4-[1-benzofuran-6-ylmethyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid

C28H32N2O5 — CID 70558983

IUPAC4-[1-benzofuran-6-ylmethyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid
SMILESCc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)N(CCCC(=O)O)Cc2ccc3ccoc3c2)c1
InChIInChI=1S/C28H32N2O5/c1-19-13-20(2)15-22(14-19)17-25(31)30-11-9-28(30,3)27(34)29(10-4-5-26(32)33)18-21-6-7-23-8-12-35-24(23)16-21/h6-8,12-16H,4-5,9-11,17-18H2,1-3H3,(H,32,33)
InChIKeyBLPHZINRBPJFLG-UHFFFAOYSA-N
MW476.57 g/mol
LogP4.48
Rot. Bonds9

About 4-[1-benzofuran-6-ylmethyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid

4-[1-benzofuran-6-ylmethyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid (PubChem CID 70558983) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 4-[1-benzofuran-6-ylmethyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[1-benzofuran-6-ylmethyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid
PubChem CID70558983
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name4-[1-benzofuran-6-ylmethyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid
SMILESCc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)N(CCCC(=O)O)Cc2ccc3ccoc3c2)c1
InChIInChI=1S/C28H32N2O5/c1-19-13-20(2)15-22(14-19)17-25(31)30-11-9-28(30,3)27(34)29(10-4-5-26(32)33)18-21-6-7-23-8-12-35-24(23)16-21/h6-8,12-16H,4-5,9-11,17-18H2,1-3H3,(H,32,33)
InChIKeyBLPHZINRBPJFLG-UHFFFAOYSA-N
XLogP4.48
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[1-benzofuran-6-ylmethyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic 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

6-[2-({cyclopropyl[4-(Furan-2-Yl)benzene-1-Carbonyl]amino}methyl)phenoxy]hexanoic Acid
CID 86281822
(E)-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phenoxy]-4-methyl-hex-4-enoic acid
CID 121269371
6-[2-({[4-(Furan-2-Yl)benzene-1-Carbonyl](Propan-2-Yl)amino}methyl)phenoxy]hexanoic Acid
CID 117629789
4-Benzofuran-5-yl-1-dibutylcarbamoylmethyl-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10391487
(2R,3R,4S)-4-Benzofuran-6-yl-1-dibutylcarbamoylmethyl-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10649266
1-(4-(5-Isobutylbenzofuran-2-yl)benzyl)azetidine-3-carboxylic acid
CID 16737504
1-(4-(5-Butylbenzofuran-2-yl)benzyl)azetidine-3-carboxylic acid
CID 16737667
4-[1-Benzofuran-6-ylmethyl-[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]amino]butanoic acid
CID 70558275
4-[1-Benzofuran-6-ylmethyl-[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid
CID 70559086
4-[[1-[2-(1-Benzofuran-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-(1-benzofuran-6-ylmethyl)amino]butanoic acid
CID 89894240
4-[[1-[2-(1-Benzofuran-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid
CID 89894353
US10188627, Comparator Cmpd. 1
CID 117629817

Frequently Asked Questions

What is the IUPAC name of 4-[1-benzofuran-6-ylmethyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[1-benzofuran-6-ylmethyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid (CID 70558983) is 4-[1-benzofuran-6-ylmethyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[1-benzofuran-6-ylmethyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[1-benzofuran-6-ylmethyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid is Cc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)N(CCCC(=O)O)Cc2ccc3ccoc3c2)c1.
What is the InChIKey of 4-[1-benzofuran-6-ylmethyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid?
The InChIKey is BLPHZINRBPJFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-19-13-20(2)15-22(14-19)17-25(31)30-11-9-28(30,3)27(34)29(10-4-5-26(32)33)18-21-6-7-23-8-12-35-24(23)16-21/h6-8,12-16H,4-5,9-11,17-18H2,1-3H3,(H,32,33).
What are the key properties of 4-[1-benzofuran-6-ylmethyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid?
4-[1-benzofuran-6-ylmethyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid has a molecular weight of 476.57 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzofuran-6-ylmethyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 70558983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).