4-amino-5-oxo-3-tetradecanoyloctadecanamide

C32H62N2O3 — CID 175156967

IUPAC4-amino-5-oxo-3-tetradecanoyloctadecanamide
SMILESCCCCCCCCCCCCCC(=O)C(N)C(CC(N)=O)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C32H62N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-29(35)28(27-31(33)37)32(34)30(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h28,32H,3-27,34H2,1-2H3,(H2,33,37)
InChIKeyIVZBBMBBNPCONC-UHFFFAOYSA-N
MW522.86 g/mol
LogP8.35
Rot. Bonds29

About 4-amino-5-oxo-3-tetradecanoyloctadecanamide

4-amino-5-oxo-3-tetradecanoyloctadecanamide (PubChem CID 175156967) has the molecular formula C32H62N2O3 and a molecular weight of 522.86 g/mol. Its IUPAC name is 4-amino-5-oxo-3-tetradecanoyloctadecanamide.

Molecular Properties

Compound Name4-amino-5-oxo-3-tetradecanoyloctadecanamide
PubChem CID175156967
Molecular FormulaC32H62N2O3
Molecular Weight522.86 g/mol
Exact Mass522.48
IUPAC Name4-amino-5-oxo-3-tetradecanoyloctadecanamide
SMILESCCCCCCCCCCCCCC(=O)C(N)C(CC(N)=O)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C32H62N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-29(35)28(27-31(33)37)32(34)30(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h28,32H,3-27,34H2,1-2H3,(H2,33,37)
InChIKeyIVZBBMBBNPCONC-UHFFFAOYSA-N
XLogP8.35
TPSA103.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.86
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-tetradecanoylpentanedioic acid
CID 166523783
2-amino-3-methyldodecan-4-one
CID 116612115
15-amino-16-methyltriacontane-14,17-dione
CID 175604628
4-amino-3-methylheptadecan-5-one
CID 116552832
decanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid
CID 86612385
nonacosanamide
CID 21105912
tetradecanamide
CID 175692014
tetrapentacontanamide
CID 139682680
2-methyl-3-oxooctadecanamide
CID 141179225
(2S)-2-amino-3-hydroxypropanoic acid;tetradecanamide
CID 87408831
octadecanamide;zinc
CID 87169213
octadecanamide;hydrochloride
CID 87891779

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-oxo-3-tetradecanoyloctadecanamide?
The IUPAC name of 4-amino-5-oxo-3-tetradecanoyloctadecanamide (CID 175156967) is 4-amino-5-oxo-3-tetradecanoyloctadecanamide.
What is the SMILES notation for 4-amino-5-oxo-3-tetradecanoyloctadecanamide?
The canonical SMILES for 4-amino-5-oxo-3-tetradecanoyloctadecanamide is CCCCCCCCCCCCCC(=O)C(N)C(CC(N)=O)C(=O)CCCCCCCCCCCCC.
What is the InChIKey of 4-amino-5-oxo-3-tetradecanoyloctadecanamide?
The InChIKey is IVZBBMBBNPCONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-29(35)28(27-31(33)37)32(34)30(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h28,32H,3-27,34H2,1-2H3,(H2,33,37).
What are the key properties of 4-amino-5-oxo-3-tetradecanoyloctadecanamide?
4-amino-5-oxo-3-tetradecanoyloctadecanamide has a molecular weight of 522.86 g/mol, XLogP of 8.35, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-oxo-3-tetradecanoyloctadecanamide is sourced from PubChem (CID 175156967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).