3-phenyl-3-[6-(phenylcarbamoylamino)benzimidazol-1-yl]propanoic acid

C23H20N4O3 — CID 58653683

IUPAC3-phenyl-3-[6-(phenylcarbamoylamino)benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CC(c1ccccc1)n1cnc2ccc(NC(=O)Nc3ccccc3)cc21
InChIInChI=1S/C23H20N4O3/c28-22(29)14-20(16-7-3-1-4-8-16)27-15-24-19-12-11-18(13-21(19)27)26-23(30)25-17-9-5-2-6-10-17/h1-13,15,20H,14H2,(H,28,29)(H2,25,26,30)
InChIKeyQDBJWAFAJKAGQE-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.74
Rot. Bonds6

About 3-phenyl-3-[6-(phenylcarbamoylamino)benzimidazol-1-yl]propanoic acid

3-phenyl-3-[6-(phenylcarbamoylamino)benzimidazol-1-yl]propanoic acid (PubChem CID 58653683) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 3-phenyl-3-[6-(phenylcarbamoylamino)benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-[6-(phenylcarbamoylamino)benzimidazol-1-yl]propanoic acid
PubChem CID58653683
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name3-phenyl-3-[6-(phenylcarbamoylamino)benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CC(c1ccccc1)n1cnc2ccc(NC(=O)Nc3ccccc3)cc21
InChIInChI=1S/C23H20N4O3/c28-22(29)14-20(16-7-3-1-4-8-16)27-15-24-19-12-11-18(13-21(19)27)26-23(30)25-17-9-5-2-6-10-17/h1-13,15,20H,14H2,(H,28,29)(H2,25,26,30)
InChIKeyQDBJWAFAJKAGQE-UHFFFAOYSA-N
XLogP4.74
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[6-[(4-bromobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67353614
3-phenyl-3-[6-(pyrazine-2-carbonylamino)benzimidazol-1-yl]propanoic acid
CID 67354395
3-phenyl-3-[6-[(4-pyrrol-1-ylbenzoyl)amino]benzimidazol-1-yl]propanoic acid
CID 67352265
3-[6-(adamantane-1-carbonylamino)benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67352536
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-[(2-naphthalen-2-yloxyacetyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67351878
3-[5-(benzylcarbamoylamino)benzimidazol-1-yl]-3-phenylpropanoic acid
CID 11604030
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
3-[6-[[2-(3-nitrophenyl)acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67354761
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-(phenylcarbamoylamino)benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-phenyl-3-[6-(phenylcarbamoylamino)benzimidazol-1-yl]propanoic acid (CID 58653683) is 3-phenyl-3-[6-(phenylcarbamoylamino)benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-phenyl-3-[6-(phenylcarbamoylamino)benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-phenyl-3-[6-(phenylcarbamoylamino)benzimidazol-1-yl]propanoic acid is O=C(O)CC(c1ccccc1)n1cnc2ccc(NC(=O)Nc3ccccc3)cc21.
What is the InChIKey of 3-phenyl-3-[6-(phenylcarbamoylamino)benzimidazol-1-yl]propanoic acid?
The InChIKey is QDBJWAFAJKAGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c28-22(29)14-20(16-7-3-1-4-8-16)27-15-24-19-12-11-18(13-21(19)27)26-23(30)25-17-9-5-2-6-10-17/h1-13,15,20H,14H2,(H,28,29)(H2,25,26,30).
What are the key properties of 3-phenyl-3-[6-(phenylcarbamoylamino)benzimidazol-1-yl]propanoic acid?
3-phenyl-3-[6-(phenylcarbamoylamino)benzimidazol-1-yl]propanoic acid has a molecular weight of 400.44 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-[6-(phenylcarbamoylamino)benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 58653683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).