methyl 2-[4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]imidazol-1-yl]-2-methylpropanoate

C21H26F2N4O4 — CID 54580854

IUPACmethyl 2-[4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]imidazol-1-yl]-2-methylpropanoate
SMILESCCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)C(=O)OC)cn1
InChIInChI=1S/C21H26F2N4O4/c1-5-6-16(25-18(28)9-13-7-14(22)10-15(23)8-13)19(29)26-17-11-27(12-24-17)21(2,3)20(30)31-4/h7-8,10-12,16H,5-6,9H2,1-4H3,(H,25,28)(H,26,29)/t16-/m0/s1
InChIKeyINPIJMMJIYSUTN-INIZCTEOSA-N
MW436.46 g/mol
LogP2.54
Rot. Bonds9

About methyl 2-[4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]imidazol-1-yl]-2-methylpropanoate

methyl 2-[4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]imidazol-1-yl]-2-methylpropanoate (PubChem CID 54580854) has the molecular formula C21H26F2N4O4 and a molecular weight of 436.46 g/mol. Its IUPAC name is methyl 2-[4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]imidazol-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]imidazol-1-yl]-2-methylpropanoate
PubChem CID54580854
Molecular FormulaC21H26F2N4O4
Molecular Weight436.46 g/mol
Exact Mass436.19
IUPAC Namemethyl 2-[4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]imidazol-1-yl]-2-methylpropanoate
SMILESCCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)C(=O)OC)cn1
InChIInChI=1S/C21H26F2N4O4/c1-5-6-16(25-18(28)9-13-7-14(22)10-15(23)8-13)19(29)26-17-11-27(12-24-17)21(2,3)20(30)31-4/h7-8,10-12,16H,5-6,9H2,1-4H3,(H,25,28)(H,26,29)/t16-/m0/s1
InChIKeyINPIJMMJIYSUTN-INIZCTEOSA-N
XLogP2.54
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]imidazol-1-yl]-2-methylpropanoate with MolForge

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Related Compounds

Nirogacestat
CID 46224413
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-[2-methyl-1-(oxan-4-ylmethylamino)propan-2-yl]imidazol-4-yl]pentanamide
CID 16112999
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropan-2-yl]imidazol-4-yl]pentanamide
CID 53327840
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide
CID 54581935
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-pentan-3-ylimidazol-4-yl)pentanamide
CID 54585748
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-morpholin-4-ylpropan-2-yl)imidazol-4-yl]pentanamide
CID 54587781
(S)-2-[2-(3,5-Difluoro-phenyl)-acetylamino]-N-[1-(1,1-dimethyl-2-pyrrolidin-1-yl-ethyl)-1H-imidazol-4-yl]-2-phenyl-acetamide
CID 54582859
WH4V3479DC
CID 11757575
(2R)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]acetyl]amino]propanoyl]amino]hexanoyl]amino]-3-methoxy-3-oxopropanoic acid
CID 44322282
(2S)-N-[1-[1-(benzylamino)-2-methylpropan-2-yl]imidazol-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 54580879
methyl 2-[4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]imidazol-1-yl]acetate
CID 54581914
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-hydroxyethyl)imidazol-4-yl]pentanamide
CID 54581915

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]imidazol-1-yl]-2-methylpropanoate?
The IUPAC name of methyl 2-[4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]imidazol-1-yl]-2-methylpropanoate (CID 54580854) is methyl 2-[4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]imidazol-1-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]imidazol-1-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]imidazol-1-yl]-2-methylpropanoate is CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)C(=O)OC)cn1.
What is the InChIKey of methyl 2-[4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]imidazol-1-yl]-2-methylpropanoate?
The InChIKey is INPIJMMJIYSUTN-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26F2N4O4/c1-5-6-16(25-18(28)9-13-7-14(22)10-15(23)8-13)19(29)26-17-11-27(12-24-17)21(2,3)20(30)31-4/h7-8,10-12,16H,5-6,9H2,1-4H3,(H,25,28)(H,26,29)/t16-/m0/s1.
What are the key properties of methyl 2-[4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]imidazol-1-yl]-2-methylpropanoate?
methyl 2-[4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]imidazol-1-yl]-2-methylpropanoate has a molecular weight of 436.46 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]imidazol-1-yl]-2-methylpropanoate is sourced from PubChem (CID 54580854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).