3-[3-[bis[3-oxo-3-(tetradecylamino)propyl]amino]propylamino]-N-tetradecylpropanamide

C54H109N5O3 — CID 46240570

IUPAC3-[3-[bis[3-oxo-3-(tetradecylamino)propyl]amino]propylamino]-N-tetradecylpropanamide
SMILESCCCCCCCCCCCCCCNC(=O)CCNCCCN(CCC(=O)NCCCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCCCC
InChIInChI=1S/C54H109N5O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-45-56-52(60)41-48-55-44-40-49-59(50-42-53(61)57-46-38-35-32-29-26-23-20-17-14-11-8-5-2)51-43-54(62)58-47-39-36-33-30-27-24-21-18-15-12-9-6-3/h55H,4-51H2,1-3H3,(H,56,60)(H,57,61)(H,58,62)
InChIKeyLWMGTFCGTPGASL-UHFFFAOYSA-N
MW876.50 g/mol
LogP13.89
Rot. Bonds52

About 3-[3-[bis[3-oxo-3-(tetradecylamino)propyl]amino]propylamino]-N-tetradecylpropanamide

3-[3-[bis[3-oxo-3-(tetradecylamino)propyl]amino]propylamino]-N-tetradecylpropanamide (PubChem CID 46240570) has the molecular formula C54H109N5O3 and a molecular weight of 876.50 g/mol. Its IUPAC name is 3-[3-[bis[3-oxo-3-(tetradecylamino)propyl]amino]propylamino]-N-tetradecylpropanamide.

Molecular Properties

Compound Name3-[3-[bis[3-oxo-3-(tetradecylamino)propyl]amino]propylamino]-N-tetradecylpropanamide
PubChem CID46240570
Molecular FormulaC54H109N5O3
Molecular Weight876.50 g/mol
Exact Mass875.85
IUPAC Name3-[3-[bis[3-oxo-3-(tetradecylamino)propyl]amino]propylamino]-N-tetradecylpropanamide
SMILESCCCCCCCCCCCCCCNC(=O)CCNCCCN(CCC(=O)NCCCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCCCC
InChIInChI=1S/C54H109N5O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-45-56-52(60)41-48-55-44-40-49-59(50-42-53(61)57-46-38-35-32-29-26-23-20-17-14-11-8-5-2)51-43-54(62)58-47-39-36-33-30-27-24-21-18-15-12-9-6-3/h55H,4-51H2,1-3H3,(H,56,60)(H,57,61)(H,58,62)
InChIKeyLWMGTFCGTPGASL-UHFFFAOYSA-N
XLogP13.89
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds52
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.50
LogP ≤ 513.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-[4-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propylamino]butyl]amino]-N-dodecylpropanamide;3-[3-[4-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-[3-(dodecylamino)-3-oxopropyl]amino]butylamino]propylamino]-N-dodecylpropanamide
CID 160695132
N-dodecyl-3-[[3-(dodecylamino)-3-oxopropyl]-(3-hydroxypropyl)amino]propanamide;N-dodecyl-3-(3-hydroxypropylamino)propanamide;methane
CID 159916447
3-[3-[bis(2-hydroxyethyl)amino]propylamino]-N-hexadecylpropanamide
CID 58040536
3-(dibutylamino)-N-dodecylpropanamide
CID 123574973
3-[bis[3-[3-(didodecylamino)propylamino]-3-oxopropyl]amino]-N-[3-(didodecylamino)propyl]propanamide
CID 174289694
3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
CID 46241399
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-[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-(hexylamino)-N-tetradecylpropanamide
CID 58105395
3-[2-[bis(2-hydroxyethyl)amino]ethylamino]-N-pentadecylpropanamide;3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide
CID 161095929
N-dodecyl-3-[hexyl(2-hydroxyethyl)amino]propanamide
CID 58105400

Frequently Asked Questions

What is the IUPAC name of 3-[3-[bis[3-oxo-3-(tetradecylamino)propyl]amino]propylamino]-N-tetradecylpropanamide?
The IUPAC name of 3-[3-[bis[3-oxo-3-(tetradecylamino)propyl]amino]propylamino]-N-tetradecylpropanamide (CID 46240570) is 3-[3-[bis[3-oxo-3-(tetradecylamino)propyl]amino]propylamino]-N-tetradecylpropanamide.
What is the SMILES notation for 3-[3-[bis[3-oxo-3-(tetradecylamino)propyl]amino]propylamino]-N-tetradecylpropanamide?
The canonical SMILES for 3-[3-[bis[3-oxo-3-(tetradecylamino)propyl]amino]propylamino]-N-tetradecylpropanamide is CCCCCCCCCCCCCCNC(=O)CCNCCCN(CCC(=O)NCCCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCCCC.
What is the InChIKey of 3-[3-[bis[3-oxo-3-(tetradecylamino)propyl]amino]propylamino]-N-tetradecylpropanamide?
The InChIKey is LWMGTFCGTPGASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H109N5O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-45-56-52(60)41-48-55-44-40-49-59(50-42-53(61)57-46-38-35-32-29-26-23-20-17-14-11-8-5-2)51-43-54(62)58-47-39-36-33-30-27-24-21-18-15-12-9-6-3/h55H,4-51H2,1-3H3,(H,56,60)(H,57,61)(H,58,62).
What are the key properties of 3-[3-[bis[3-oxo-3-(tetradecylamino)propyl]amino]propylamino]-N-tetradecylpropanamide?
3-[3-[bis[3-oxo-3-(tetradecylamino)propyl]amino]propylamino]-N-tetradecylpropanamide has a molecular weight of 876.50 g/mol, XLogP of 13.89, 52 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[bis[3-oxo-3-(tetradecylamino)propyl]amino]propylamino]-N-tetradecylpropanamide is sourced from PubChem (CID 46240570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).