(2,5-diamino-5-oxopentanoyl) octadecaneperoxoate

C23H44N2O5 — CID 176651544

IUPAC(2,5-diamino-5-oxopentanoyl) octadecaneperoxoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OOC(=O)C(N)CCC(N)=O
InChIInChI=1S/C23H44N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-30-23(28)20(24)18-19-21(25)26/h20H,2-19,24H2,1H3,(H2,25,26)
InChIKeyBIMUOQIZYVZBMD-UHFFFAOYSA-N
MW428.61 g/mol
LogP4.84
Rot. Bonds20

About (2,5-diamino-5-oxopentanoyl) octadecaneperoxoate

(2,5-diamino-5-oxopentanoyl) octadecaneperoxoate (PubChem CID 176651544) has the molecular formula C23H44N2O5 and a molecular weight of 428.61 g/mol. Its IUPAC name is (2,5-diamino-5-oxopentanoyl) octadecaneperoxoate.

Molecular Properties

Compound Name(2,5-diamino-5-oxopentanoyl) octadecaneperoxoate
PubChem CID176651544
Molecular FormulaC23H44N2O5
Molecular Weight428.61 g/mol
Exact Mass428.33
IUPAC Name(2,5-diamino-5-oxopentanoyl) octadecaneperoxoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OOC(=O)C(N)CCC(N)=O
InChIInChI=1S/C23H44N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-30-23(28)20(24)18-19-21(25)26/h20H,2-19,24H2,1H3,(H2,25,26)
InChIKeyBIMUOQIZYVZBMD-UHFFFAOYSA-N
XLogP4.84
TPSA121.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-dodecanoyloxy-5-oxopentanoic acid;octadecanamide
CID 87706708
4-amino-5-dodecanoyloxy-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
CID 126494554
heptadecanoyl heptadecaneperoxoate
CID 53438513
heptanoyl octaneperoxoate
CID 142686679
octanoyl tridecaneperoxoate
CID 141014591
octanoyl 2-octyldodecaneperoxoate
CID 140895237
dioctadecanoyl (2S)-2-aminopentanedioate
CID 57221683
(2-amino-3-methylpentanoyl) hexadecaneperoxoate
CID 140514033
tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride
CID 175312951
(2S)-2-amino-5-nonanoyloxy-5-oxopentanoic acid
CID 175416934
1-O-methyl 5-O-tetradecanoyl 2-aminopentanedioate
CID 135151678
dodecanoyl dodecaneperoxoate;propan-2-ol
CID 174989441

Frequently Asked Questions

What is the IUPAC name of (2,5-diamino-5-oxopentanoyl) octadecaneperoxoate?
The IUPAC name of (2,5-diamino-5-oxopentanoyl) octadecaneperoxoate (CID 176651544) is (2,5-diamino-5-oxopentanoyl) octadecaneperoxoate.
What is the SMILES notation for (2,5-diamino-5-oxopentanoyl) octadecaneperoxoate?
The canonical SMILES for (2,5-diamino-5-oxopentanoyl) octadecaneperoxoate is CCCCCCCCCCCCCCCCCC(=O)OOC(=O)C(N)CCC(N)=O.
What is the InChIKey of (2,5-diamino-5-oxopentanoyl) octadecaneperoxoate?
The InChIKey is BIMUOQIZYVZBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-30-23(28)20(24)18-19-21(25)26/h20H,2-19,24H2,1H3,(H2,25,26).
What are the key properties of (2,5-diamino-5-oxopentanoyl) octadecaneperoxoate?
(2,5-diamino-5-oxopentanoyl) octadecaneperoxoate has a molecular weight of 428.61 g/mol, XLogP of 4.84, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-diamino-5-oxopentanoyl) octadecaneperoxoate is sourced from PubChem (CID 176651544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).