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

C37H34N2O4 — CID 69429392

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

3-[[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid (PubChem CID 69429392) has the molecular formula C37H34N2O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is 3-[[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid
• PubChem CID: 69429392
• Molecular Formula: C37H34N2O4
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.25
• IUPAC Name: 3-[[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid
• SMILES: Cc1ccccc1CCN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)N(C)c1cccc2ccccc12
• InChI: InChI=1S/C37H34N2O4/c1-26-12-3-4-13-27(26)22-24-39(25-23-35(40)41)37(43)33-20-10-8-18-31(33)30-17-7-9-19-32(30)36(42)38(2)34-21-11-15-28-14-5-6-16-29(28)34/h3-21H,22-25H2,1-2H3,(H,40,41)
• InChIKey: PKYMOHAHOXDIEB-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid (CID 69429392) is 3-[[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid is Cc1ccccc1CCN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)N(C)c1cccc2ccccc12.

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

The InChIKey is PKYMOHAHOXDIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N2O4/c1-26-12-3-4-13-27(26)22-24-39(25-23-35(40)41)37(43)33-20-10-8-18-31(33)30-17-7-9-19-32(30)36(42)38(2)34-21-11-15-28-14-5-6-16-29(28)34/h3-21H,22-25H2,1-2H3,(H,40,41).

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

3-[[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid has a molecular weight of 570.69 g/mol, XLogP of 7.25, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 69429392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).