3-phenyl-3-[6-(pyrazine-2-carbonylamino)benzimidazol-1-yl]propanoic acid

C21H17N5O3 — CID 67354395

IUPAC3-phenyl-3-[6-(pyrazine-2-carbonylamino)benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CC(c1ccccc1)n1cnc2ccc(NC(=O)c3cnccn3)cc21
InChIInChI=1S/C21H17N5O3/c27-20(28)11-18(14-4-2-1-3-5-14)26-13-24-16-7-6-15(10-19(16)26)25-21(29)17-12-22-8-9-23-17/h1-10,12-13,18H,11H2,(H,25,29)(H,27,28)
InChIKeySRTSVZLGDWWSBB-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.14
Rot. Bonds6

About 3-phenyl-3-[6-(pyrazine-2-carbonylamino)benzimidazol-1-yl]propanoic acid

3-phenyl-3-[6-(pyrazine-2-carbonylamino)benzimidazol-1-yl]propanoic acid (PubChem CID 67354395) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is 3-phenyl-3-[6-(pyrazine-2-carbonylamino)benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-[6-(pyrazine-2-carbonylamino)benzimidazol-1-yl]propanoic acid
PubChem CID67354395
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Name3-phenyl-3-[6-(pyrazine-2-carbonylamino)benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CC(c1ccccc1)n1cnc2ccc(NC(=O)c3cnccn3)cc21
InChIInChI=1S/C21H17N5O3/c27-20(28)11-18(14-4-2-1-3-5-14)26-13-24-16-7-6-15(10-19(16)26)25-21(29)17-12-22-8-9-23-17/h1-10,12-13,18H,11H2,(H,25,29)(H,27,28)
InChIKeySRTSVZLGDWWSBB-UHFFFAOYSA-N
XLogP3.14
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[6-[(4-bromobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67353614
3-phenyl-3-[6-[(4-pyrrol-1-ylbenzoyl)amino]benzimidazol-1-yl]propanoic acid
CID 67352265
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-[6-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 69388559
3-[6-(adamantane-1-carbonylamino)benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67352536
3-phenyl-3-[6-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzimidazol-1-yl]propanoic acid
CID 69388173
3-[6-[(2-naphthalen-2-yloxyacetyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67351878
3-[5-[(2-methylbenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67353581
3-[5-[(5-chloro-2-hydroxybenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67353362
3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 69393288
3-[6-[[2-(3-nitrophenyl)acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67354761

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-[6-(pyrazine-2-carbonylamino)benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-phenyl-3-[6-(pyrazine-2-carbonylamino)benzimidazol-1-yl]propanoic acid (CID 67354395) is 3-phenyl-3-[6-(pyrazine-2-carbonylamino)benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-phenyl-3-[6-(pyrazine-2-carbonylamino)benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-phenyl-3-[6-(pyrazine-2-carbonylamino)benzimidazol-1-yl]propanoic acid is O=C(O)CC(c1ccccc1)n1cnc2ccc(NC(=O)c3cnccn3)cc21.
What is the InChIKey of 3-phenyl-3-[6-(pyrazine-2-carbonylamino)benzimidazol-1-yl]propanoic acid?
The InChIKey is SRTSVZLGDWWSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/c27-20(28)11-18(14-4-2-1-3-5-14)26-13-24-16-7-6-15(10-19(16)26)25-21(29)17-12-22-8-9-23-17/h1-10,12-13,18H,11H2,(H,25,29)(H,27,28).
What are the key properties of 3-phenyl-3-[6-(pyrazine-2-carbonylamino)benzimidazol-1-yl]propanoic acid?
3-phenyl-3-[6-(pyrazine-2-carbonylamino)benzimidazol-1-yl]propanoic acid has a molecular weight of 387.40 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-[6-(pyrazine-2-carbonylamino)benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 67354395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).