3-[6-[(4-bromobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid

C23H18BrN3O3 — CID 67353614

IUPAC3-[6-[(4-bromobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)n1cnc2ccc(NC(=O)c3ccc(Br)cc3)cc21
InChIInChI=1S/C23H18BrN3O3/c24-17-8-6-16(7-9-17)23(30)26-18-10-11-19-21(12-18)27(14-25-19)20(13-22(28)29)15-4-2-1-3-5-15/h1-12,14,20H,13H2,(H,26,30)(H,28,29)
InChIKeyOAWCXBZRZJWGQH-UHFFFAOYSA-N
MW464.32 g/mol
LogP5.12
Rot. Bonds6

About 3-[6-[(4-bromobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid

3-[6-[(4-bromobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid (PubChem CID 67353614) has the molecular formula C23H18BrN3O3 and a molecular weight of 464.32 g/mol. Its IUPAC name is 3-[6-[(4-bromobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[6-[(4-bromobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
PubChem CID67353614
Molecular FormulaC23H18BrN3O3
Molecular Weight464.32 g/mol
Exact Mass463.05
IUPAC Name3-[6-[(4-bromobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)n1cnc2ccc(NC(=O)c3ccc(Br)cc3)cc21
InChIInChI=1S/C23H18BrN3O3/c24-17-8-6-16(7-9-17)23(30)26-18-10-11-19-21(12-18)27(14-25-19)20(13-22(28)29)15-4-2-1-3-5-15/h1-12,14,20H,13H2,(H,26,30)(H,28,29)
InChIKeyOAWCXBZRZJWGQH-UHFFFAOYSA-N
XLogP5.12
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.32
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[6-[(4-cyanobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67352708
3-phenyl-3-[6-[(4-pyrrol-1-ylbenzoyl)amino]benzimidazol-1-yl]propanoic acid
CID 67352265
3-[6-[(3,5-dinitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 87366798
3-phenyl-3-[6-(phenylcarbamoylamino)benzimidazol-1-yl]propanoic acid
CID 58653683
3-phenyl-3-[6-(pyrazine-2-carbonylamino)benzimidazol-1-yl]propanoic acid
CID 67354395
3-[6-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 69395082
3-[6-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 69388559
ethyl 3-[6-[(4-nitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoate
CID 58653684
3-[6-(adamantane-1-carbonylamino)benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67352536
3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 69393288
3-[6-[(2-naphthalen-2-yloxyacetyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67351878
3-[6-[[2-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxyacetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 87806001

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-bromobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
The IUPAC name of 3-[6-[(4-bromobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid (CID 67353614) is 3-[6-[(4-bromobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[6-[(4-bromobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[6-[(4-bromobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid is O=C(O)CC(c1ccccc1)n1cnc2ccc(NC(=O)c3ccc(Br)cc3)cc21.
What is the InChIKey of 3-[6-[(4-bromobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
The InChIKey is OAWCXBZRZJWGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O3/c24-17-8-6-16(7-9-17)23(30)26-18-10-11-19-21(12-18)27(14-25-19)20(13-22(28)29)15-4-2-1-3-5-15/h1-12,14,20H,13H2,(H,26,30)(H,28,29).
What are the key properties of 3-[6-[(4-bromobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
3-[6-[(4-bromobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid has a molecular weight of 464.32 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-bromobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 67353614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).