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

C19H22F2N4O4 — CID 54581914

IUPACmethyl 2-[4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]imidazol-1-yl]acetate
SMILESCCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(CC(=O)OC)cn1
InChIInChI=1S/C19H22F2N4O4/c1-3-4-15(23-17(26)7-12-5-13(20)8-14(21)6-12)19(28)24-16-9-25(11-22-16)10-18(27)29-2/h5-6,8-9,11,15H,3-4,7,10H2,1-2H3,(H,23,26)(H,24,28)/t15-/m0/s1
InChIKeyMTXOQAHHCQIOPA-HNNXBMFYSA-N
MW408.41 g/mol
LogP1.80
Rot. Bonds9

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

methyl 2-[4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]imidazol-1-yl]acetate (PubChem CID 54581914) has the molecular formula C19H22F2N4O4 and a molecular weight of 408.41 g/mol. Its IUPAC name is methyl 2-[4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]imidazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]imidazol-1-yl]acetate
PubChem CID54581914
Molecular FormulaC19H22F2N4O4
Molecular Weight408.41 g/mol
Exact Mass408.16
IUPAC Namemethyl 2-[4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]imidazol-1-yl]acetate
SMILESCCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(CC(=O)OC)cn1
InChIInChI=1S/C19H22F2N4O4/c1-3-4-15(23-17(26)7-12-5-13(20)8-14(21)6-12)19(28)24-16-9-25(11-22-16)10-18(27)29-2/h5-6,8-9,11,15H,3-4,7,10H2,1-2H3,(H,23,26)(H,24,28)/t15-/m0/s1
InChIKeyMTXOQAHHCQIOPA-HNNXBMFYSA-N
XLogP1.80
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 51.80
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]acetate with MolForge

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Related Compounds

(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
N-(1-cyclobutylimidazol-4-yl)-2-phenylacetamide
CID 45485623
methyl 2-[4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]imidazol-1-yl]-2-methylpropanoate
CID 54580854
(2S)-N-[1-[1-(benzylamino)-2-methylpropan-2-yl]imidazol-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 54580879
(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]acetate?
The IUPAC name of methyl 2-[4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]imidazol-1-yl]acetate (CID 54581914) is methyl 2-[4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]imidazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]imidazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]imidazol-1-yl]acetate is CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(CC(=O)OC)cn1.
What is the InChIKey of methyl 2-[4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]imidazol-1-yl]acetate?
The InChIKey is MTXOQAHHCQIOPA-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22F2N4O4/c1-3-4-15(23-17(26)7-12-5-13(20)8-14(21)6-12)19(28)24-16-9-25(11-22-16)10-18(27)29-2/h5-6,8-9,11,15H,3-4,7,10H2,1-2H3,(H,23,26)(H,24,28)/t15-/m0/s1.
What are the key properties of methyl 2-[4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]imidazol-1-yl]acetate?
methyl 2-[4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoyl]amino]imidazol-1-yl]acetate has a molecular weight of 408.41 g/mol, XLogP of 1.80, 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]acetate is sourced from PubChem (CID 54581914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).