3-[[4-[1-[4-(4-fluoro-3-methylphenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]propyl]benzoyl]amino]propanoic acid

C33H44FN3O4 — CID 70900373

IUPAC3-[[4-[1-[4-(4-fluoro-3-methylphenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]propyl]benzoyl]amino]propanoic acid
SMILESCCC(c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(F)c(C)c2)=NC1(C)CCC(C)C(C)(C)CC
InChIInChI=1S/C33H44FN3O4/c1-8-27(23-10-12-24(13-11-23)30(40)35-19-17-28(38)39)37-31(41)29(25-14-15-26(34)21(3)20-25)36-33(37,7)18-16-22(4)32(5,6)9-2/h10-15,20,22,27H,8-9,16-19H2,1-7H3,(H,35,40)(H,38,39)
InChIKeySIYRFQURXCMVBC-UHFFFAOYSA-N
MW565.73 g/mol
LogP6.69
Rot. Bonds13

About 3-[[4-[1-[4-(4-fluoro-3-methylphenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]propyl]benzoyl]amino]propanoic acid

3-[[4-[1-[4-(4-fluoro-3-methylphenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]propyl]benzoyl]amino]propanoic acid (PubChem CID 70900373) has the molecular formula C33H44FN3O4 and a molecular weight of 565.73 g/mol. Its IUPAC name is 3-[[4-[1-[4-(4-fluoro-3-methylphenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]propyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[4-(4-fluoro-3-methylphenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]propyl]benzoyl]amino]propanoic acid
PubChem CID70900373
Molecular FormulaC33H44FN3O4
Molecular Weight565.73 g/mol
Exact Mass565.33
IUPAC Name3-[[4-[1-[4-(4-fluoro-3-methylphenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]propyl]benzoyl]amino]propanoic acid
SMILESCCC(c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(F)c(C)c2)=NC1(C)CCC(C)C(C)(C)CC
InChIInChI=1S/C33H44FN3O4/c1-8-27(23-10-12-24(13-11-23)30(40)35-19-17-28(38)39)37-31(41)29(25-14-15-26(34)21(3)20-25)36-33(37,7)18-16-22(4)32(5,6)9-2/h10-15,20,22,27H,8-9,16-19H2,1-7H3,(H,35,40)(H,38,39)
InChIKeySIYRFQURXCMVBC-UHFFFAOYSA-N
XLogP6.69
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.73
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[(1R)-1-[4-(3-chloro-4-fluorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]pentyl]benzoyl]amino]propanoic acid
CID 70900336
3-[[4-[1-[4-(3-chlorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylpentyl)imidazol-1-yl]hexyl]benzoyl]amino]propanoic acid
CID 70900239
3-[[4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-propylimidazol-1-yl]-4-methylpentyl]benzoyl]amino]propanoic acid
CID 70900565
3-[[4-[1-[2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-2-(3,4,4-trimethylpentyl)imidazol-1-yl]propan-2-yl]benzoyl]amino]propanoic acid
CID 70900259
3-[[4-[(1R)-1-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
CID 56602803
3-[[4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
CID 53468464
3-[[4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid
CID 45380441
3-[[4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid
CID 70900337
3-[[4-[1-[8-tert-butyl-2-(4-chloro-3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid
CID 70900240
3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid
CID 70900237
3-[[4-[(1R)-1-[8-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid
CID 58352975
3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid
CID 76730195

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[4-(4-fluoro-3-methylphenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]propyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[4-(4-fluoro-3-methylphenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]propyl]benzoyl]amino]propanoic acid (CID 70900373) is 3-[[4-[1-[4-(4-fluoro-3-methylphenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]propyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[4-(4-fluoro-3-methylphenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]propyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[4-(4-fluoro-3-methylphenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]propyl]benzoyl]amino]propanoic acid is CCC(c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(F)c(C)c2)=NC1(C)CCC(C)C(C)(C)CC.
What is the InChIKey of 3-[[4-[1-[4-(4-fluoro-3-methylphenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]propyl]benzoyl]amino]propanoic acid?
The InChIKey is SIYRFQURXCMVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44FN3O4/c1-8-27(23-10-12-24(13-11-23)30(40)35-19-17-28(38)39)37-31(41)29(25-14-15-26(34)21(3)20-25)36-33(37,7)18-16-22(4)32(5,6)9-2/h10-15,20,22,27H,8-9,16-19H2,1-7H3,(H,35,40)(H,38,39).
What are the key properties of 3-[[4-[1-[4-(4-fluoro-3-methylphenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]propyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[4-(4-fluoro-3-methylphenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]propyl]benzoyl]amino]propanoic acid has a molecular weight of 565.73 g/mol, XLogP of 6.69, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[4-(4-fluoro-3-methylphenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]propyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 70900373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).