3-[3-[2-[[3-(1H-benzimidazol-2-ylamino)benzoyl]amino]ethyl]phenyl]butanoic acid

C26H26N4O3 — CID 67613894

IUPAC3-[3-[2-[[3-(1H-benzimidazol-2-ylamino)benzoyl]amino]ethyl]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1cccc(CCNC(=O)c2cccc(Nc3nc4ccccc4[nH]3)c2)c1
InChIInChI=1S/C26H26N4O3/c1-17(14-24(31)32)19-7-4-6-18(15-19)12-13-27-25(33)20-8-5-9-21(16-20)28-26-29-22-10-2-3-11-23(22)30-26/h2-11,15-17H,12-14H2,1H3,(H,27,33)(H,31,32)(H2,28,29,30)
InChIKeyYGXCPUALRJGGBF-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.86
Rot. Bonds9

About 3-[3-[2-[[3-(1H-benzimidazol-2-ylamino)benzoyl]amino]ethyl]phenyl]butanoic acid

3-[3-[2-[[3-(1H-benzimidazol-2-ylamino)benzoyl]amino]ethyl]phenyl]butanoic acid (PubChem CID 67613894) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[3-[2-[[3-(1H-benzimidazol-2-ylamino)benzoyl]amino]ethyl]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[3-[2-[[3-(1H-benzimidazol-2-ylamino)benzoyl]amino]ethyl]phenyl]butanoic acid
PubChem CID67613894
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name3-[3-[2-[[3-(1H-benzimidazol-2-ylamino)benzoyl]amino]ethyl]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1cccc(CCNC(=O)c2cccc(Nc3nc4ccccc4[nH]3)c2)c1
InChIInChI=1S/C26H26N4O3/c1-17(14-24(31)32)19-7-4-6-18(15-19)12-13-27-25(33)20-8-5-9-21(16-20)28-26-29-22-10-2-3-11-23(22)30-26/h2-11,15-17H,12-14H2,1H3,(H,27,33)(H,31,32)(H2,28,29,30)
InChIKeyYGXCPUALRJGGBF-UHFFFAOYSA-N
XLogP4.86
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[[3-[3-(1H-benzimidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 102023138
N-[3-(1H-benzimidazol-2-ylamino)phenyl]-4-phenylbenzamide
CID 156631123
3-[[3-[[2-(1H-benzimidazol-2-yl)acetyl]amino]benzoyl]amino]propanoic acid
CID 70347028
4-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)benzamide
CID 100577407
1-[4-(1H-benzimidazol-2-ylamino)phenyl]-3-methylbutan-2-one
CID 59609955
3-(ethylsulfonylamino)-N-(2-phenylethyl)benzamide
CID 36701806
3-(acridin-9-ylamino)-N-[2-[[3-(acridin-9-ylamino)benzoyl]amino]ethyl]benzamide
CID 5088765
N-(1H-benzimidazol-2-yl)-3-(phenylsulfamoyl)benzamide
CID 155294875
N-(1H-benzimidazol-2-yl)-3-(2,2-dimethylpropanoylamino)benzamide
CID 30476399
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-propoxybenzamide
CID 21008909
3-N-(3-acetylphenyl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109055307
4-(1H-benzimidazol-2-ylamino)benzoic acid
CID 10332480

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[3-(1H-benzimidazol-2-ylamino)benzoyl]amino]ethyl]phenyl]butanoic acid?
The IUPAC name of 3-[3-[2-[[3-(1H-benzimidazol-2-ylamino)benzoyl]amino]ethyl]phenyl]butanoic acid (CID 67613894) is 3-[3-[2-[[3-(1H-benzimidazol-2-ylamino)benzoyl]amino]ethyl]phenyl]butanoic acid.
What is the SMILES notation for 3-[3-[2-[[3-(1H-benzimidazol-2-ylamino)benzoyl]amino]ethyl]phenyl]butanoic acid?
The canonical SMILES for 3-[3-[2-[[3-(1H-benzimidazol-2-ylamino)benzoyl]amino]ethyl]phenyl]butanoic acid is CC(CC(=O)O)c1cccc(CCNC(=O)c2cccc(Nc3nc4ccccc4[nH]3)c2)c1.
What is the InChIKey of 3-[3-[2-[[3-(1H-benzimidazol-2-ylamino)benzoyl]amino]ethyl]phenyl]butanoic acid?
The InChIKey is YGXCPUALRJGGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-17(14-24(31)32)19-7-4-6-18(15-19)12-13-27-25(33)20-8-5-9-21(16-20)28-26-29-22-10-2-3-11-23(22)30-26/h2-11,15-17H,12-14H2,1H3,(H,27,33)(H,31,32)(H2,28,29,30).
What are the key properties of 3-[3-[2-[[3-(1H-benzimidazol-2-ylamino)benzoyl]amino]ethyl]phenyl]butanoic acid?
3-[3-[2-[[3-(1H-benzimidazol-2-ylamino)benzoyl]amino]ethyl]phenyl]butanoic acid has a molecular weight of 442.52 g/mol, XLogP of 4.86, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[[3-(1H-benzimidazol-2-ylamino)benzoyl]amino]ethyl]phenyl]butanoic acid is sourced from PubChem (CID 67613894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).