2-amino-N-octadecyl-5-oxotetracosanamide

C42H84N2O2 — CID 161320557

IUPAC2-amino-N-octadecyl-5-oxotetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)CCC(N)C(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H84N2O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-40(45)37-38-41(43)42(46)44-39-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h41H,3-39,43H2,1-2H3,(H,44,46)
InChIKeyVURHGBPEOINZLD-UHFFFAOYSA-N
MW649.15 g/mol
LogP13.08
Rot. Bonds39

About 2-amino-N-octadecyl-5-oxotetracosanamide

2-amino-N-octadecyl-5-oxotetracosanamide (PubChem CID 161320557) has the molecular formula C42H84N2O2 and a molecular weight of 649.15 g/mol. Its IUPAC name is 2-amino-N-octadecyl-5-oxotetracosanamide.

Molecular Properties

Compound Name2-amino-N-octadecyl-5-oxotetracosanamide
PubChem CID161320557
Molecular FormulaC42H84N2O2
Molecular Weight649.15 g/mol
Exact Mass648.65
IUPAC Name2-amino-N-octadecyl-5-oxotetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)CCC(N)C(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H84N2O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-40(45)37-38-41(43)42(46)44-39-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h41H,3-39,43H2,1-2H3,(H,44,46)
InChIKeyVURHGBPEOINZLD-UHFFFAOYSA-N
XLogP13.08
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.15
LogP ≤ 513.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-hexylhexanamide
CID 60852762
(2S)-2-amino-N-dodecylhexanamide;hydrochloride
CID 135364190
(2R)-2-amino-N-tetradecylbutanamide
CID 158842614
(2R)-2,6-diamino-N-dodecylhexanamide
CID 10663029
7-[[(2R)-2-aminopentanoyl]amino]heptanoic acid
CID 103869350
(2S)-2,6-diamino-N-hexadecylhexanamide
CID 10595298
6-[[(2R)-2-aminopentanoyl]amino]hexanoic acid
CID 103868717
(2S)-2-amino-N-(5-amino-5-oxopentyl)pentanamide
CID 106235890
2,3-diamino-N-octadecylpropanamide
CID 158457421
(2R)-2-amino-3-hydroxy-N-octylpropanamide
CID 82675053
(2R)-2-amino-N-butylpentanamide
CID 82668431
N-[(5S)-5-amino-6-[3-[4-(butylamino)butylamino]propylamino]-6-oxohexyl]octanamide
CID 159397437

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-octadecyl-5-oxotetracosanamide?
The IUPAC name of 2-amino-N-octadecyl-5-oxotetracosanamide (CID 161320557) is 2-amino-N-octadecyl-5-oxotetracosanamide.
What is the SMILES notation for 2-amino-N-octadecyl-5-oxotetracosanamide?
The canonical SMILES for 2-amino-N-octadecyl-5-oxotetracosanamide is CCCCCCCCCCCCCCCCCCCC(=O)CCC(N)C(=O)NCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-amino-N-octadecyl-5-oxotetracosanamide?
The InChIKey is VURHGBPEOINZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H84N2O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-40(45)37-38-41(43)42(46)44-39-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h41H,3-39,43H2,1-2H3,(H,44,46).
What are the key properties of 2-amino-N-octadecyl-5-oxotetracosanamide?
2-amino-N-octadecyl-5-oxotetracosanamide has a molecular weight of 649.15 g/mol, XLogP of 13.08, 39 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-octadecyl-5-oxotetracosanamide is sourced from PubChem (CID 161320557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).