methyl 2-[4-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanoylamino]imidazol-1-yl]-2-methylpropanoate

C21H26F2N4O5 — CID 11705110

IUPACmethyl 2-[4-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanoylamino]imidazol-1-yl]-2-methylpropanoate
SMILESCCCC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)C(=O)OC)cn1
InChIInChI=1S/C21H26F2N4O5/c1-5-6-15(25-19(30)17(28)12-7-13(22)9-14(23)8-12)18(29)26-16-10-27(11-24-16)21(2,3)20(31)32-4/h7-11,15,17,28H,5-6H2,1-4H3,(H,25,30)(H,26,29)
InChIKeyFTZCOPRQGUGJPV-UHFFFAOYSA-N
MW452.46 g/mol
LogP2.03
Rot. Bonds9

About methyl 2-[4-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanoylamino]imidazol-1-yl]-2-methylpropanoate

methyl 2-[4-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanoylamino]imidazol-1-yl]-2-methylpropanoate (PubChem CID 11705110) has the molecular formula C21H26F2N4O5 and a molecular weight of 452.46 g/mol. Its IUPAC name is methyl 2-[4-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanoylamino]imidazol-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanoylamino]imidazol-1-yl]-2-methylpropanoate
PubChem CID11705110
Molecular FormulaC21H26F2N4O5
Molecular Weight452.46 g/mol
Exact Mass452.19
IUPAC Namemethyl 2-[4-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanoylamino]imidazol-1-yl]-2-methylpropanoate
SMILESCCCC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)C(=O)OC)cn1
InChIInChI=1S/C21H26F2N4O5/c1-5-6-15(25-19(30)17(28)12-7-13(22)9-14(23)8-12)18(29)26-16-10-27(11-24-16)21(2,3)20(31)32-4/h7-11,15,17,28H,5-6H2,1-4H3,(H,25,30)(H,26,29)
InChIKeyFTZCOPRQGUGJPV-UHFFFAOYSA-N
XLogP2.03
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanoylamino]imidazol-1-yl]-2-methylpropanoate?
The IUPAC name of methyl 2-[4-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanoylamino]imidazol-1-yl]-2-methylpropanoate (CID 11705110) is methyl 2-[4-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanoylamino]imidazol-1-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[4-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanoylamino]imidazol-1-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[4-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanoylamino]imidazol-1-yl]-2-methylpropanoate is CCCC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)C(=O)OC)cn1.
What is the InChIKey of methyl 2-[4-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanoylamino]imidazol-1-yl]-2-methylpropanoate?
The InChIKey is FTZCOPRQGUGJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O5/c1-5-6-15(25-19(30)17(28)12-7-13(22)9-14(23)8-12)18(29)26-16-10-27(11-24-16)21(2,3)20(31)32-4/h7-11,15,17,28H,5-6H2,1-4H3,(H,25,30)(H,26,29).
What are the key properties of methyl 2-[4-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanoylamino]imidazol-1-yl]-2-methylpropanoate?
methyl 2-[4-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanoylamino]imidazol-1-yl]-2-methylpropanoate has a molecular weight of 452.46 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanoylamino]imidazol-1-yl]-2-methylpropanoate is sourced from PubChem (CID 11705110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).