(2S)-2-amino-N-[(4R)-6-(1-benzofuran-2-ylmethyl)-1-benzoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid

C38H36F3N3O6 — CID 155527040

About (2S)-2-amino-N-[(4R)-6-(1-benzofuran-2-ylmethyl)-1-benzoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-N-[(4R)-6-(1-benzofuran-2-ylmethyl)-1-benzoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 155527040) has the molecular formula C38H36F3N3O6 and a molecular weight of 687.72 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4R)-6-(1-benzofuran-2-ylmethyl)-1-benzoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(4R)-6-(1-benzofuran-2-ylmethyl)-1-benzoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155527040
• Molecular Formula: C38H36F3N3O6
• Molecular Weight: 687.72 g/mol
• Exact Mass: 687.26
• IUPAC Name: (2S)-2-amino-N-[(4R)-6-(1-benzofuran-2-ylmethyl)-1-benzoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(Cc3cc4ccccc4o3)cc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C36H35N3O4.C2HF3O2/c1-22-16-27(40)17-23(2)29(22)21-31(37)35(41)38-32-14-15-39(36(42)25-8-4-3-5-9-25)33-13-12-24(19-30(32)33)18-28-20-26-10-6-7-11-34(26)43-28;3-2(4,5)1(6)7/h3-13,16-17,19-20,31-32,40H,14-15,18,21,37H2,1-2H3,(H,38,41);(H,6,7)/t31-,32+;/m0./s1
• InChIKey: BZFBFEOBEMVLFS-XJEPUKKESA-N
• XLogP: 6.76
• TPSA: 146.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.72
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4R)-6-(1-benzofuran-2-ylmethyl)-1-benzoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-amino-N-[(4R)-6-(1-benzofuran-2-ylmethyl)-1-benzoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (CID 155527040) is (2S)-2-amino-N-[(4R)-6-(1-benzofuran-2-ylmethyl)-1-benzoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-amino-N-[(4R)-6-(1-benzofuran-2-ylmethyl)-1-benzoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-amino-N-[(4R)-6-(1-benzofuran-2-ylmethyl)-1-benzoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(Cc3cc4ccccc4o3)cc21.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-amino-N-[(4R)-6-(1-benzofuran-2-ylmethyl)-1-benzoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is BZFBFEOBEMVLFS-XJEPUKKESA-N. The full InChI is InChI=1S/C36H35N3O4.C2HF3O2/c1-22-16-27(40)17-23(2)29(22)21-31(37)35(41)38-32-14-15-39(36(42)25-8-4-3-5-9-25)33-13-12-24(19-30(32)33)18-28-20-26-10-6-7-11-34(26)43-28;3-2(4,5)1(6)7/h3-13,16-17,19-20,31-32,40H,14-15,18,21,37H2,1-2H3,(H,38,41);(H,6,7)/t31-,32+;/m0./s1.

What are the key properties of (2S)-2-amino-N-[(4R)-6-(1-benzofuran-2-ylmethyl)-1-benzoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?

(2S)-2-amino-N-[(4R)-6-(1-benzofuran-2-ylmethyl)-1-benzoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 687.72 g/mol, XLogP of 6.76, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(4R)-6-(1-benzofuran-2-ylmethyl)-1-benzoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155527040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).