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

C36H30Cl2N2O4 — CID 69433573

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

3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid (PubChem CID 69433573) has the molecular formula C36H30Cl2N2O4 and a molecular weight of 625.55 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
• PubChem CID: 69433573
• Molecular Formula: C36H30Cl2N2O4
• Molecular Weight: 625.55 g/mol
• Exact Mass: 624.16
• IUPAC Name: 3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
• SMILES: CN(C(=O)c1ccccc1-c1ccccc1C(=O)N(CCC(=O)O)CCc1ccc(Cl)cc1Cl)c1cccc2ccccc12
• InChI: InChI=1S/C36H30Cl2N2O4/c1-39(33-16-8-10-24-9-2-3-11-27(24)33)35(43)30-14-6-4-12-28(30)29-13-5-7-15-31(29)36(44)40(22-20-34(41)42)21-19-25-17-18-26(37)23-32(25)38/h2-18,23H,19-22H2,1H3,(H,41,42)
• InChIKey: SQHRMUNWUYCSDZ-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.55
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid (CID 69433573) is 3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid is CN(C(=O)c1ccccc1-c1ccccc1C(=O)N(CCC(=O)O)CCc1ccc(Cl)cc1Cl)c1cccc2ccccc12.

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

The InChIKey is SQHRMUNWUYCSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30Cl2N2O4/c1-39(33-16-8-10-24-9-2-3-11-27(24)33)35(43)30-14-6-4-12-28(30)29-13-5-7-15-31(29)36(44)40(22-20-34(41)42)21-19-25-17-18-26(37)23-32(25)38/h2-18,23H,19-22H2,1H3,(H,41,42).

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

3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid has a molecular weight of 625.55 g/mol, XLogP of 8.25, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 69433573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).