3-[[4-[1-[4-(1-benzofuran-2-yl)phenyl]hexan-2-ylamino]benzoyl]amino]propanoic acid

C30H32N2O4 — CID 146224351

IUPAC3-[[4-[1-[4-(1-benzofuran-2-yl)phenyl]hexan-2-ylamino]benzoyl]amino]propanoic acid
SMILESCCCCC(Cc1ccc(-c2cc3ccccc3o2)cc1)Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C30H32N2O4/c1-2-3-7-26(32-25-15-13-23(14-16-25)30(35)31-18-17-29(33)34)19-21-9-11-22(12-10-21)28-20-24-6-4-5-8-27(24)36-28/h4-6,8-16,20,26,32H,2-3,7,17-19H2,1H3,(H,31,35)(H,33,34)
InChIKeyQKQSBXXNCYOAEU-UHFFFAOYSA-N
MW484.60 g/mol
LogP6.52
Rot. Bonds12

About 3-[[4-[1-[4-(1-benzofuran-2-yl)phenyl]hexan-2-ylamino]benzoyl]amino]propanoic acid

3-[[4-[1-[4-(1-benzofuran-2-yl)phenyl]hexan-2-ylamino]benzoyl]amino]propanoic acid (PubChem CID 146224351) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 3-[[4-[1-[4-(1-benzofuran-2-yl)phenyl]hexan-2-ylamino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[4-(1-benzofuran-2-yl)phenyl]hexan-2-ylamino]benzoyl]amino]propanoic acid
PubChem CID146224351
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name3-[[4-[1-[4-(1-benzofuran-2-yl)phenyl]hexan-2-ylamino]benzoyl]amino]propanoic acid
SMILESCCCCC(Cc1ccc(-c2cc3ccccc3o2)cc1)Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C30H32N2O4/c1-2-3-7-26(32-25-15-13-23(14-16-25)30(35)31-18-17-29(33)34)19-21-9-11-22(12-10-21)28-20-24-6-4-5-8-27(24)36-28/h4-6,8-16,20,26,32H,2-3,7,17-19H2,1H3,(H,31,35)(H,33,34)
InChIKeyQKQSBXXNCYOAEU-UHFFFAOYSA-N
XLogP6.52
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[1-[4-(1-benzofuran-2-yl)phenyl]hexan-2-ylamino]benzoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-1-oxohexan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146239959
3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224122
3-[[4-[[(2S)-1-[4-(4-methylphenyl)phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
CID 152823886
3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224297
3-[[4-[[1-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224503
3-[[4-[[(2S,3S)-1-[[6-(1-benzofuran-2-yl)-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224280
3-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid
CID 146250309
2-[[4-[1-[4-(1-benzofuran-2-yl)anilino]-1-oxooctan-2-yl]oxybenzoyl]amino]ethyl-methylphosphinic acid
CID 90139564
5-[4-[[(1S)-2-[4-(1-benzofuran-2-yl)phenyl]-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]amino]phenyl]-5-oxopentanoic acid
CID 160940214
3-[[4-[[1-[4-(1-benzofuran-2-yl)-3-chlorophenoxy]-3,3-dimethylbutan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224457
(3S)-4-[[4-(1-benzofuran-2-yl)benzoyl]amino]-3-hydroxybutanoic acid
CID 22093535
3-[[4-[1-(2-cyclopropyl-5-phenylfuran-3-yl)butylamino]benzoyl]amino]propanoic acid
CID 143799638

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[4-(1-benzofuran-2-yl)phenyl]hexan-2-ylamino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[4-(1-benzofuran-2-yl)phenyl]hexan-2-ylamino]benzoyl]amino]propanoic acid (CID 146224351) is 3-[[4-[1-[4-(1-benzofuran-2-yl)phenyl]hexan-2-ylamino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[4-(1-benzofuran-2-yl)phenyl]hexan-2-ylamino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[4-(1-benzofuran-2-yl)phenyl]hexan-2-ylamino]benzoyl]amino]propanoic acid is CCCCC(Cc1ccc(-c2cc3ccccc3o2)cc1)Nc1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[1-[4-(1-benzofuran-2-yl)phenyl]hexan-2-ylamino]benzoyl]amino]propanoic acid?
The InChIKey is QKQSBXXNCYOAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-2-3-7-26(32-25-15-13-23(14-16-25)30(35)31-18-17-29(33)34)19-21-9-11-22(12-10-21)28-20-24-6-4-5-8-27(24)36-28/h4-6,8-16,20,26,32H,2-3,7,17-19H2,1H3,(H,31,35)(H,33,34).
What are the key properties of 3-[[4-[1-[4-(1-benzofuran-2-yl)phenyl]hexan-2-ylamino]benzoyl]amino]propanoic acid?
3-[[4-[1-[4-(1-benzofuran-2-yl)phenyl]hexan-2-ylamino]benzoyl]amino]propanoic acid has a molecular weight of 484.60 g/mol, XLogP of 6.52, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[4-(1-benzofuran-2-yl)phenyl]hexan-2-ylamino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146224351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).