2-[[3-[4-(3-aminopropylamino)butylamino]propyl-octylcarbamoyl]amino]-N-octylacetamide;2,2,2-trifluoroethaneperoxoic acid

C31H63F3N6O5 — CID 87559533

IUPAC2-[[3-[4-(3-aminopropylamino)butylamino]propyl-octylcarbamoyl]amino]-N-octylacetamide;2,2,2-trifluoroethaneperoxoic acid
SMILESCCCCCCCCNC(=O)CNC(=O)N(CCCCCCCC)CCCNCCCCNCCCN.O=C(OO)C(F)(F)F
InChIInChI=1S/C29H62N6O2.C2HF3O3/c1-3-5-7-9-11-13-24-33-28(36)27-34-29(37)35(25-16-12-10-8-6-4-2)26-18-23-32-21-15-14-20-31-22-17-19-30;3-2(4,5)1(6)8-7/h31-32H,3-27,30H2,1-2H3,(H,33,36)(H,34,37);7H
InChIKeyVAAQQZONYDDVEP-UHFFFAOYSA-N
MW656.88 g/mol
LogP5.10
Rot. Bonds28

About 2-[[3-[4-(3-aminopropylamino)butylamino]propyl-octylcarbamoyl]amino]-N-octylacetamide;2,2,2-trifluoroethaneperoxoic acid

2-[[3-[4-(3-aminopropylamino)butylamino]propyl-octylcarbamoyl]amino]-N-octylacetamide;2,2,2-trifluoroethaneperoxoic acid (PubChem CID 87559533) has the molecular formula C31H63F3N6O5 and a molecular weight of 656.88 g/mol. Its IUPAC name is 2-[[3-[4-(3-aminopropylamino)butylamino]propyl-octylcarbamoyl]amino]-N-octylacetamide;2,2,2-trifluoroethaneperoxoic acid.

Molecular Properties

Compound Name2-[[3-[4-(3-aminopropylamino)butylamino]propyl-octylcarbamoyl]amino]-N-octylacetamide;2,2,2-trifluoroethaneperoxoic acid
PubChem CID87559533
Molecular FormulaC31H63F3N6O5
Molecular Weight656.88 g/mol
Exact Mass656.48
IUPAC Name2-[[3-[4-(3-aminopropylamino)butylamino]propyl-octylcarbamoyl]amino]-N-octylacetamide;2,2,2-trifluoroethaneperoxoic acid
SMILESCCCCCCCCNC(=O)CNC(=O)N(CCCCCCCC)CCCNCCCCNCCCN.O=C(OO)C(F)(F)F
InChIInChI=1S/C29H62N6O2.C2HF3O3/c1-3-5-7-9-11-13-24-33-28(36)27-34-29(37)35(25-16-12-10-8-6-4-2)26-18-23-32-21-15-14-20-31-22-17-19-30;3-2(4,5)1(6)8-7/h31-32H,3-27,30H2,1-2H3,(H,33,36)(H,34,37);7H
InChIKeyVAAQQZONYDDVEP-UHFFFAOYSA-N
XLogP5.10
TPSA158.05 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.88
LogP ≤ 55.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(3-aminopropylamino)butylamino]propyl-octylcarbamoyl]amino]-N-octylacetamide;2,2,2-trifluoroethaneperoxoic acid?
The IUPAC name of 2-[[3-[4-(3-aminopropylamino)butylamino]propyl-octylcarbamoyl]amino]-N-octylacetamide;2,2,2-trifluoroethaneperoxoic acid (CID 87559533) is 2-[[3-[4-(3-aminopropylamino)butylamino]propyl-octylcarbamoyl]amino]-N-octylacetamide;2,2,2-trifluoroethaneperoxoic acid.
What is the SMILES notation for 2-[[3-[4-(3-aminopropylamino)butylamino]propyl-octylcarbamoyl]amino]-N-octylacetamide;2,2,2-trifluoroethaneperoxoic acid?
The canonical SMILES for 2-[[3-[4-(3-aminopropylamino)butylamino]propyl-octylcarbamoyl]amino]-N-octylacetamide;2,2,2-trifluoroethaneperoxoic acid is CCCCCCCCNC(=O)CNC(=O)N(CCCCCCCC)CCCNCCCCNCCCN.O=C(OO)C(F)(F)F.
What is the InChIKey of 2-[[3-[4-(3-aminopropylamino)butylamino]propyl-octylcarbamoyl]amino]-N-octylacetamide;2,2,2-trifluoroethaneperoxoic acid?
The InChIKey is VAAQQZONYDDVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H62N6O2.C2HF3O3/c1-3-5-7-9-11-13-24-33-28(36)27-34-29(37)35(25-16-12-10-8-6-4-2)26-18-23-32-21-15-14-20-31-22-17-19-30;3-2(4,5)1(6)8-7/h31-32H,3-27,30H2,1-2H3,(H,33,36)(H,34,37);7H.
What are the key properties of 2-[[3-[4-(3-aminopropylamino)butylamino]propyl-octylcarbamoyl]amino]-N-octylacetamide;2,2,2-trifluoroethaneperoxoic acid?
2-[[3-[4-(3-aminopropylamino)butylamino]propyl-octylcarbamoyl]amino]-N-octylacetamide;2,2,2-trifluoroethaneperoxoic acid has a molecular weight of 656.88 g/mol, XLogP of 5.10, 28 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(3-aminopropylamino)butylamino]propyl-octylcarbamoyl]amino]-N-octylacetamide;2,2,2-trifluoroethaneperoxoic acid is sourced from PubChem (CID 87559533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).