2-benzamido-6-(docosa-4,7,10,13,16-pentaenoylamino)hexanoic acid

C35H50N2O4 — CID 123765118

IUPAC2-benzamido-6-(docosa-4,7,10,13,16-pentaenoylamino)hexanoic acid
SMILESCCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCCCC(NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C35H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29-33(38)36-30-25-24-28-32(35(40)41)37-34(39)31-26-21-20-22-27-31/h6-7,9-10,12-13,15-16,18-22,26-27,32H,2-5,8,11,14,17,23-25,28-30H2,1H3,(H,36,38)(H,37,39)(H,40,41)
InChIKeyUZZGWXMJOOCXKF-UHFFFAOYSA-N
MW562.80 g/mol
LogP7.86
Rot. Bonds23

About 2-benzamido-6-(docosa-4,7,10,13,16-pentaenoylamino)hexanoic acid

2-benzamido-6-(docosa-4,7,10,13,16-pentaenoylamino)hexanoic acid (PubChem CID 123765118) has the molecular formula C35H50N2O4 and a molecular weight of 562.80 g/mol. Its IUPAC name is 2-benzamido-6-(docosa-4,7,10,13,16-pentaenoylamino)hexanoic acid.

Molecular Properties

Compound Name2-benzamido-6-(docosa-4,7,10,13,16-pentaenoylamino)hexanoic acid
PubChem CID123765118
Molecular FormulaC35H50N2O4
Molecular Weight562.80 g/mol
Exact Mass562.38
IUPAC Name2-benzamido-6-(docosa-4,7,10,13,16-pentaenoylamino)hexanoic acid
SMILESCCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCCCC(NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C35H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29-33(38)36-30-25-24-28-32(35(40)41)37-34(39)31-26-21-20-22-27-31/h6-7,9-10,12-13,15-16,18-22,26-27,32H,2-5,8,11,14,17,23-25,28-30H2,1H3,(H,36,38)(H,37,39)(H,40,41)
InChIKeyUZZGWXMJOOCXKF-UHFFFAOYSA-N
XLogP7.86
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.80
LogP ≤ 57.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-octadec-9-enylbenzamide
CID 54554566
2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoic acid
CID 71617928
(2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid
CID 101258757
5-(ethylamino)-2-(octadeca-9,12-dienoylamino)-5-oxopentanoic acid
CID 154049490
N-[3-oxo-3-(pentylamino)propyl]benzamide
CID 17154443
N-[3-(hexylamino)-3-oxopropyl]benzamide
CID 17154430
(9Z,12Z)-N-(2-phenylethyl)octadeca-9,12-dienamide
CID 162516977
(2R)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-N,N'-dihexylpentanediamide
CID 177405208
N-[4-(butylamino)-4-oxobutyl]benzamide
CID 78795173
(2S)-2-(icosa-5,8,11,14-tetraenoylamino)pentanedioic acid
CID 164519597
2-(6-benzamidohexanoylamino)-4-ethylsulfonylbutanoic acid
CID 108731627
4-[[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]amino]butanoic acid
CID 44634744

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-6-(docosa-4,7,10,13,16-pentaenoylamino)hexanoic acid?
The IUPAC name of 2-benzamido-6-(docosa-4,7,10,13,16-pentaenoylamino)hexanoic acid (CID 123765118) is 2-benzamido-6-(docosa-4,7,10,13,16-pentaenoylamino)hexanoic acid.
What is the SMILES notation for 2-benzamido-6-(docosa-4,7,10,13,16-pentaenoylamino)hexanoic acid?
The canonical SMILES for 2-benzamido-6-(docosa-4,7,10,13,16-pentaenoylamino)hexanoic acid is CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCCCC(NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-benzamido-6-(docosa-4,7,10,13,16-pentaenoylamino)hexanoic acid?
The InChIKey is UZZGWXMJOOCXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29-33(38)36-30-25-24-28-32(35(40)41)37-34(39)31-26-21-20-22-27-31/h6-7,9-10,12-13,15-16,18-22,26-27,32H,2-5,8,11,14,17,23-25,28-30H2,1H3,(H,36,38)(H,37,39)(H,40,41).
What are the key properties of 2-benzamido-6-(docosa-4,7,10,13,16-pentaenoylamino)hexanoic acid?
2-benzamido-6-(docosa-4,7,10,13,16-pentaenoylamino)hexanoic acid has a molecular weight of 562.80 g/mol, XLogP of 7.86, 23 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-6-(docosa-4,7,10,13,16-pentaenoylamino)hexanoic acid is sourced from PubChem (CID 123765118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).