methyl 3-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate

C24H28N2O6 — CID 50992707

IUPACmethyl 3-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(N(C(=O)CO)C(C(=O)NC2CCCCC2)c2ccccc2)c1
InChIInChI=1S/C24H28N2O6/c1-32-24(31)17-12-13-20(28)19(14-17)26(21(29)15-27)22(16-8-4-2-5-9-16)23(30)25-18-10-6-3-7-11-18/h2,4-5,8-9,12-14,18,22,27-28H,3,6-7,10-11,15H2,1H3,(H,25,30)
InChIKeyLNDYXFOBSZPHNZ-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.69
Rot. Bonds7

About methyl 3-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate

methyl 3-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate (PubChem CID 50992707) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is methyl 3-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate
PubChem CID50992707
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Namemethyl 3-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(N(C(=O)CO)C(C(=O)NC2CCCCC2)c2ccccc2)c1
InChIInChI=1S/C24H28N2O6/c1-32-24(31)17-12-13-20(28)19(14-17)26(21(29)15-27)22(16-8-4-2-5-9-16)23(30)25-18-10-6-3-7-11-18/h2,4-5,8-9,12-14,18,22,27-28H,3,6-7,10-11,15H2,1H3,(H,25,30)
InChIKeyLNDYXFOBSZPHNZ-UHFFFAOYSA-N
XLogP2.69
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate with MolForge

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Related Compounds

methyl 3-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate
CID 50992706
methyl 4-[cyclohexyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-3-nitrobenzoate
CID 101446849
(2S)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-2-hydroxy-N-(2-hydroxyphenyl)propanamide
CID 50992708
methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl]amino]benzoate
CID 3181702
methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]benzoate
CID 1167171
methyl 4-[[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(pyrazine-2-carbonyl)amino]benzoate
CID 1167533
methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoate
CID 1152875
methyl 4-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
CID 3184916
2-(N-(2-chloroacetyl)-4-fluoroanilino)-N-cyclohexyl-2-phenylacetamide
CID 53364514
methyl 4-[(1R)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(cyclohexylamino)-2-oxoethyl]benzoate
CID 1155790
methyl 4-[(1S)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(cyclohexylamino)-2-oxoethyl]benzoate
CID 1155788
N-cyclohexyl-2-(2-methoxy-5-methyl-N-(2-thiophen-3-ylacetyl)anilino)-2-phenylacetamide
CID 3215267

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate?
The IUPAC name of methyl 3-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate (CID 50992707) is methyl 3-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate.
What is the SMILES notation for methyl 3-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate?
The canonical SMILES for methyl 3-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate is COC(=O)c1ccc(O)c(N(C(=O)CO)C(C(=O)NC2CCCCC2)c2ccccc2)c1.
What is the InChIKey of methyl 3-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate?
The InChIKey is LNDYXFOBSZPHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-32-24(31)17-12-13-20(28)19(14-17)26(21(29)15-27)22(16-8-4-2-5-9-16)23(30)25-18-10-6-3-7-11-18/h2,4-5,8-9,12-14,18,22,27-28H,3,6-7,10-11,15H2,1H3,(H,25,30).
What are the key properties of methyl 3-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate?
methyl 3-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate has a molecular weight of 440.50 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate is sourced from PubChem (CID 50992707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).