3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethylamino]-N-tetradecylpropanamide

C53H107N5O3 — CID 46241400

IUPAC3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethylamino]-N-tetradecylpropanamide
SMILESCCCCCCCCCCCCCCNC(=O)CCNCCN(CCC(=O)NCCCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCCCC
InChIInChI=1S/C53H107N5O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-43-55-51(59)40-46-54-47-50-58(48-41-52(60)56-44-38-35-32-29-26-23-20-17-14-11-8-5-2)49-42-53(61)57-45-39-36-33-30-27-24-21-18-15-12-9-6-3/h54H,4-50H2,1-3H3,(H,55,59)(H,56,60)(H,57,61)
InChIKeyHHEBJUIZJPDABA-UHFFFAOYSA-N
MW862.47 g/mol
LogP13.50
Rot. Bonds51

About 3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethylamino]-N-tetradecylpropanamide

3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethylamino]-N-tetradecylpropanamide (PubChem CID 46241400) has the molecular formula C53H107N5O3 and a molecular weight of 862.47 g/mol. Its IUPAC name is 3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethylamino]-N-tetradecylpropanamide.

Molecular Properties

Compound Name3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethylamino]-N-tetradecylpropanamide
PubChem CID46241400
Molecular FormulaC53H107N5O3
Molecular Weight862.47 g/mol
Exact Mass861.84
IUPAC Name3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethylamino]-N-tetradecylpropanamide
SMILESCCCCCCCCCCCCCCNC(=O)CCNCCN(CCC(=O)NCCCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCCCC
InChIInChI=1S/C53H107N5O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-43-55-51(59)40-46-54-47-50-58(48-41-52(60)56-44-38-35-32-29-26-23-20-17-14-11-8-5-2)49-42-53(61)57-45-39-36-33-30-27-24-21-18-15-12-9-6-3/h54H,4-50H2,1-3H3,(H,55,59)(H,56,60)(H,57,61)
InChIKeyHHEBJUIZJPDABA-UHFFFAOYSA-N
XLogP13.50
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds51
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.47
LogP ≤ 513.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethylamino]-N-tetradecylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethylamino]-N-tetradecylpropanamide?
The IUPAC name of 3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethylamino]-N-tetradecylpropanamide (CID 46241400) is 3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethylamino]-N-tetradecylpropanamide.
What is the SMILES notation for 3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethylamino]-N-tetradecylpropanamide?
The canonical SMILES for 3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethylamino]-N-tetradecylpropanamide is CCCCCCCCCCCCCCNC(=O)CCNCCN(CCC(=O)NCCCCCCCCCCCCCC)CCC(=O)NCCCCCCCCCCCCCC.
What is the InChIKey of 3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethylamino]-N-tetradecylpropanamide?
The InChIKey is HHEBJUIZJPDABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H107N5O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-43-55-51(59)40-46-54-47-50-58(48-41-52(60)56-44-38-35-32-29-26-23-20-17-14-11-8-5-2)49-42-53(61)57-45-39-36-33-30-27-24-21-18-15-12-9-6-3/h54H,4-50H2,1-3H3,(H,55,59)(H,56,60)(H,57,61).
What are the key properties of 3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethylamino]-N-tetradecylpropanamide?
3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethylamino]-N-tetradecylpropanamide has a molecular weight of 862.47 g/mol, XLogP of 13.50, 51 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethylamino]-N-tetradecylpropanamide is sourced from PubChem (CID 46241400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).