(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-pentan-3-ylimidazol-4-yl)pentanamide

C21H28F2N4O2 — CID 54585748

IUPAC(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-pentan-3-ylimidazol-4-yl)pentanamide
SMILESCCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(CC)CC)cn1
InChIInChI=1S/C21H28F2N4O2/c1-4-7-18(25-20(28)10-14-8-15(22)11-16(23)9-14)21(29)26-19-12-27(13-24-19)17(5-2)6-3/h8-9,11-13,17-18H,4-7,10H2,1-3H3,(H,25,28)(H,26,29)/t18-/m0/s1
InChIKeyZLSHEHXHQAYGCO-SFHVURJKSA-N
MW406.48 g/mol
LogP3.99
Rot. Bonds10

About (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-pentan-3-ylimidazol-4-yl)pentanamide

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-pentan-3-ylimidazol-4-yl)pentanamide (PubChem CID 54585748) has the molecular formula C21H28F2N4O2 and a molecular weight of 406.48 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-pentan-3-ylimidazol-4-yl)pentanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-pentan-3-ylimidazol-4-yl)pentanamide
PubChem CID54585748
Molecular FormulaC21H28F2N4O2
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-pentan-3-ylimidazol-4-yl)pentanamide
SMILESCCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(CC)CC)cn1
InChIInChI=1S/C21H28F2N4O2/c1-4-7-18(25-20(28)10-14-8-15(22)11-16(23)9-14)21(29)26-19-12-27(13-24-19)17(5-2)6-3/h8-9,11-13,17-18H,4-7,10H2,1-3H3,(H,25,28)(H,26,29)/t18-/m0/s1
InChIKeyZLSHEHXHQAYGCO-SFHVURJKSA-N
XLogP3.99
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Nirogacestat
CID 46224413
Agi-5198
CID 56645356
(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
N-[3-(1H-imidazol-1-yl)propyl]-2-(4-methylphenyl)acetamide
CID 2939686
(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-(2-methyl-1-morpholin-4-ylpropan-2-yl)imidazol-4-yl]pentanamide
CID 54587781
PREP inhibitor-1
CID 163321208
1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 164614810
2,6-difluoro-N-(3-imidazol-1-ylpropyl)benzamide
CID 2970447
N-(3-imidazol-1-ylpropyl)-N'-(1-phenylethyl)oxamide
CID 2861400
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-pentan-3-ylimidazol-4-yl)pentanamide?
The IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-pentan-3-ylimidazol-4-yl)pentanamide (CID 54585748) is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-pentan-3-ylimidazol-4-yl)pentanamide.
What is the SMILES notation for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-pentan-3-ylimidazol-4-yl)pentanamide?
The canonical SMILES for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-pentan-3-ylimidazol-4-yl)pentanamide is CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(CC)CC)cn1.
What is the InChIKey of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-pentan-3-ylimidazol-4-yl)pentanamide?
The InChIKey is ZLSHEHXHQAYGCO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28F2N4O2/c1-4-7-18(25-20(28)10-14-8-15(22)11-16(23)9-14)21(29)26-19-12-27(13-24-19)17(5-2)6-3/h8-9,11-13,17-18H,4-7,10H2,1-3H3,(H,25,28)(H,26,29)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-pentan-3-ylimidazol-4-yl)pentanamide?
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-pentan-3-ylimidazol-4-yl)pentanamide has a molecular weight of 406.48 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-pentan-3-ylimidazol-4-yl)pentanamide is sourced from PubChem (CID 54585748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).