3-[[4-[2-(4-cyclohexylphenyl)-3-(1-naphthalen-2-ylethylamino)-3-oxopropyl]benzoyl]amino]propanoic acid

C37H40N2O4 — CID 20742243

About 3-[[4-[2-(4-cyclohexylphenyl)-3-(1-naphthalen-2-ylethylamino)-3-oxopropyl]benzoyl]amino]propanoic acid

3-[[4-[2-(4-cyclohexylphenyl)-3-(1-naphthalen-2-ylethylamino)-3-oxopropyl]benzoyl]amino]propanoic acid (PubChem CID 20742243) has the molecular formula C37H40N2O4 and a molecular weight of 576.74 g/mol. Its IUPAC name is 3-[[4-[2-(4-cyclohexylphenyl)-3-(1-naphthalen-2-ylethylamino)-3-oxopropyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-(4-cyclohexylphenyl)-3-(1-naphthalen-2-ylethylamino)-3-oxopropyl]benzoyl]amino]propanoic acid
• PubChem CID: 20742243
• Molecular Formula: C37H40N2O4
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.30
• IUPAC Name: 3-[[4-[2-(4-cyclohexylphenyl)-3-(1-naphthalen-2-ylethylamino)-3-oxopropyl]benzoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(C2CCCCC2)cc1)c1ccc2ccccc2c1
• InChI: InChI=1S/C37H40N2O4/c1-25(32-20-17-28-9-5-6-10-33(28)24-32)39-37(43)34(30-18-15-29(16-19-30)27-7-3-2-4-8-27)23-26-11-13-31(14-12-26)36(42)38-22-21-35(40)41/h5-6,9-20,24-25,27,34H,2-4,7-8,21-23H2,1H3,(H,38,42)(H,39,43)(H,40,41)
• InChIKey: BDWKMDAVESJWLO-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(4-cyclohexylphenyl)-3-(1-naphthalen-2-ylethylamino)-3-oxopropyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[2-(4-cyclohexylphenyl)-3-(1-naphthalen-2-ylethylamino)-3-oxopropyl]benzoyl]amino]propanoic acid (CID 20742243) is 3-[[4-[2-(4-cyclohexylphenyl)-3-(1-naphthalen-2-ylethylamino)-3-oxopropyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[2-(4-cyclohexylphenyl)-3-(1-naphthalen-2-ylethylamino)-3-oxopropyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[2-(4-cyclohexylphenyl)-3-(1-naphthalen-2-ylethylamino)-3-oxopropyl]benzoyl]amino]propanoic acid is CC(NC(=O)C(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(C2CCCCC2)cc1)c1ccc2ccccc2c1.

What is the InChIKey of 3-[[4-[2-(4-cyclohexylphenyl)-3-(1-naphthalen-2-ylethylamino)-3-oxopropyl]benzoyl]amino]propanoic acid?

The InChIKey is BDWKMDAVESJWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O4/c1-25(32-20-17-28-9-5-6-10-33(28)24-32)39-37(43)34(30-18-15-29(16-19-30)27-7-3-2-4-8-27)23-26-11-13-31(14-12-26)36(42)38-22-21-35(40)41/h5-6,9-20,24-25,27,34H,2-4,7-8,21-23H2,1H3,(H,38,42)(H,39,43)(H,40,41).

What are the key properties of 3-[[4-[2-(4-cyclohexylphenyl)-3-(1-naphthalen-2-ylethylamino)-3-oxopropyl]benzoyl]amino]propanoic acid?

3-[[4-[2-(4-cyclohexylphenyl)-3-(1-naphthalen-2-ylethylamino)-3-oxopropyl]benzoyl]amino]propanoic acid has a molecular weight of 576.74 g/mol, XLogP of 7.30, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-(4-cyclohexylphenyl)-3-(1-naphthalen-2-ylethylamino)-3-oxopropyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20742243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).