4-[[2-[2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]ethyl]pentanoylamino]methyl]benzoic acid

C25H31N3O6 — CID 87165951

IUPAC4-[[2-[2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]ethyl]pentanoylamino]methyl]benzoic acid
SMILESCCCC(CCNC(=O)C(Cc1ccccc1)C(=O)NO)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H31N3O6/c1-2-6-19(22(29)27-16-18-9-11-20(12-10-18)25(32)33)13-14-26-23(30)21(24(31)28-34)15-17-7-4-3-5-8-17/h3-5,7-12,19,21,34H,2,6,13-16H2,1H3,(H,26,30)(H,27,29)(H,28,31)(H,32,33)
InChIKeyGLPZANICZSCIQL-UHFFFAOYSA-N
MW469.54 g/mol
LogP2.29
Rot. Bonds13

About 4-[[2-[2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]ethyl]pentanoylamino]methyl]benzoic acid

4-[[2-[2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]ethyl]pentanoylamino]methyl]benzoic acid (PubChem CID 87165951) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is 4-[[2-[2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]ethyl]pentanoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]ethyl]pentanoylamino]methyl]benzoic acid
PubChem CID87165951
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Name4-[[2-[2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]ethyl]pentanoylamino]methyl]benzoic acid
SMILESCCCC(CCNC(=O)C(Cc1ccccc1)C(=O)NO)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H31N3O6/c1-2-6-19(22(29)27-16-18-9-11-20(12-10-18)25(32)33)13-14-26-23(30)21(24(31)28-34)15-17-7-4-3-5-8-17/h3-5,7-12,19,21,34H,2,6,13-16H2,1H3,(H,26,30)(H,27,29)(H,28,31)(H,32,33)
InChIKeyGLPZANICZSCIQL-UHFFFAOYSA-N
XLogP2.29
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[2-[2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]ethyl]pentanoylamino]methyl]benzoic acid with MolForge

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Related Compounds

N,2-bis[(4-fluorophenyl)methyl]-N'-hydroxypropanediamide
CID 71457394
2-benzyl-N-hydroxy-N'-[2-(3-methylbutylamino)-2-oxoethyl]propanediamide
CID 13242802
N-[(4-carbamothioylphenyl)methyl]-2-propylpentanamide
CID 82984144
N-[[4-(aminomethyl)phenyl]methyl]-2-propylpentanamide
CID 82984622
N-benzyl-2-hydroxypentanamide
CID 141058656
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
N-benzyl-2-hydroxypentanamide;ethane
CID 168939873
2-amino-N-benzylpentanamide
CID 11020044
1-N,1-N,3-N,3-N-tetrabenzyl-2-propylpropane-1,1,3,3-tetracarboxamide
CID 3942749
N-[[3-(hydroxymethyl)phenyl]methyl]-2-propylpentanamide
CID 115532885
4-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]benzoic acid
CID 62838380
4-[[5-[[(5S)-5-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-5-carboxypentyl]carbamoyl]-2-butylimidazol-1-yl]methyl]benzoic acid
CID 151763355

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]ethyl]pentanoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[2-[2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]ethyl]pentanoylamino]methyl]benzoic acid (CID 87165951) is 4-[[2-[2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]ethyl]pentanoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]ethyl]pentanoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]ethyl]pentanoylamino]methyl]benzoic acid is CCCC(CCNC(=O)C(Cc1ccccc1)C(=O)NO)C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]ethyl]pentanoylamino]methyl]benzoic acid?
The InChIKey is GLPZANICZSCIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-2-6-19(22(29)27-16-18-9-11-20(12-10-18)25(32)33)13-14-26-23(30)21(24(31)28-34)15-17-7-4-3-5-8-17/h3-5,7-12,19,21,34H,2,6,13-16H2,1H3,(H,26,30)(H,27,29)(H,28,31)(H,32,33).
What are the key properties of 4-[[2-[2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]ethyl]pentanoylamino]methyl]benzoic acid?
4-[[2-[2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]ethyl]pentanoylamino]methyl]benzoic acid has a molecular weight of 469.54 g/mol, XLogP of 2.29, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]ethyl]pentanoylamino]methyl]benzoic acid is sourced from PubChem (CID 87165951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).