3-[2-(4-methylphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid

C35H36N2O4 — CID 69428930

IUPAC3-[2-(4-methylphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid
SMILESCc1ccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N[C@H](C)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H36N2O4/c1-24-12-16-27(17-13-24)20-22-37(23-21-33(38)39)35(41)32-11-7-5-9-30(32)29-8-4-6-10-31(29)34(40)36-26(3)28-18-14-25(2)15-19-28/h4-19,26H,20-23H2,1-3H3,(H,36,40)(H,38,39)/t26-/m1/s1
InChIKeyPRLJNAJUQXCJQT-AREMUKBSSA-N
MW548.68 g/mol
LogP6.62
Rot. Bonds11

About 3-[2-(4-methylphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid

3-[2-(4-methylphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid (PubChem CID 69428930) has the molecular formula C35H36N2O4 and a molecular weight of 548.68 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid
PubChem CID69428930
Molecular FormulaC35H36N2O4
Molecular Weight548.68 g/mol
Exact Mass548.27
IUPAC Name3-[2-(4-methylphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid
SMILESCc1ccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N[C@H](C)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H36N2O4/c1-24-12-16-27(17-13-24)20-22-37(23-21-33(38)39)35(41)32-11-7-5-9-30(32)29-8-4-6-10-31(29)34(40)36-26(3)28-18-14-25(2)15-19-28/h4-19,26H,20-23H2,1-3H3,(H,36,40)(H,38,39)/t26-/m1/s1
InChIKeyPRLJNAJUQXCJQT-AREMUKBSSA-N
XLogP6.62
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-(4-methylphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

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
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-(1-phenylethylcarbamoyl)phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid
CID 69430275
3-[2-(2,3-dimethoxyphenyl)ethyl-[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
CID 69429290
3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid
CID 69427674
3-[[2-[2-[(2,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid
CID 69426125
3-[[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid
CID 69430270
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-(2,4-dichlorophenyl)ethyl-[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69427843

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[2-(4-methylphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid (CID 69428930) is 3-[2-(4-methylphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-(4-methylphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[2-(4-methylphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid is Cc1ccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N[C@H](C)c2ccc(C)cc2)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid?
The InChIKey is PRLJNAJUQXCJQT-AREMUKBSSA-N. The full InChI is InChI=1S/C35H36N2O4/c1-24-12-16-27(17-13-24)20-22-37(23-21-33(38)39)35(41)32-11-7-5-9-30(32)29-8-4-6-10-31(29)34(40)36-26(3)28-18-14-25(2)15-19-28/h4-19,26H,20-23H2,1-3H3,(H,36,40)(H,38,39)/t26-/m1/s1.
What are the key properties of 3-[2-(4-methylphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid?
3-[2-(4-methylphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid has a molecular weight of 548.68 g/mol, XLogP of 6.62, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 69428930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).