3-[5-(benzylcarbamoylamino)benzimidazol-1-yl]-3-phenylpropanoic acid

C24H22N4O3 — CID 11604030

IUPAC3-[5-(benzylcarbamoylamino)benzimidazol-1-yl]-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)n1cnc2cc(NC(=O)NCc3ccccc3)ccc21
InChIInChI=1S/C24H22N4O3/c29-23(30)14-22(18-9-5-2-6-10-18)28-16-26-20-13-19(11-12-21(20)28)27-24(31)25-15-17-7-3-1-4-8-17/h1-13,16,22H,14-15H2,(H,29,30)(H2,25,27,31)
InChIKeyBSAIVCRPIXGLIA-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.42
Rot. Bonds7

About 3-[5-(benzylcarbamoylamino)benzimidazol-1-yl]-3-phenylpropanoic acid

3-[5-(benzylcarbamoylamino)benzimidazol-1-yl]-3-phenylpropanoic acid (PubChem CID 11604030) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 3-[5-(benzylcarbamoylamino)benzimidazol-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[5-(benzylcarbamoylamino)benzimidazol-1-yl]-3-phenylpropanoic acid
PubChem CID11604030
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name3-[5-(benzylcarbamoylamino)benzimidazol-1-yl]-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)n1cnc2cc(NC(=O)NCc3ccccc3)ccc21
InChIInChI=1S/C24H22N4O3/c29-23(30)14-22(18-9-5-2-6-10-18)28-16-26-20-13-19(11-12-21(20)28)27-24(31)25-15-17-7-3-1-4-8-17/h1-13,16,22H,14-15H2,(H,29,30)(H2,25,27,31)
InChIKeyBSAIVCRPIXGLIA-UHFFFAOYSA-N
XLogP4.42
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-phenyl-3-[6-(phenylcarbamoylamino)benzimidazol-1-yl]propanoic acid
CID 58653683
3-[5-[(2-methylbenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67353581
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-[5-[(5-chloro-2-hydroxybenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67353362
3-[5-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 91102710
3-[6-[(4-bromobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67353614
3-[6-(adamantane-1-carbonylamino)benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67352536
3-phenyl-3-[6-(pyrazine-2-carbonylamino)benzimidazol-1-yl]propanoic acid
CID 67354395
3-[6-[[2-(3-nitrophenyl)acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67354761
3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 11532253
3-phenyl-3-[6-[(4-pyrrol-1-ylbenzoyl)amino]benzimidazol-1-yl]propanoic acid
CID 67352265

Frequently Asked Questions

What is the IUPAC name of 3-[5-(benzylcarbamoylamino)benzimidazol-1-yl]-3-phenylpropanoic acid?
The IUPAC name of 3-[5-(benzylcarbamoylamino)benzimidazol-1-yl]-3-phenylpropanoic acid (CID 11604030) is 3-[5-(benzylcarbamoylamino)benzimidazol-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[5-(benzylcarbamoylamino)benzimidazol-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[5-(benzylcarbamoylamino)benzimidazol-1-yl]-3-phenylpropanoic acid is O=C(O)CC(c1ccccc1)n1cnc2cc(NC(=O)NCc3ccccc3)ccc21.
What is the InChIKey of 3-[5-(benzylcarbamoylamino)benzimidazol-1-yl]-3-phenylpropanoic acid?
The InChIKey is BSAIVCRPIXGLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c29-23(30)14-22(18-9-5-2-6-10-18)28-16-26-20-13-19(11-12-21(20)28)27-24(31)25-15-17-7-3-1-4-8-17/h1-13,16,22H,14-15H2,(H,29,30)(H2,25,27,31).
What are the key properties of 3-[5-(benzylcarbamoylamino)benzimidazol-1-yl]-3-phenylpropanoic acid?
3-[5-(benzylcarbamoylamino)benzimidazol-1-yl]-3-phenylpropanoic acid has a molecular weight of 414.47 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(benzylcarbamoylamino)benzimidazol-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 11604030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).