3-[5-[(2-methylbenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid

C24H21N3O3 — CID 67353581

IUPAC3-[5-[(2-methylbenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
SMILESCc1ccccc1C(=O)Nc1ccc2c(c1)ncn2C(CC(=O)O)c1ccccc1
InChIInChI=1S/C24H21N3O3/c1-16-7-5-6-10-19(16)24(30)26-18-11-12-21-20(13-18)25-15-27(21)22(14-23(28)29)17-8-3-2-4-9-17/h2-13,15,22H,14H2,1H3,(H,26,30)(H,28,29)
InChIKeyOXQBYVZGVLYPGI-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.66
Rot. Bonds6

About 3-[5-[(2-methylbenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid

3-[5-[(2-methylbenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid (PubChem CID 67353581) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-[5-[(2-methylbenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[5-[(2-methylbenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
PubChem CID67353581
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name3-[5-[(2-methylbenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
SMILESCc1ccccc1C(=O)Nc1ccc2c(c1)ncn2C(CC(=O)O)c1ccccc1
InChIInChI=1S/C24H21N3O3/c1-16-7-5-6-10-19(16)24(30)26-18-11-12-21-20(13-18)25-15-27(21)22(14-23(28)29)17-8-3-2-4-9-17/h2-13,15,22H,14H2,1H3,(H,26,30)(H,28,29)
InChIKeyOXQBYVZGVLYPGI-UHFFFAOYSA-N
XLogP4.66
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(benzylcarbamoylamino)benzimidazol-1-yl]-3-phenylpropanoic acid
CID 11604030
3-[5-[[2-(4-methoxyphenyl)acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67353897
3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-phenylpropanoic acid
CID 11668964
3-phenyl-3-[6-(phenylcarbamoylamino)benzimidazol-1-yl]propanoic acid
CID 58653683
3-[6-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 69395082
3-[6-[(4-bromobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67353614
3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 11532253
3-[6-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 69388559
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-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-methoxyphenyl)propanoic acid
CID 11626589
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-[5-[(2-methylbenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
The IUPAC name of 3-[5-[(2-methylbenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid (CID 67353581) is 3-[5-[(2-methylbenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[5-[(2-methylbenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[5-[(2-methylbenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid is Cc1ccccc1C(=O)Nc1ccc2c(c1)ncn2C(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-[5-[(2-methylbenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
The InChIKey is OXQBYVZGVLYPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-16-7-5-6-10-19(16)24(30)26-18-11-12-21-20(13-18)25-15-27(21)22(14-23(28)29)17-8-3-2-4-9-17/h2-13,15,22H,14H2,1H3,(H,26,30)(H,28,29).
What are the key properties of 3-[5-[(2-methylbenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
3-[5-[(2-methylbenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid has a molecular weight of 399.45 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-methylbenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 67353581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).