3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid

C35H36N2O7 — CID 69426032

About 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid

3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid (PubChem CID 69426032) has the molecular formula C35H36N2O7 and a molecular weight of 596.68 g/mol. Its IUPAC name is 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
• PubChem CID: 69426032
• Molecular Formula: C35H36N2O7
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.25
• IUPAC Name: 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
• SMILES: COc1ccc(OC)c(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NC(CO)c2ccccc2)c1
• InChI: InChI=1S/C35H36N2O7/c1-43-26-16-17-32(44-2)25(22-26)18-20-37(21-19-33(39)40)35(42)30-15-9-7-13-28(30)27-12-6-8-14-29(27)34(41)36-31(23-38)24-10-4-3-5-11-24/h3-17,22,31,38H,18-21,23H2,1-2H3,(H,36,41)(H,39,40)
• InChIKey: OMSGBOKZBWCRKU-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid (CID 69426032) is 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid is COc1ccc(OC)c(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NC(CO)c2ccccc2)c1.

What is the InChIKey of 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

The InChIKey is OMSGBOKZBWCRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O7/c1-43-26-16-17-32(44-2)25(22-26)18-20-37(21-19-33(39)40)35(42)30-15-9-7-13-28(30)27-12-6-8-14-29(27)34(41)36-31(23-38)24-10-4-3-5-11-24/h3-17,22,31,38H,18-21,23H2,1-2H3,(H,36,41)(H,39,40).

What are the key properties of 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid has a molecular weight of 596.68 g/mol, XLogP of 4.99, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 69426032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).