2-hydroxy-5-[[4-methyl-2-(2-octadeca-3,6,9,12,15-pentaenoxybutanoylamino)pentanoyl]amino]benzoic acid

C35H50N2O6 — CID 71256885

About 2-hydroxy-5-[[4-methyl-2-(2-octadeca-3,6,9,12,15-pentaenoxybutanoylamino)pentanoyl]amino]benzoic acid

2-hydroxy-5-[[4-methyl-2-(2-octadeca-3,6,9,12,15-pentaenoxybutanoylamino)pentanoyl]amino]benzoic acid (PubChem CID 71256885) has the molecular formula C35H50N2O6 and a molecular weight of 594.79 g/mol. Its IUPAC name is 2-hydroxy-5-[[4-methyl-2-(2-octadeca-3,6,9,12,15-pentaenoxybutanoylamino)pentanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-5-[[4-methyl-2-(2-octadeca-3,6,9,12,15-pentaenoxybutanoylamino)pentanoyl]amino]benzoic acid
• PubChem CID: 71256885
• Molecular Formula: C35H50N2O6
• Molecular Weight: 594.79 g/mol
• Exact Mass: 594.37
• IUPAC Name: 2-hydroxy-5-[[4-methyl-2-(2-octadeca-3,6,9,12,15-pentaenoxybutanoylamino)pentanoyl]amino]benzoic acid
• SMILES: CCC=CCC=CCC=CCC=CCC=CCCOC(CC)C(=O)NC(CC(C)C)C(=O)Nc1ccc(O)c(C(=O)O)c1
• InChI: InChI=1S/C35H50N2O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-43-32(6-2)34(40)37-30(25-27(3)4)33(39)36-28-22-23-31(38)29(26-28)35(41)42/h7-8,10-11,13-14,16-17,19-20,22-23,26-27,30,32,38H,5-6,9,12,15,18,21,24-25H2,1-4H3,(H,36,39)(H,37,40)(H,41,42)
• InChIKey: LHWSGWZAQVHGDZ-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 124.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.79
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[4-methyl-2-(2-octadeca-3,6,9,12,15-pentaenoxybutanoylamino)pentanoyl]amino]benzoic acid?

The IUPAC name of 2-hydroxy-5-[[4-methyl-2-(2-octadeca-3,6,9,12,15-pentaenoxybutanoylamino)pentanoyl]amino]benzoic acid (CID 71256885) is 2-hydroxy-5-[[4-methyl-2-(2-octadeca-3,6,9,12,15-pentaenoxybutanoylamino)pentanoyl]amino]benzoic acid.

What is the SMILES notation for 2-hydroxy-5-[[4-methyl-2-(2-octadeca-3,6,9,12,15-pentaenoxybutanoylamino)pentanoyl]amino]benzoic acid?

The canonical SMILES for 2-hydroxy-5-[[4-methyl-2-(2-octadeca-3,6,9,12,15-pentaenoxybutanoylamino)pentanoyl]amino]benzoic acid is CCC=CCC=CCC=CCC=CCC=CCCOC(CC)C(=O)NC(CC(C)C)C(=O)Nc1ccc(O)c(C(=O)O)c1.

What is the InChIKey of 2-hydroxy-5-[[4-methyl-2-(2-octadeca-3,6,9,12,15-pentaenoxybutanoylamino)pentanoyl]amino]benzoic acid?

The InChIKey is LHWSGWZAQVHGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-43-32(6-2)34(40)37-30(25-27(3)4)33(39)36-28-22-23-31(38)29(26-28)35(41)42/h7-8,10-11,13-14,16-17,19-20,22-23,26-27,30,32,38H,5-6,9,12,15,18,21,24-25H2,1-4H3,(H,36,39)(H,37,40)(H,41,42).

What are the key properties of 2-hydroxy-5-[[4-methyl-2-(2-octadeca-3,6,9,12,15-pentaenoxybutanoylamino)pentanoyl]amino]benzoic acid?

2-hydroxy-5-[[4-methyl-2-(2-octadeca-3,6,9,12,15-pentaenoxybutanoylamino)pentanoyl]amino]benzoic acid has a molecular weight of 594.79 g/mol, XLogP of 7.50, 21 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-5-[[4-methyl-2-(2-octadeca-3,6,9,12,15-pentaenoxybutanoylamino)pentanoyl]amino]benzoic acid is sourced from PubChem (CID 71256885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).