3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid

C38H36N2O6 — CID 69429255

About 3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid

3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid (PubChem CID 69429255) has the molecular formula C38H36N2O6 and a molecular weight of 616.71 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
• PubChem CID: 69429255
• Molecular Formula: C38H36N2O6
• Molecular Weight: 616.71 g/mol
• Exact Mass: 616.26
• IUPAC Name: 3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
• SMILES: COc1ccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N(C)c2cccc3ccccc23)cc1OC
• InChI: InChI=1S/C38H36N2O6/c1-39(33-18-10-12-27-11-4-5-13-28(27)33)37(43)31-16-8-6-14-29(31)30-15-7-9-17-32(30)38(44)40(24-22-36(41)42)23-21-26-19-20-34(45-2)35(25-26)46-3/h4-20,25H,21-24H2,1-3H3,(H,41,42)
• InChIKey: JNXRATYNFKAOED-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.71
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid (CID 69429255) is 3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid is COc1ccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N(C)c2cccc3ccccc23)cc1OC.

What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

The InChIKey is JNXRATYNFKAOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O6/c1-39(33-18-10-12-27-11-4-5-13-28(27)33)37(43)31-16-8-6-14-29(31)30-15-7-9-17-32(30)38(44)40(24-22-36(41)42)23-21-26-19-20-34(45-2)35(25-26)46-3/h4-20,25H,21-24H2,1-3H3,(H,41,42).

What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid has a molecular weight of 616.71 g/mol, XLogP of 6.96, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 69429255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).