bis(5-amino-2-(octadecanoylamino)-5-oxopentanoic acid);2,6-diaminohexanoic acid

C52H102N6O10 — CID 175572052

IUPACbis(5-amino-2-(octadecanoylamino)-5-oxopentanoic acid);2,6-diaminohexanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O.NCCCCC(N)C(=O)O
InChIInChI=1S/2C23H44N2O4.C6H14N2O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-20(23(28)29)18-19-21(24)26;7-4-2-1-3-5(8)6(9)10/h2*20H,2-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29);5H,1-4,7-8H2,(H,9,10)
InChIKeyPATGFBXATRSYSW-UHFFFAOYSA-N
MW971.42 g/mol
LogP9.69
Rot. Bonds47

About bis(5-amino-2-(octadecanoylamino)-5-oxopentanoic acid);2,6-diaminohexanoic acid

bis(5-amino-2-(octadecanoylamino)-5-oxopentanoic acid);2,6-diaminohexanoic acid (PubChem CID 175572052) has the molecular formula C52H102N6O10 and a molecular weight of 971.42 g/mol. Its IUPAC name is bis(5-amino-2-(octadecanoylamino)-5-oxopentanoic acid);2,6-diaminohexanoic acid.

Molecular Properties

Compound Namebis(5-amino-2-(octadecanoylamino)-5-oxopentanoic acid);2,6-diaminohexanoic acid
PubChem CID175572052
Molecular FormulaC52H102N6O10
Molecular Weight971.42 g/mol
Exact Mass970.77
IUPAC Namebis(5-amino-2-(octadecanoylamino)-5-oxopentanoic acid);2,6-diaminohexanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O.NCCCCC(N)C(=O)O
InChIInChI=1S/2C23H44N2O4.C6H14N2O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-20(23(28)29)18-19-21(24)26;7-4-2-1-3-5(8)6(9)10/h2*20H,2-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29);5H,1-4,7-8H2,(H,9,10)
InChIKeyPATGFBXATRSYSW-UHFFFAOYSA-N
XLogP9.69
TPSA308.32 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds47
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.42
LogP ≤ 59.69
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze bis(5-amino-2-(octadecanoylamino)-5-oxopentanoic acid);2,6-diaminohexanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

5-amino-2-(dodecanoylamino)-5-oxopentanoic acid;2,6-diaminohexanoic acid
CID 174862072
6-amino-2-(hexanoylamino)hexanoic acid;dodecanamide
CID 174328411
5-amino-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 18318649
(2R)-5-amino-2-(heptanoylamino)-5-oxopentanoic acid
CID 107830072
(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 52922071
(2S)-5-amino-2-(nonadecanoylamino)-5-oxopentanoic acid
CID 171116797
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
CID 175770301
CID 175770301
2,6-diaminohexanoic acid;dodecanamide
CID 87964138
6-amino-2-(octanoylamino)hexanoic acid;sulfane
CID 174384017
(2S)-2-(decanoylamino)propanoic acid;2,6-diaminohexanoic acid
CID 87876051

Frequently Asked Questions

What is the IUPAC name of bis(5-amino-2-(octadecanoylamino)-5-oxopentanoic acid);2,6-diaminohexanoic acid?
The IUPAC name of bis(5-amino-2-(octadecanoylamino)-5-oxopentanoic acid);2,6-diaminohexanoic acid (CID 175572052) is bis(5-amino-2-(octadecanoylamino)-5-oxopentanoic acid);2,6-diaminohexanoic acid.
What is the SMILES notation for bis(5-amino-2-(octadecanoylamino)-5-oxopentanoic acid);2,6-diaminohexanoic acid?
The canonical SMILES for bis(5-amino-2-(octadecanoylamino)-5-oxopentanoic acid);2,6-diaminohexanoic acid is CCCCCCCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O.NCCCCC(N)C(=O)O.
What is the InChIKey of bis(5-amino-2-(octadecanoylamino)-5-oxopentanoic acid);2,6-diaminohexanoic acid?
The InChIKey is PATGFBXATRSYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H44N2O4.C6H14N2O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-20(23(28)29)18-19-21(24)26;7-4-2-1-3-5(8)6(9)10/h2*20H,2-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29);5H,1-4,7-8H2,(H,9,10).
What are the key properties of bis(5-amino-2-(octadecanoylamino)-5-oxopentanoic acid);2,6-diaminohexanoic acid?
bis(5-amino-2-(octadecanoylamino)-5-oxopentanoic acid);2,6-diaminohexanoic acid has a molecular weight of 971.42 g/mol, XLogP of 9.69, 47 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-amino-2-(octadecanoylamino)-5-oxopentanoic acid);2,6-diaminohexanoic acid is sourced from PubChem (CID 175572052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).