7)
• InChIKey: QXTHHSPFHXQOEJ-UHFFFAOYSA-N
• XLogP: -1.25
• TPSA: 345.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 40
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.08
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]-2-[3-(2-ethoxyethoxy)propanoylamino]hexanamide;2-methoxyethanamine;propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]-2-[3-(2-ethoxyethoxy)propanoylamino]hexanamide;2-methoxyethanamine;propanamide;2,2,2-trifluoroacetic acid (CID 171621224) is 6-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]-2-[3-(2-ethoxyethoxy)propanoylamino]hexanamide;2-methoxyethanamine;propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]-2-[3-(2-ethoxyethoxy)propanoylamino]hexanamide;2-methoxyethanamine;propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]-2-[3-(2-ethoxyethoxy)propanoylamino]hexanamide;2-methoxyethanamine;propanamide;2,2,2-trifluoroacetic acid is CCC(N)=O.CCOCCOCCC(=O)NC(CCCCNC(=O)CCOCCOCCOCCN)C(=O)NCCOCCOCCOCCC(N)=O.COCCN.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]-2-[3-(2-ethoxyethoxy)propanoylamino]hexanamide;2-methoxyethanamine;propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is QXTHHSPFHXQOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61N5O12.C3H9NO.C3H7NO.C2HF3O2/c1-2-41-17-18-44-14-8-30(39)36-27(31(40)35-11-16-46-22-26-48-23-19-42-12-6-28(33)37)5-3-4-10-34-29(38)7-13-43-20-24-47-25-21-45-15-9-32;1-5-3-2-4;1-2-3(4)5;3-2(4,5)1(6)7/h27H,2-26,32H2,1H3,(H2,33,37)(H,34,38)(H,35,40)(H,36,39);2-4H2,1H3;2H2,1H3,(H2,4,5);(H,6,7).

What are the key properties of 6-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]-2-[3-(2-ethoxyethoxy)propanoylamino]hexanamide;2-methoxyethanamine;propanamide;2,2,2-trifluoroacetic acid?

6-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]-2-[3-(2-ethoxyethoxy)propanoylamino]hexanamide;2-methoxyethanamine;propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 958.08 g/mol, XLogP of -1.25, 40 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]-2-[3-(2-ethoxyethoxy)propanoylamino]hexanamide;2-methoxyethanamine;propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171621224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).