methyl 3-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate

C25H30N2O6 — CID 50992706

IUPACmethyl 3-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(N(C(=O)CO)C(C(=O)NC2CCCCC2)c2ccc(C)cc2)c1
InChIInChI=1S/C25H30N2O6/c1-16-8-10-17(11-9-16)23(24(31)26-19-6-4-3-5-7-19)27(22(30)15-28)20-14-18(25(32)33-2)12-13-21(20)29/h8-14,19,23,28-29H,3-7,15H2,1-2H3,(H,26,31)
InChIKeyCFPGYNJPHWWSFG-UHFFFAOYSA-N
MW454.52 g/mol
LogP3.00
Rot. Bonds7

About methyl 3-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate

methyl 3-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate (PubChem CID 50992706) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is methyl 3-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate
PubChem CID50992706
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Namemethyl 3-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(N(C(=O)CO)C(C(=O)NC2CCCCC2)c2ccc(C)cc2)c1
InChIInChI=1S/C25H30N2O6/c1-16-8-10-17(11-9-16)23(24(31)26-19-6-4-3-5-7-19)27(22(30)15-28)20-14-18(25(32)33-2)12-13-21(20)29/h8-14,19,23,28-29H,3-7,15H2,1-2H3,(H,26,31)
InChIKeyCFPGYNJPHWWSFG-UHFFFAOYSA-N
XLogP3.00
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 3-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate
CID 50992707
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
N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-methoxy-N-(3-methylphenyl)propanamide
CID 7391259
methyl 4-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
CID 3184916
2-[(2-chloroacetyl)-cyclopentylamino]-N-cyclohexyl-2-(4-methylphenyl)acetamide
CID 4276966
methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoate
CID 1152875
2-(5-chloro-N-(2-chloroacetyl)-2-methylanilino)-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 4230737
N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3192595
N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,5-dimethylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide
CID 3207261
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate?
The IUPAC name of methyl 3-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate (CID 50992706) is methyl 3-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate.
What is the SMILES notation for methyl 3-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate?
The canonical SMILES for methyl 3-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate is COC(=O)c1ccc(O)c(N(C(=O)CO)C(C(=O)NC2CCCCC2)c2ccc(C)cc2)c1.
What is the InChIKey of methyl 3-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate?
The InChIKey is CFPGYNJPHWWSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-16-8-10-17(11-9-16)23(24(31)26-19-6-4-3-5-7-19)27(22(30)15-28)20-14-18(25(32)33-2)12-13-21(20)29/h8-14,19,23,28-29H,3-7,15H2,1-2H3,(H,26,31).
What are the key properties of methyl 3-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate?
methyl 3-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate has a molecular weight of 454.52 g/mol, XLogP of 3.00, 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)-1-(4-methylphenyl)-2-oxoethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate is sourced from PubChem (CID 50992706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).