3-[[2-[2-[benzyl(ethyl)carbamoyl]phenyl]benzoyl]-[2-(3-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid

C37H40N2O6 — CID 69426104

About 3-[[2-[2-[benzyl(ethyl)carbamoyl]phenyl]benzoyl]-[2-(3-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid

3-[[2-[2-[benzyl(ethyl)carbamoyl]phenyl]benzoyl]-[2-(3-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid (PubChem CID 69426104) has the molecular formula C37H40N2O6 and a molecular weight of 608.74 g/mol. Its IUPAC name is 3-[[2-[2-[benzyl(ethyl)carbamoyl]phenyl]benzoyl]-[2-(3-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-[benzyl(ethyl)carbamoyl]phenyl]benzoyl]-[2-(3-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid
• PubChem CID: 69426104
• Molecular Formula: C37H40N2O6
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.29
• IUPAC Name: 3-[[2-[2-[benzyl(ethyl)carbamoyl]phenyl]benzoyl]-[2-(3-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid
• SMILES: CCOc1cc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N(CC)Cc2ccccc2)ccc1OC
• InChI: InChI=1S/C37H40N2O6/c1-4-38(26-28-13-7-6-8-14-28)36(42)31-17-11-9-15-29(31)30-16-10-12-18-32(30)37(43)39(24-22-35(40)41)23-21-27-19-20-33(44-3)34(25-27)45-5-2/h6-20,25H,4-5,21-24,26H2,1-3H3,(H,40,41)
• InChIKey: IEIXKFBEKWMLAB-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[benzyl(ethyl)carbamoyl]phenyl]benzoyl]-[2-(3-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid?

The IUPAC name of 3-[[2-[2-[benzyl(ethyl)carbamoyl]phenyl]benzoyl]-[2-(3-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid (CID 69426104) is 3-[[2-[2-[benzyl(ethyl)carbamoyl]phenyl]benzoyl]-[2-(3-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid.

What is the SMILES notation for 3-[[2-[2-[benzyl(ethyl)carbamoyl]phenyl]benzoyl]-[2-(3-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid?

The canonical SMILES for 3-[[2-[2-[benzyl(ethyl)carbamoyl]phenyl]benzoyl]-[2-(3-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid is CCOc1cc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N(CC)Cc2ccccc2)ccc1OC.

What is the InChIKey of 3-[[2-[2-[benzyl(ethyl)carbamoyl]phenyl]benzoyl]-[2-(3-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid?

The InChIKey is IEIXKFBEKWMLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O6/c1-4-38(26-28-13-7-6-8-14-28)36(42)31-17-11-9-15-29(31)30-16-10-12-18-32(30)37(43)39(24-22-35(40)41)23-21-27-19-20-33(44-3)34(25-27)45-5-2/h6-20,25H,4-5,21-24,26H2,1-3H3,(H,40,41).

What are the key properties of 3-[[2-[2-[benzyl(ethyl)carbamoyl]phenyl]benzoyl]-[2-(3-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid?

3-[[2-[2-[benzyl(ethyl)carbamoyl]phenyl]benzoyl]-[2-(3-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid has a molecular weight of 608.74 g/mol, XLogP of 6.58, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[benzyl(ethyl)carbamoyl]phenyl]benzoyl]-[2-(3-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 69426104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).