3-phenyl-3-[6-[(4-pyrrol-1-ylbenzoyl)amino]benzimidazol-1-yl]propanoic acid

C27H22N4O3 — CID 67352265

IUPAC3-phenyl-3-[6-[(4-pyrrol-1-ylbenzoyl)amino]benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CC(c1ccccc1)n1cnc2ccc(NC(=O)c3ccc(-n4cccc4)cc3)cc21
InChIInChI=1S/C27H22N4O3/c32-26(33)17-24(19-6-2-1-3-7-19)31-18-28-23-13-10-21(16-25(23)31)29-27(34)20-8-11-22(12-9-20)30-14-4-5-15-30/h1-16,18,24H,17H2,(H,29,34)(H,32,33)
InChIKeyAUXCSTGTNXGBIA-UHFFFAOYSA-N
MW450.50 g/mol
LogP5.14
Rot. Bonds7

About 3-phenyl-3-[6-[(4-pyrrol-1-ylbenzoyl)amino]benzimidazol-1-yl]propanoic acid

3-phenyl-3-[6-[(4-pyrrol-1-ylbenzoyl)amino]benzimidazol-1-yl]propanoic acid (PubChem CID 67352265) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-phenyl-3-[6-[(4-pyrrol-1-ylbenzoyl)amino]benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-[6-[(4-pyrrol-1-ylbenzoyl)amino]benzimidazol-1-yl]propanoic acid
PubChem CID67352265
Molecular FormulaC27H22N4O3
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC Name3-phenyl-3-[6-[(4-pyrrol-1-ylbenzoyl)amino]benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CC(c1ccccc1)n1cnc2ccc(NC(=O)c3ccc(-n4cccc4)cc3)cc21
InChIInChI=1S/C27H22N4O3/c32-26(33)17-24(19-6-2-1-3-7-19)31-18-28-23-13-10-21(16-25(23)31)29-27(34)20-8-11-22(12-9-20)30-14-4-5-15-30/h1-16,18,24H,17H2,(H,29,34)(H,32,33)
InChIKeyAUXCSTGTNXGBIA-UHFFFAOYSA-N
XLogP5.14
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[6-[(4-bromobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67353614
3-[6-[(4-cyanobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67352708
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-phenyl-3-[6-[(4-pyrrol-1-ylbenzoyl)amino]benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-phenyl-3-[6-[(4-pyrrol-1-ylbenzoyl)amino]benzimidazol-1-yl]propanoic acid (CID 67352265) is 3-phenyl-3-[6-[(4-pyrrol-1-ylbenzoyl)amino]benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-phenyl-3-[6-[(4-pyrrol-1-ylbenzoyl)amino]benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-phenyl-3-[6-[(4-pyrrol-1-ylbenzoyl)amino]benzimidazol-1-yl]propanoic acid is O=C(O)CC(c1ccccc1)n1cnc2ccc(NC(=O)c3ccc(-n4cccc4)cc3)cc21.
What is the InChIKey of 3-phenyl-3-[6-[(4-pyrrol-1-ylbenzoyl)amino]benzimidazol-1-yl]propanoic acid?
The InChIKey is AUXCSTGTNXGBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3/c32-26(33)17-24(19-6-2-1-3-7-19)31-18-28-23-13-10-21(16-25(23)31)29-27(34)20-8-11-22(12-9-20)30-14-4-5-15-30/h1-16,18,24H,17H2,(H,29,34)(H,32,33).
What are the key properties of 3-phenyl-3-[6-[(4-pyrrol-1-ylbenzoyl)amino]benzimidazol-1-yl]propanoic acid?
3-phenyl-3-[6-[(4-pyrrol-1-ylbenzoyl)amino]benzimidazol-1-yl]propanoic acid has a molecular weight of 450.50 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-[6-[(4-pyrrol-1-ylbenzoyl)amino]benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 67352265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).