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

C24H18N4O3 — CID 67352708

IUPAC3-[6-[(4-cyanobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
SMILESN#Cc1ccc(C(=O)Nc2ccc3ncn(C(CC(=O)O)c4ccccc4)c3c2)cc1
InChIInChI=1S/C24H18N4O3/c25-14-16-6-8-18(9-7-16)24(31)27-19-10-11-20-22(12-19)28(15-26-20)21(13-23(29)30)17-4-2-1-3-5-17/h1-12,15,21H,13H2,(H,27,31)(H,29,30)
InChIKeyRPTIDHXRSNVAOU-UHFFFAOYSA-N
MW410.43 g/mol
LogP4.22
Rot. Bonds6

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

3-[6-[(4-cyanobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid (PubChem CID 67352708) has the molecular formula C24H18N4O3 and a molecular weight of 410.43 g/mol. Its IUPAC name is 3-[6-[(4-cyanobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[6-[(4-cyanobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
PubChem CID67352708
Molecular FormulaC24H18N4O3
Molecular Weight410.43 g/mol
Exact Mass410.14
IUPAC Name3-[6-[(4-cyanobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
SMILESN#Cc1ccc(C(=O)Nc2ccc3ncn(C(CC(=O)O)c4ccccc4)c3c2)cc1
InChIInChI=1S/C24H18N4O3/c25-14-16-6-8-18(9-7-16)24(31)27-19-10-11-20-22(12-19)28(15-26-20)21(13-23(29)30)17-4-2-1-3-5-17/h1-12,15,21H,13H2,(H,27,31)(H,29,30)
InChIKeyRPTIDHXRSNVAOU-UHFFFAOYSA-N
XLogP4.22
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.22
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-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-(pyrazine-2-carbonylamino)benzimidazol-1-yl]propanoic acid
CID 67354395
ethyl 3-[6-[(4-nitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoate
CID 58653684
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-[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-[5-[(2-methylbenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67353581
3-[5-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 91102710
3-phenyl-3-[6-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzimidazol-1-yl]propanoic acid
CID 69388173

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-cyanobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
The IUPAC name of 3-[6-[(4-cyanobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid (CID 67352708) is 3-[6-[(4-cyanobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[6-[(4-cyanobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[6-[(4-cyanobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid is N#Cc1ccc(C(=O)Nc2ccc3ncn(C(CC(=O)O)c4ccccc4)c3c2)cc1.
What is the InChIKey of 3-[6-[(4-cyanobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
The InChIKey is RPTIDHXRSNVAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3/c25-14-16-6-8-18(9-7-16)24(31)27-19-10-11-20-22(12-19)28(15-26-20)21(13-23(29)30)17-4-2-1-3-5-17/h1-12,15,21H,13H2,(H,27,31)(H,29,30).
What are the key properties of 3-[6-[(4-cyanobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
3-[6-[(4-cyanobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid has a molecular weight of 410.43 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-cyanobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 67352708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).