(2S)-2-amino-N-[[2-ethoxy-5-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid

C27H34F3N3O6 — CID 155516545

About (2S)-2-amino-N-[[2-ethoxy-5-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-N-[[2-ethoxy-5-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 155516545) has the molecular formula C27H34F3N3O6 and a molecular weight of 553.58 g/mol. Its IUPAC name is (2S)-2-amino-N-[[2-ethoxy-5-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[[2-ethoxy-5-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155516545
• Molecular Formula: C27H34F3N3O6
• Molecular Weight: 553.58 g/mol
• Exact Mass: 553.24
• IUPAC Name: (2S)-2-amino-N-[[2-ethoxy-5-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
• SMILES: CCOc1ccc(C(=O)N2CCCC2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H33N3O4.C2HF3O2/c1-4-32-23-8-7-18(25(31)28-9-5-6-10-28)13-19(23)15-27-24(30)22(26)14-21-16(2)11-20(29)12-17(21)3;3-2(4,5)1(6)7/h7-8,11-13,22,29H,4-6,9-10,14-15,26H2,1-3H3,(H,27,30);(H,6,7)/t22-;/m0./s1
• InChIKey: SGRLDGORBUCNFJ-FTBISJDPSA-N
• XLogP: 3.46
• TPSA: 142.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.58
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[2-ethoxy-5-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-amino-N-[[2-ethoxy-5-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (CID 155516545) is (2S)-2-amino-N-[[2-ethoxy-5-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-amino-N-[[2-ethoxy-5-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-amino-N-[[2-ethoxy-5-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid is CCOc1ccc(C(=O)N2CCCC2)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-[[2-ethoxy-5-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is SGRLDGORBUCNFJ-FTBISJDPSA-N. The full InChI is InChI=1S/C25H33N3O4.C2HF3O2/c1-4-32-23-8-7-18(25(31)28-9-5-6-10-28)13-19(23)15-27-24(30)22(26)14-21-16(2)11-20(29)12-17(21)3;3-2(4,5)1(6)7/h7-8,11-13,22,29H,4-6,9-10,14-15,26H2,1-3H3,(H,27,30);(H,6,7)/t22-;/m0./s1.

What are the key properties of (2S)-2-amino-N-[[2-ethoxy-5-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?

(2S)-2-amino-N-[[2-ethoxy-5-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 553.58 g/mol, XLogP of 3.46, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[[2-ethoxy-5-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155516545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).