(2S)-2-amino-N-[[5-[[benzyl(methyl)amino]methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid

C31H38F3N3O5 — CID 155566581

About (2S)-2-amino-N-[[5-[[benzyl(methyl)amino]methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-N-[[5-[[benzyl(methyl)amino]methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 155566581) has the molecular formula C31H38F3N3O5 and a molecular weight of 589.66 g/mol. Its IUPAC name is (2S)-2-amino-N-[[5-[[benzyl(methyl)amino]methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[[5-[[benzyl(methyl)amino]methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155566581
• Molecular Formula: C31H38F3N3O5
• Molecular Weight: 589.66 g/mol
• Exact Mass: 589.28
• IUPAC Name: (2S)-2-amino-N-[[5-[[benzyl(methyl)amino]methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
• SMILES: CCOc1ccc(CN(C)Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H37N3O3.C2HF3O2/c1-5-35-28-12-11-23(19-32(4)18-22-9-7-6-8-10-22)15-24(28)17-31-29(34)27(30)16-26-20(2)13-25(33)14-21(26)3;3-2(4,5)1(6)7/h6-15,27,33H,5,16-19,30H2,1-4H3,(H,31,34);(H,6,7)/t27-;/m0./s1
• InChIKey: UVPPWKCLRRDADJ-YCBFMBTMSA-N
• XLogP: 4.86
• TPSA: 125.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.66
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[5-[[benzyl(methyl)amino]methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-amino-N-[[5-[[benzyl(methyl)amino]methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (CID 155566581) is (2S)-2-amino-N-[[5-[[benzyl(methyl)amino]methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-amino-N-[[5-[[benzyl(methyl)amino]methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-amino-N-[[5-[[benzyl(methyl)amino]methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid is CCOc1ccc(CN(C)Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-amino-N-[[5-[[benzyl(methyl)amino]methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is UVPPWKCLRRDADJ-YCBFMBTMSA-N. The full InChI is InChI=1S/C29H37N3O3.C2HF3O2/c1-5-35-28-12-11-23(19-32(4)18-22-9-7-6-8-10-22)15-24(28)17-31-29(34)27(30)16-26-20(2)13-25(33)14-21(26)3;3-2(4,5)1(6)7/h6-15,27,33H,5,16-19,30H2,1-4H3,(H,31,34);(H,6,7)/t27-;/m0./s1.

What are the key properties of (2S)-2-amino-N-[[5-[[benzyl(methyl)amino]methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?

(2S)-2-amino-N-[[5-[[benzyl(methyl)amino]methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 589.66 g/mol, XLogP of 4.86, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[[5-[[benzyl(methyl)amino]methyl]-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155566581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).