5-[[4-[4-(3-aminopropylamino)butylcarbamoyl]benzoyl]amino]-2-hydroxybenzoic acid

C22H28N4O5 — CID 78333493

IUPAC5-[[4-[4-(3-aminopropylamino)butylcarbamoyl]benzoyl]amino]-2-hydroxybenzoic acid
SMILESNCCCNCCCCNC(=O)c1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C22H28N4O5/c23-10-3-12-24-11-1-2-13-25-20(28)15-4-6-16(7-5-15)21(29)26-17-8-9-19(27)18(14-17)22(30)31/h4-9,14,24,27H,1-3,10-13,23H2,(H,25,28)(H,26,29)(H,30,31)
InChIKeyGSNSJUVBIXODDM-UHFFFAOYSA-N
MW428.49 g/mol
LogP1.79
Rot. Bonds12

About 5-[[4-[4-(3-aminopropylamino)butylcarbamoyl]benzoyl]amino]-2-hydroxybenzoic acid

5-[[4-[4-(3-aminopropylamino)butylcarbamoyl]benzoyl]amino]-2-hydroxybenzoic acid (PubChem CID 78333493) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is 5-[[4-[4-(3-aminopropylamino)butylcarbamoyl]benzoyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[4-[4-(3-aminopropylamino)butylcarbamoyl]benzoyl]amino]-2-hydroxybenzoic acid
PubChem CID78333493
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name5-[[4-[4-(3-aminopropylamino)butylcarbamoyl]benzoyl]amino]-2-hydroxybenzoic acid
SMILESNCCCNCCCCNC(=O)c1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C22H28N4O5/c23-10-3-12-24-11-1-2-13-25-20(28)15-4-6-16(7-5-15)21(29)26-17-8-9-19(27)18(14-17)22(30)31/h4-9,14,24,27H,1-3,10-13,23H2,(H,25,28)(H,26,29)(H,30,31)
InChIKeyGSNSJUVBIXODDM-UHFFFAOYSA-N
XLogP1.79
TPSA153.78 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 51.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-(3-aminopropylcarbamoyl)benzoyl]amino]-2-hydroxybenzoic acid;hydrochloride
CID 78333464
N-[3-[4-[3-(3-aminopropylamino)propylamino]butylamino]propyl]-4-hydroxybenzamide
CID 101205073
N-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propyl]-2,5-dihydroxybenzamide
CID 101205069
5-[(4-butoxycarbonylbenzoyl)amino]-2-hydroxybenzoic acid
CID 152557915
2-hydroxy-5-[(4-methylsulfanylbenzoyl)amino]benzoic acid
CID 43353119
N-[4-(3-aminopropylcarbamoyl)phenyl]-3,5-ditert-butylbenzamide
CID 134135004
5-(3-aminopropylcarbamoylamino)-2-fluorobenzoic acid
CID 62273492
N-(5-aminopentyl)-4-hydroxybenzamide
CID 11459592
4-N-(3-aminopropyl)benzene-1,4-dicarboxamide
CID 11053215
2-hydroxy-5-[(3-isocyanato-4-methylbenzoyl)amino]benzoic acid
CID 169354673
5-[(2,3-dihydroxybenzoyl)amino]-2-hydroxybenzoic acid
CID 114343235
5-[(2,5-dihydroxybenzoyl)amino]-2-hydroxybenzoic acid
CID 107721538

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(3-aminopropylamino)butylcarbamoyl]benzoyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[4-[4-(3-aminopropylamino)butylcarbamoyl]benzoyl]amino]-2-hydroxybenzoic acid (CID 78333493) is 5-[[4-[4-(3-aminopropylamino)butylcarbamoyl]benzoyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[4-[4-(3-aminopropylamino)butylcarbamoyl]benzoyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[4-[4-(3-aminopropylamino)butylcarbamoyl]benzoyl]amino]-2-hydroxybenzoic acid is NCCCNCCCCNC(=O)c1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[[4-[4-(3-aminopropylamino)butylcarbamoyl]benzoyl]amino]-2-hydroxybenzoic acid?
The InChIKey is GSNSJUVBIXODDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5/c23-10-3-12-24-11-1-2-13-25-20(28)15-4-6-16(7-5-15)21(29)26-17-8-9-19(27)18(14-17)22(30)31/h4-9,14,24,27H,1-3,10-13,23H2,(H,25,28)(H,26,29)(H,30,31).
What are the key properties of 5-[[4-[4-(3-aminopropylamino)butylcarbamoyl]benzoyl]amino]-2-hydroxybenzoic acid?
5-[[4-[4-(3-aminopropylamino)butylcarbamoyl]benzoyl]amino]-2-hydroxybenzoic acid has a molecular weight of 428.49 g/mol, XLogP of 1.79, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(3-aminopropylamino)butylcarbamoyl]benzoyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 78333493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).