methyl 4-[[2-[5-(cyclohexylamino)-5-oxopentanoyl]oxyacetyl]amino]benzoate

C21H28N2O6 — CID 9067659

IUPACmethyl 4-[[2-[5-(cyclohexylamino)-5-oxopentanoyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C21H28N2O6/c1-28-21(27)15-10-12-17(13-11-15)23-19(25)14-29-20(26)9-5-8-18(24)22-16-6-3-2-4-7-16/h10-13,16H,2-9,14H2,1H3,(H,22,24)(H,23,25)
InChIKeyZQFXTCNCPVYECI-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.57
Rot. Bonds9

About methyl 4-[[2-[5-(cyclohexylamino)-5-oxopentanoyl]oxyacetyl]amino]benzoate

methyl 4-[[2-[5-(cyclohexylamino)-5-oxopentanoyl]oxyacetyl]amino]benzoate (PubChem CID 9067659) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is methyl 4-[[2-[5-(cyclohexylamino)-5-oxopentanoyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[5-(cyclohexylamino)-5-oxopentanoyl]oxyacetyl]amino]benzoate
PubChem CID9067659
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Namemethyl 4-[[2-[5-(cyclohexylamino)-5-oxopentanoyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C21H28N2O6/c1-28-21(27)15-10-12-17(13-11-15)23-19(25)14-29-20(26)9-5-8-18(24)22-16-6-3-2-4-7-16/h10-13,16H,2-9,14H2,1H3,(H,22,24)(H,23,25)
InChIKeyZQFXTCNCPVYECI-UHFFFAOYSA-N
XLogP2.57
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[5-(cyclohexylamino)-5-oxopentanoyl]oxyacetyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942635
methyl 4-[[3-(cycloheptylamino)-3-oxopropyl]amino]benzoate
CID 109031506
methyl 4-[[2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]acetyl]amino]benzoate
CID 7635498
methyl 4-[[2-(cyclobutanecarbonyloxy)acetyl]amino]benzoate
CID 8019672
[2-(4-carbamoylanilino)-2-oxoethyl] 4-cyclohexylbutanoate
CID 7554876
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 4-cyclohexylbutanoate
CID 7554889
N,N'-bis[4-(cyclohexylcarbamoyl)phenyl]hexanediamide
CID 43878588
methyl 4-[(5-oxo-5-prop-2-ynoxypentanoyl)amino]benzoate
CID 2255917
methyl 4-[[2-(3-phenylpropanoyloxy)acetyl]amino]benzoate
CID 7654687
[2-(cycloheptylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2376879
methyl 4-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
CID 7764445
2,3,3-trichloroprop-2-enyl 5-(cyclohexylamino)-5-oxopentanoate
CID 2201708

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[5-(cyclohexylamino)-5-oxopentanoyl]oxyacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[5-(cyclohexylamino)-5-oxopentanoyl]oxyacetyl]amino]benzoate (CID 9067659) is methyl 4-[[2-[5-(cyclohexylamino)-5-oxopentanoyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[5-(cyclohexylamino)-5-oxopentanoyl]oxyacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[5-(cyclohexylamino)-5-oxopentanoyl]oxyacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)NC2CCCCC2)cc1.
What is the InChIKey of methyl 4-[[2-[5-(cyclohexylamino)-5-oxopentanoyl]oxyacetyl]amino]benzoate?
The InChIKey is ZQFXTCNCPVYECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-28-21(27)15-10-12-17(13-11-15)23-19(25)14-29-20(26)9-5-8-18(24)22-16-6-3-2-4-7-16/h10-13,16H,2-9,14H2,1H3,(H,22,24)(H,23,25).
What are the key properties of methyl 4-[[2-[5-(cyclohexylamino)-5-oxopentanoyl]oxyacetyl]amino]benzoate?
methyl 4-[[2-[5-(cyclohexylamino)-5-oxopentanoyl]oxyacetyl]amino]benzoate has a molecular weight of 404.46 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[5-(cyclohexylamino)-5-oxopentanoyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 9067659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).