3-[2-[bis[3-oxo-3-(tridecylamino)propyl]amino]ethyl-[3-oxo-3-(tridecylamino)propyl]amino]-N-dodecylpropanamide

C65H130N6O4 — CID 58105724

IUPAC3-[2-[bis[3-oxo-3-(tridecylamino)propyl]amino]ethyl-[3-oxo-3-(tridecylamino)propyl]amino]-N-dodecylpropanamide
SMILESCCCCCCCCCCCCCNC(=O)CCN(CCC(=O)NCCCCCCCCCCCC)CCN(CCC(=O)NCCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCCC
InChIInChI=1S/C65H130N6O4/c1-5-9-13-17-21-25-29-33-37-41-45-53-67-63(73)49-57-70(56-48-62(72)66-52-44-40-36-32-28-24-20-16-12-8-4)60-61-71(58-50-64(74)68-54-46-42-38-34-30-26-22-18-14-10-6-2)59-51-65(75)69-55-47-43-39-35-31-27-23-19-15-11-7-3/h5-61H2,1-4H3,(H,66,72)(H,67,73)(H,68,74)(H,69,75)
InChIKeyYLZBUXOLAFAAAV-UHFFFAOYSA-N
MW1059.79 g/mol
LogP16.47
Rot. Bonds62

About 3-[2-[bis[3-oxo-3-(tridecylamino)propyl]amino]ethyl-[3-oxo-3-(tridecylamino)propyl]amino]-N-dodecylpropanamide

3-[2-[bis[3-oxo-3-(tridecylamino)propyl]amino]ethyl-[3-oxo-3-(tridecylamino)propyl]amino]-N-dodecylpropanamide (PubChem CID 58105724) has the molecular formula C65H130N6O4 and a molecular weight of 1059.79 g/mol. Its IUPAC name is 3-[2-[bis[3-oxo-3-(tridecylamino)propyl]amino]ethyl-[3-oxo-3-(tridecylamino)propyl]amino]-N-dodecylpropanamide.

Molecular Properties

Compound Name3-[2-[bis[3-oxo-3-(tridecylamino)propyl]amino]ethyl-[3-oxo-3-(tridecylamino)propyl]amino]-N-dodecylpropanamide
PubChem CID58105724
Molecular FormulaC65H130N6O4
Molecular Weight1059.79 g/mol
Exact Mass1059.02
IUPAC Name3-[2-[bis[3-oxo-3-(tridecylamino)propyl]amino]ethyl-[3-oxo-3-(tridecylamino)propyl]amino]-N-dodecylpropanamide
SMILESCCCCCCCCCCCCCNC(=O)CCN(CCC(=O)NCCCCCCCCCCCC)CCN(CCC(=O)NCCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCCC
InChIInChI=1S/C65H130N6O4/c1-5-9-13-17-21-25-29-33-37-41-45-53-67-63(73)49-57-70(56-48-62(72)66-52-44-40-36-32-28-24-20-16-12-8-4)60-61-71(58-50-64(74)68-54-46-42-38-34-30-26-22-18-14-10-6-2)59-51-65(75)69-55-47-43-39-35-31-27-23-19-15-11-7-3/h5-61H2,1-4H3,(H,66,72)(H,67,73)(H,68,74)(H,69,75)
InChIKeyYLZBUXOLAFAAAV-UHFFFAOYSA-N
XLogP16.47
TPSA122.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds62
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.79
LogP ≤ 516.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-decylpropanamide
CID 118180367
3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
CID 46241399
3-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[2-[[3-(dodecylamino)-3-oxopropyl]-[3-oxo-3-(tridecylamino)propyl]amino]ethyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide
CID 139468441
3-(dibutylamino)-N-dodecylpropanamide
CID 123574973
3-[3-[2-[3-[bis[3-oxo-3-(undecylamino)propyl]amino]propyl-propylamino]ethyl-propylamino]propyl-[3-oxo-3-(undecylamino)propyl]amino]-N-undecylpropanamide
CID 168851386
3-[bis[3-[3-(didodecylamino)propylamino]-3-oxopropyl]amino]-N-[3-(didodecylamino)propyl]propanamide
CID 174289694
3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide
CID 58040549
3-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethyl-(6-oxononadecyl)amino]-N-dodecylpropanamide
CID 58498189
3-[2-[bis(3-oxohexadecyl)amino]ethyl-propylamino]-N-dodecylpropanamide
CID 158009319
N-dodecyl-3-[hexyl(2-hydroxyethyl)amino]propanamide
CID 58105400
3-[4-hydroxybutyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
CID 58105445
N'-[4-(dibutylamino)butyl]-N-dodecylbutanediamide
CID 146463199

Frequently Asked Questions

What is the IUPAC name of 3-[2-[bis[3-oxo-3-(tridecylamino)propyl]amino]ethyl-[3-oxo-3-(tridecylamino)propyl]amino]-N-dodecylpropanamide?
The IUPAC name of 3-[2-[bis[3-oxo-3-(tridecylamino)propyl]amino]ethyl-[3-oxo-3-(tridecylamino)propyl]amino]-N-dodecylpropanamide (CID 58105724) is 3-[2-[bis[3-oxo-3-(tridecylamino)propyl]amino]ethyl-[3-oxo-3-(tridecylamino)propyl]amino]-N-dodecylpropanamide.
What is the SMILES notation for 3-[2-[bis[3-oxo-3-(tridecylamino)propyl]amino]ethyl-[3-oxo-3-(tridecylamino)propyl]amino]-N-dodecylpropanamide?
The canonical SMILES for 3-[2-[bis[3-oxo-3-(tridecylamino)propyl]amino]ethyl-[3-oxo-3-(tridecylamino)propyl]amino]-N-dodecylpropanamide is CCCCCCCCCCCCCNC(=O)CCN(CCC(=O)NCCCCCCCCCCCC)CCN(CCC(=O)NCCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCCC.
What is the InChIKey of 3-[2-[bis[3-oxo-3-(tridecylamino)propyl]amino]ethyl-[3-oxo-3-(tridecylamino)propyl]amino]-N-dodecylpropanamide?
The InChIKey is YLZBUXOLAFAAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H130N6O4/c1-5-9-13-17-21-25-29-33-37-41-45-53-67-63(73)49-57-70(56-48-62(72)66-52-44-40-36-32-28-24-20-16-12-8-4)60-61-71(58-50-64(74)68-54-46-42-38-34-30-26-22-18-14-10-6-2)59-51-65(75)69-55-47-43-39-35-31-27-23-19-15-11-7-3/h5-61H2,1-4H3,(H,66,72)(H,67,73)(H,68,74)(H,69,75).
What are the key properties of 3-[2-[bis[3-oxo-3-(tridecylamino)propyl]amino]ethyl-[3-oxo-3-(tridecylamino)propyl]amino]-N-dodecylpropanamide?
3-[2-[bis[3-oxo-3-(tridecylamino)propyl]amino]ethyl-[3-oxo-3-(tridecylamino)propyl]amino]-N-dodecylpropanamide has a molecular weight of 1059.79 g/mol, XLogP of 16.47, 62 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[bis[3-oxo-3-(tridecylamino)propyl]amino]ethyl-[3-oxo-3-(tridecylamino)propyl]amino]-N-dodecylpropanamide is sourced from PubChem (CID 58105724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).