3-[[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid

C34H34N2O4 — CID 69430275

IUPAC3-[[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid
SMILESCC(CN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)NC(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H34N2O4/c1-24(26-13-5-3-6-14-26)23-36(22-21-32(37)38)34(40)31-20-12-10-18-29(31)28-17-9-11-19-30(28)33(39)35-25(2)27-15-7-4-8-16-27/h3-20,24-25H,21-23H2,1-2H3,(H,35,39)(H,37,38)
InChIKeyPKVLQFDBBGCCTD-UHFFFAOYSA-N
MW534.66 g/mol
LogP6.57
Rot. Bonds11

About 3-[[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid

3-[[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid (PubChem CID 69430275) has the molecular formula C34H34N2O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is 3-[[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid
PubChem CID69430275
Molecular FormulaC34H34N2O4
Molecular Weight534.66 g/mol
Exact Mass534.25
IUPAC Name3-[[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid
SMILESCC(CN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)NC(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H34N2O4/c1-24(26-13-5-3-6-14-26)23-36(22-21-32(37)38)34(40)31-20-12-10-18-29(31)28-17-9-11-19-30(28)33(39)35-25(2)27-15-7-4-8-16-27/h3-20,24-25H,21-23H2,1-2H3,(H,35,39)(H,37,38)
InChIKeyPKVLQFDBBGCCTD-UHFFFAOYSA-N
XLogP6.57
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]-(2-phenylpropyl)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-[2-phenylpropyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
CID 69427382
3-[2-(4-methylphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69428930
3-[[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid
CID 69430244
3-[2-(2,3-dimethoxyphenyl)ethyl-[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
CID 69429290
3-[[2-[2-[1-(4-fluorophenyl)ethylcarbamoyl]phenyl]benzoyl]-(2-pyridin-4-ylethyl)amino]propanoic acid
CID 69429524
3-[[2-[2-[1-(4-fluorophenyl)ethylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69431332
3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid
CID 69428883
3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid
CID 69432772
3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid
CID 69426993
3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69427873
2-methyl-N-[(1R)-1-phenylethyl]benzamide
CID 681346
2-[2,6-bis(1-phenylethylcarbamoyl)phenyl]-1-N,3-N-bis(1-phenylethyl)benzene-1,3-dicarboxamide
CID 570721

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid?
The IUPAC name of 3-[[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid (CID 69430275) is 3-[[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid is CC(CN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)NC(C)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid?
The InChIKey is PKVLQFDBBGCCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O4/c1-24(26-13-5-3-6-14-26)23-36(22-21-32(37)38)34(40)31-20-12-10-18-29(31)28-17-9-11-19-30(28)33(39)35-25(2)27-15-7-4-8-16-27/h3-20,24-25H,21-23H2,1-2H3,(H,35,39)(H,37,38).
What are the key properties of 3-[[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid?
3-[[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid has a molecular weight of 534.66 g/mol, XLogP of 6.57, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid is sourced from PubChem (CID 69430275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).