3-[[4-[(1R)-1-[4-(3,5-dichlorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-2-methylpropyl]benzoyl]amino]propanoic acid

C25H27Cl2N3O4 — CID 56602934

IUPAC3-[[4-[(1R)-1-[4-(3,5-dichlorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-2-methylpropyl]benzoyl]amino]propanoic acid
SMILESCC(C)[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC1(C)C
InChIInChI=1S/C25H27Cl2N3O4/c1-14(2)22(15-5-7-16(8-6-15)23(33)28-10-9-20(31)32)30-24(34)21(29-25(30,3)4)17-11-18(26)13-19(27)12-17/h5-8,11-14,22H,9-10H2,1-4H3,(H,28,33)(H,31,32)/t22-/m1/s1
InChIKeyYFLBMCHZXDYLQE-JOCHJYFZSA-N
MW504.41 g/mol
LogP4.96
Rot. Bonds8

About 3-[[4-[(1R)-1-[4-(3,5-dichlorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-2-methylpropyl]benzoyl]amino]propanoic acid

3-[[4-[(1R)-1-[4-(3,5-dichlorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-2-methylpropyl]benzoyl]amino]propanoic acid (PubChem CID 56602934) has the molecular formula C25H27Cl2N3O4 and a molecular weight of 504.41 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[4-(3,5-dichlorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-2-methylpropyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(1R)-1-[4-(3,5-dichlorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-2-methylpropyl]benzoyl]amino]propanoic acid
PubChem CID56602934
Molecular FormulaC25H27Cl2N3O4
Molecular Weight504.41 g/mol
Exact Mass503.14
IUPAC Name3-[[4-[(1R)-1-[4-(3,5-dichlorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-2-methylpropyl]benzoyl]amino]propanoic acid
SMILESCC(C)[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC1(C)C
InChIInChI=1S/C25H27Cl2N3O4/c1-14(2)22(15-5-7-16(8-6-15)23(33)28-10-9-20(31)32)30-24(34)21(29-25(30,3)4)17-11-18(26)13-19(27)12-17/h5-8,11-14,22H,9-10H2,1-4H3,(H,28,33)(H,31,32)/t22-/m1/s1
InChIKeyYFLBMCHZXDYLQE-JOCHJYFZSA-N
XLogP4.96
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[(1R)-1-[4-(3,5-dichlorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-2-methylpropyl]benzoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(trifluoromethyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58352976
3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58352845
3-[[4-[1-[2-(3,5-dichlorophenyl)-7,8-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid
CID 76730402
3-[[4-[1-[2-(3,5-dichlorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid
CID 70900564
3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid
CID 76730238
3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]hexyl]benzoyl]amino]propanoic acid
CID 76730276
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-[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-[(1R)-1-[4'-(3,5-dichlorophenyl)-5'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,2'-imidazole]-1'-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid;methane
CID 158843334
3-[[4-[(1R)-1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
CID 53466945
3-[[3-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58353854

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1R)-1-[4-(3,5-dichlorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-2-methylpropyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(1R)-1-[4-(3,5-dichlorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-2-methylpropyl]benzoyl]amino]propanoic acid (CID 56602934) is 3-[[4-[(1R)-1-[4-(3,5-dichlorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-2-methylpropyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(1R)-1-[4-(3,5-dichlorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-2-methylpropyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(1R)-1-[4-(3,5-dichlorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-2-methylpropyl]benzoyl]amino]propanoic acid is CC(C)[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC1(C)C.
What is the InChIKey of 3-[[4-[(1R)-1-[4-(3,5-dichlorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-2-methylpropyl]benzoyl]amino]propanoic acid?
The InChIKey is YFLBMCHZXDYLQE-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27Cl2N3O4/c1-14(2)22(15-5-7-16(8-6-15)23(33)28-10-9-20(31)32)30-24(34)21(29-25(30,3)4)17-11-18(26)13-19(27)12-17/h5-8,11-14,22H,9-10H2,1-4H3,(H,28,33)(H,31,32)/t22-/m1/s1.
What are the key properties of 3-[[4-[(1R)-1-[4-(3,5-dichlorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-2-methylpropyl]benzoyl]amino]propanoic acid?
3-[[4-[(1R)-1-[4-(3,5-dichlorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-2-methylpropyl]benzoyl]amino]propanoic acid has a molecular weight of 504.41 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1R)-1-[4-(3,5-dichlorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-2-methylpropyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 56602934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).