4-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid

C26H31ClN2O4 — CID 70556496

IUPAC4-[(4-chlorophenyl)methyl-[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)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C26H31ClN2O4/c1-18-13-19(2)15-21(14-18)16-23(30)29-12-10-26(29,3)25(33)28(11-4-5-24(31)32)17-20-6-8-22(27)9-7-20/h6-9,13-15H,4-5,10-12,16-17H2,1-3H3,(H,31,32)
InChIKeyQMZPKFXBKKQXCI-UHFFFAOYSA-N
MW471.00 g/mol
LogP4.38
Rot. Bonds9

About 4-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid

4-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid (PubChem CID 70556496) has the molecular formula C26H31ClN2O4 and a molecular weight of 471.00 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid
PubChem CID70556496
Molecular FormulaC26H31ClN2O4
Molecular Weight471.00 g/mol
Exact Mass470.20
IUPAC Name4-[(4-chlorophenyl)methyl-[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)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C26H31ClN2O4/c1-18-13-19(2)15-21(14-18)16-23(30)29-12-10-26(29,3)25(33)28(11-4-5-24(31)32)17-20-6-8-22(27)9-7-20/h6-9,13-15H,4-5,10-12,16-17H2,1-3H3,(H,31,32)
InChIKeyQMZPKFXBKKQXCI-UHFFFAOYSA-N
XLogP4.38
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid (CID 70556496) is 4-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[(4-chlorophenyl)methyl-[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)Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid?
The InChIKey is QMZPKFXBKKQXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O4/c1-18-13-19(2)15-21(14-18)16-23(30)29-12-10-26(29,3)25(33)28(11-4-5-24(31)32)17-20-6-8-22(27)9-7-20/h6-9,13-15H,4-5,10-12,16-17H2,1-3H3,(H,31,32).
What are the key properties of 4-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid?
4-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid has a molecular weight of 471.00 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 70556496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).