3-[2-(2,3-dimethoxyphenyl)ethyl-[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid

C35H36N2O6 — CID 69429290

IUPAC3-[2-(2,3-dimethoxyphenyl)ethyl-[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
SMILESCOc1cccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NC(C)c2ccccc2)c1OC
InChIInChI=1S/C35H36N2O6/c1-24(25-12-5-4-6-13-25)36-34(40)29-17-9-7-15-27(29)28-16-8-10-18-30(28)35(41)37(23-21-32(38)39)22-20-26-14-11-19-31(42-2)33(26)43-3/h4-19,24H,20-23H2,1-3H3,(H,36,40)(H,38,39)
InChIKeyHJCWXCWNRFPIEC-UHFFFAOYSA-N
MW580.68 g/mol
LogP6.02
Rot. Bonds13

About 3-[2-(2,3-dimethoxyphenyl)ethyl-[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid

3-[2-(2,3-dimethoxyphenyl)ethyl-[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid (PubChem CID 69429290) has the molecular formula C35H36N2O6 and a molecular weight of 580.68 g/mol. Its IUPAC name is 3-[2-(2,3-dimethoxyphenyl)ethyl-[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-(2,3-dimethoxyphenyl)ethyl-[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
PubChem CID69429290
Molecular FormulaC35H36N2O6
Molecular Weight580.68 g/mol
Exact Mass580.26
IUPAC Name3-[2-(2,3-dimethoxyphenyl)ethyl-[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
SMILESCOc1cccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NC(C)c2ccccc2)c1OC
InChIInChI=1S/C35H36N2O6/c1-24(25-12-5-4-6-13-25)36-34(40)29-17-9-7-15-27(29)28-16-8-10-18-30(28)35(41)37(23-21-32(38)39)22-20-26-14-11-19-31(42-2)33(26)43-3/h4-19,24H,20-23H2,1-3H3,(H,36,40)(H,38,39)
InChIKeyHJCWXCWNRFPIEC-UHFFFAOYSA-N
XLogP6.02
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.68
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-[2-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2,3-dimethoxyphenyl)ethyl]amino]propanoic acid
CID 69430044
3-[[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid
CID 69430275
3-[2-(4-methylphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69428930
3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69427873
3-[[2-[2-[1-(4-fluorophenyl)ethylcarbamoyl]phenyl]benzoyl]-(2-pyridin-4-ylethyl)amino]propanoic acid
CID 69429524
3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69426032
3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid
CID 69434193
3-[[2-[2-[1-(4-fluorophenyl)ethylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69431332
3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid
CID 69432772
N-benzyl-2-[2-[2-(2,3-dimethoxyphenyl)ethyl-propylcarbamoyl]phenyl]-N-ethylbenzamide
CID 151577467
3-[[2-[2-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid
CID 69432834
3-[2-(4-methoxyphenyl)ethyl-[2-[2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69430026

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dimethoxyphenyl)ethyl-[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[2-(2,3-dimethoxyphenyl)ethyl-[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid (CID 69429290) is 3-[2-(2,3-dimethoxyphenyl)ethyl-[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-(2,3-dimethoxyphenyl)ethyl-[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[2-(2,3-dimethoxyphenyl)ethyl-[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid is COc1cccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NC(C)c2ccccc2)c1OC.
What is the InChIKey of 3-[2-(2,3-dimethoxyphenyl)ethyl-[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid?
The InChIKey is HJCWXCWNRFPIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O6/c1-24(25-12-5-4-6-13-25)36-34(40)29-17-9-7-15-27(29)28-16-8-10-18-30(28)35(41)37(23-21-32(38)39)22-20-26-14-11-19-31(42-2)33(26)43-3/h4-19,24H,20-23H2,1-3H3,(H,36,40)(H,38,39).
What are the key properties of 3-[2-(2,3-dimethoxyphenyl)ethyl-[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid?
3-[2-(2,3-dimethoxyphenyl)ethyl-[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid has a molecular weight of 580.68 g/mol, XLogP of 6.02, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dimethoxyphenyl)ethyl-[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 69429290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).