3-[2-[bis(3-oxohexadecyl)amino]ethyl-propylamino]-N-dodecylpropanamide

C52H103N3O3 — CID 158009319

IUPAC3-[2-[bis(3-oxohexadecyl)amino]ethyl-propylamino]-N-dodecylpropanamide
SMILESCCCCCCCCCCCCCC(=O)CCN(CCC(=O)CCCCCCCCCCCCC)CCN(CCC)CCC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C52H103N3O3/c1-5-9-12-15-18-21-24-26-29-32-35-38-50(56)40-45-55(46-41-51(57)39-36-33-30-27-25-22-19-16-13-10-6-2)49-48-54(44-8-4)47-42-52(58)53-43-37-34-31-28-23-20-17-14-11-7-3/h5-49H2,1-4H3,(H,53,58)
InChIKeyPFFDKBLXTZSFFG-UHFFFAOYSA-N
MW818.41 g/mol
LogP14.75
Rot. Bonds49

About 3-[2-[bis(3-oxohexadecyl)amino]ethyl-propylamino]-N-dodecylpropanamide

3-[2-[bis(3-oxohexadecyl)amino]ethyl-propylamino]-N-dodecylpropanamide (PubChem CID 158009319) has the molecular formula C52H103N3O3 and a molecular weight of 818.41 g/mol. Its IUPAC name is 3-[2-[bis(3-oxohexadecyl)amino]ethyl-propylamino]-N-dodecylpropanamide.

Molecular Properties

Compound Name3-[2-[bis(3-oxohexadecyl)amino]ethyl-propylamino]-N-dodecylpropanamide
PubChem CID158009319
Molecular FormulaC52H103N3O3
Molecular Weight818.41 g/mol
Exact Mass817.80
IUPAC Name3-[2-[bis(3-oxohexadecyl)amino]ethyl-propylamino]-N-dodecylpropanamide
SMILESCCCCCCCCCCCCCC(=O)CCN(CCC(=O)CCCCCCCCCCCCC)CCN(CCC)CCC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C52H103N3O3/c1-5-9-12-15-18-21-24-26-29-32-35-38-50(56)40-45-55(46-41-51(57)39-36-33-30-27-25-22-19-16-13-10-6-2)49-48-54(44-8-4)47-42-52(58)53-43-37-34-31-28-23-20-17-14-11-7-3/h5-49H2,1-4H3,(H,53,58)
InChIKeyPFFDKBLXTZSFFG-UHFFFAOYSA-N
XLogP14.75
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds49
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.41
LogP ≤ 514.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethyl-(6-oxononadecyl)amino]-N-dodecylpropanamide
CID 58498189
3-[2-[2-[2-[bis(3-oxohexadecyl)amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide
CID 159136104
3-[2-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethylamino]ethyl-(3-oxohexadecyl)amino]-N-dodecylpropanamide
CID 158384217
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-[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-(tridecylamino)propyl]amino]ethyl-[3-oxo-3-(tridecylamino)propyl]amino]-N-dodecylpropanamide
CID 58105724
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-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide
CID 58040549
N-dodecyl-3-[3-methoxypropyl(3-oxohexadecyl)amino]propanamide
CID 58566886
3-(dibutylamino)-N-dodecylpropanamide
CID 123574973
N-(8-oxotridecyl)hexanamide
CID 148531467

Frequently Asked Questions

What is the IUPAC name of 3-[2-[bis(3-oxohexadecyl)amino]ethyl-propylamino]-N-dodecylpropanamide?
The IUPAC name of 3-[2-[bis(3-oxohexadecyl)amino]ethyl-propylamino]-N-dodecylpropanamide (CID 158009319) is 3-[2-[bis(3-oxohexadecyl)amino]ethyl-propylamino]-N-dodecylpropanamide.
What is the SMILES notation for 3-[2-[bis(3-oxohexadecyl)amino]ethyl-propylamino]-N-dodecylpropanamide?
The canonical SMILES for 3-[2-[bis(3-oxohexadecyl)amino]ethyl-propylamino]-N-dodecylpropanamide is CCCCCCCCCCCCCC(=O)CCN(CCC(=O)CCCCCCCCCCCCC)CCN(CCC)CCC(=O)NCCCCCCCCCCCC.
What is the InChIKey of 3-[2-[bis(3-oxohexadecyl)amino]ethyl-propylamino]-N-dodecylpropanamide?
The InChIKey is PFFDKBLXTZSFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H103N3O3/c1-5-9-12-15-18-21-24-26-29-32-35-38-50(56)40-45-55(46-41-51(57)39-36-33-30-27-25-22-19-16-13-10-6-2)49-48-54(44-8-4)47-42-52(58)53-43-37-34-31-28-23-20-17-14-11-7-3/h5-49H2,1-4H3,(H,53,58).
What are the key properties of 3-[2-[bis(3-oxohexadecyl)amino]ethyl-propylamino]-N-dodecylpropanamide?
3-[2-[bis(3-oxohexadecyl)amino]ethyl-propylamino]-N-dodecylpropanamide has a molecular weight of 818.41 g/mol, XLogP of 14.75, 49 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[bis(3-oxohexadecyl)amino]ethyl-propylamino]-N-dodecylpropanamide is sourced from PubChem (CID 158009319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).