5-[[2-(2-docosa-4,7,10,13,16,19-hexaenoxybutanoylamino)-4-methylpentanoyl]amino]-2-hydroxybenzoic acid

C39H56N2O6 — CID 71257180

IUPAC5-[[2-(2-docosa-4,7,10,13,16,19-hexaenoxybutanoylamino)-4-methylpentanoyl]amino]-2-hydroxybenzoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCCOC(CC)C(=O)NC(CC(C)C)C(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C39H56N2O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-47-36(6-2)38(44)41-34(29-31(3)4)37(43)40-32-26-27-35(42)33(30-32)39(45)46/h7-8,10-11,13-14,16-17,19-20,22-23,26-27,30-31,34,36,42H,5-6,9,12,15,18,21,24-25,28-29H2,1-4H3,(H,40,43)(H,41,44)(H,45,46)
InChIKeyHZGSPTCPRUEEJI-UHFFFAOYSA-N
MW648.89 g/mol
LogP8.83
Rot. Bonds24

About 5-[[2-(2-docosa-4,7,10,13,16,19-hexaenoxybutanoylamino)-4-methylpentanoyl]amino]-2-hydroxybenzoic acid

5-[[2-(2-docosa-4,7,10,13,16,19-hexaenoxybutanoylamino)-4-methylpentanoyl]amino]-2-hydroxybenzoic acid (PubChem CID 71257180) has the molecular formula C39H56N2O6 and a molecular weight of 648.89 g/mol. Its IUPAC name is 5-[[2-(2-docosa-4,7,10,13,16,19-hexaenoxybutanoylamino)-4-methylpentanoyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[2-(2-docosa-4,7,10,13,16,19-hexaenoxybutanoylamino)-4-methylpentanoyl]amino]-2-hydroxybenzoic acid
PubChem CID71257180
Molecular FormulaC39H56N2O6
Molecular Weight648.89 g/mol
Exact Mass648.41
IUPAC Name5-[[2-(2-docosa-4,7,10,13,16,19-hexaenoxybutanoylamino)-4-methylpentanoyl]amino]-2-hydroxybenzoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCCOC(CC)C(=O)NC(CC(C)C)C(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C39H56N2O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-47-36(6-2)38(44)41-34(29-31(3)4)37(43)40-32-26-27-35(42)33(30-32)39(45)46/h7-8,10-11,13-14,16-17,19-20,22-23,26-27,30-31,34,36,42H,5-6,9,12,15,18,21,24-25,28-29H2,1-4H3,(H,40,43)(H,41,44)(H,45,46)
InChIKeyHZGSPTCPRUEEJI-UHFFFAOYSA-N
XLogP8.83
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.89
LogP ≤ 58.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

Analyze 5-[[2-(2-docosa-4,7,10,13,16,19-hexaenoxybutanoylamino)-4-methylpentanoyl]amino]-2-hydroxybenzoic acid with MolForge

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Related Compounds

2-hydroxy-5-[[4-methyl-2-(2-octadeca-3,6,9,12,15-pentaenoxybutanoylamino)pentanoyl]amino]benzoic acid
CID 71256885
5-[2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]butanoylamino]ethylcarbamoylamino]-2-hydroxybenzoic acid
CID 53339672
5-[[(5Z,8Z,11Z,14Z,17Z)-2-ethylicosa-5,8,11,14,17-pentaenoyl]amino]-2-hydroxybenzoic acid
CID 71256807
2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetyl)amino]ethoxycarbonylamino]benzoic acid
CID 77473804
2-hydroxy-5-[3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-2-oxopentyl]benzoic acid
CID 159295822
2-hydroxy-5-[2-(octadeca-9,12,15-trienoylamino)ethoxycarbonylamino]benzoic acid
CID 75057952
2-hydroxy-5-(2-methoxybutanoylamino)benzoic acid
CID 136557400
5-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxycarbonylamino]-2-hydroxybenzoic acid
CID 44626050
2-hydroxy-5-[2-[(2-icosa-5,8,11,14,17-pentaenoxyacetyl)amino]ethoxycarbonylamino]benzoic acid
CID 71257105
2-[5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid
CID 160625456
5-[[5-ethyl-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-4-oxoheptoxy]carbonylamino]-2-hydroxybenzoic acid
CID 160803188
(2S)-2-icosa-5,8,11,14,17-pentaenoxybutanoic acid
CID 91030738

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-docosa-4,7,10,13,16,19-hexaenoxybutanoylamino)-4-methylpentanoyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[2-(2-docosa-4,7,10,13,16,19-hexaenoxybutanoylamino)-4-methylpentanoyl]amino]-2-hydroxybenzoic acid (CID 71257180) is 5-[[2-(2-docosa-4,7,10,13,16,19-hexaenoxybutanoylamino)-4-methylpentanoyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[2-(2-docosa-4,7,10,13,16,19-hexaenoxybutanoylamino)-4-methylpentanoyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[2-(2-docosa-4,7,10,13,16,19-hexaenoxybutanoylamino)-4-methylpentanoyl]amino]-2-hydroxybenzoic acid is CCC=CCC=CCC=CCC=CCC=CCC=CCCCOC(CC)C(=O)NC(CC(C)C)C(=O)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[[2-(2-docosa-4,7,10,13,16,19-hexaenoxybutanoylamino)-4-methylpentanoyl]amino]-2-hydroxybenzoic acid?
The InChIKey is HZGSPTCPRUEEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N2O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-47-36(6-2)38(44)41-34(29-31(3)4)37(43)40-32-26-27-35(42)33(30-32)39(45)46/h7-8,10-11,13-14,16-17,19-20,22-23,26-27,30-31,34,36,42H,5-6,9,12,15,18,21,24-25,28-29H2,1-4H3,(H,40,43)(H,41,44)(H,45,46).
What are the key properties of 5-[[2-(2-docosa-4,7,10,13,16,19-hexaenoxybutanoylamino)-4-methylpentanoyl]amino]-2-hydroxybenzoic acid?
5-[[2-(2-docosa-4,7,10,13,16,19-hexaenoxybutanoylamino)-4-methylpentanoyl]amino]-2-hydroxybenzoic acid has a molecular weight of 648.89 g/mol, XLogP of 8.83, 24 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-docosa-4,7,10,13,16,19-hexaenoxybutanoylamino)-4-methylpentanoyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 71257180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).