4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]ethyl-pentanoylamino]methyl]benzoic acid

C22H33N3O6 — CID 25165633

IUPAC4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]ethyl-pentanoylamino]methyl]benzoic acid
SMILESCCCCC(=O)N(CCNC(=O)C(CC(C)C)C(=O)NO)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H33N3O6/c1-4-5-6-19(26)25(14-16-7-9-17(10-8-16)22(29)30)12-11-23-20(27)18(13-15(2)3)21(28)24-31/h7-10,15,18,31H,4-6,11-14H2,1-3H3,(H,23,27)(H,24,28)(H,29,30)
InChIKeyRNVMNMYZGKALJH-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.19
Rot. Bonds13

About 4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]ethyl-pentanoylamino]methyl]benzoic acid

4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]ethyl-pentanoylamino]methyl]benzoic acid (PubChem CID 25165633) has the molecular formula C22H33N3O6 and a molecular weight of 435.52 g/mol. Its IUPAC name is 4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]ethyl-pentanoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]ethyl-pentanoylamino]methyl]benzoic acid
PubChem CID25165633
Molecular FormulaC22H33N3O6
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Name4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]ethyl-pentanoylamino]methyl]benzoic acid
SMILESCCCCC(=O)N(CCNC(=O)C(CC(C)C)C(=O)NO)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H33N3O6/c1-4-5-6-19(26)25(14-16-7-9-17(10-8-16)22(29)30)12-11-23-20(27)18(13-15(2)3)21(28)24-31/h7-10,15,18,31H,4-6,11-14H2,1-3H3,(H,23,27)(H,24,28)(H,29,30)
InChIKeyRNVMNMYZGKALJH-UHFFFAOYSA-N
XLogP2.19
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.19
H-Bond Donors ≤ 54
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'}

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Related Compounds

4-[[[5-(2-hydroxyacetyl)-7-methyl-4-oxooctanoyl]-pentylamino]methyl]benzoic acid
CID 58120129
4-[[butyl(pentanoyl)amino]methyl]-N-hydroxybenzamide
CID 169452194
4-[[2-carboxyethyl(propanoyl)amino]methyl]benzoic acid
CID 82323288
3-[benzyl(pentanoyl)amino]propanoic acid
CID 82323494
(2S)-N-[2-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide
CID 87165861
N-benzyl-N-(2-phenylethyl)pentanamide
CID 112791262
N-[2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide
CID 91257594
N-benzyl-N-butyl-4-hydroxybutanamide
CID 139706995
3-[(4-methoxycarbonylphenyl)methyl-pentanoylamino]benzoic acid
CID 67800191
(2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide
CID 156595848
2-methyl-3-[(4-methylphenyl)methyl-pentanoylamino]propanoic acid
CID 82323566
4-[[2-[2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]ethyl]pentanoylamino]methyl]benzoic acid
CID 87165951

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]ethyl-pentanoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]ethyl-pentanoylamino]methyl]benzoic acid (CID 25165633) is 4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]ethyl-pentanoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]ethyl-pentanoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]ethyl-pentanoylamino]methyl]benzoic acid is CCCCC(=O)N(CCNC(=O)C(CC(C)C)C(=O)NO)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]ethyl-pentanoylamino]methyl]benzoic acid?
The InChIKey is RNVMNMYZGKALJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O6/c1-4-5-6-19(26)25(14-16-7-9-17(10-8-16)22(29)30)12-11-23-20(27)18(13-15(2)3)21(28)24-31/h7-10,15,18,31H,4-6,11-14H2,1-3H3,(H,23,27)(H,24,28)(H,29,30).
What are the key properties of 4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]ethyl-pentanoylamino]methyl]benzoic acid?
4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]ethyl-pentanoylamino]methyl]benzoic acid has a molecular weight of 435.52 g/mol, XLogP of 2.19, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]ethyl-pentanoylamino]methyl]benzoic acid is sourced from PubChem (CID 25165633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).