(2S)-N-[(4R)-1-acetyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
C34H39F3N4O5 — CID 155523518
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S)-N-[(4R)-1-acetyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(CN3CCc4ccccc4C3)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C32H38N4O3.C2HF3O2/c1-20-14-26(38)15-21(2)27(20)17-29(33)32(39)34-30-11-13-36(22(3)37)31-9-8-23(16-28(30)31)18-35-12-10-24-6-4-5-7-25(24)19-35;3-2(4,5)1(6)7/h4-9,14-16,29-30,38H,10-13,17-19,33H2,1-3H3,(H,34,39);(H,6,7)/t29-,30+;/m0./s1
InChIKeyZIRIXAUZCMGMRO-XCCPJCIBSA-N
MW640.70 g/mol
LogP4.68
Rot. Bonds6
About (2S)-N-[(4R)-1-acetyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
(2S)-N-[(4R)-1-acetyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 155523518) has the molecular formula C34H39F3N4O5 and a molecular weight of 640.70 g/mol. Its IUPAC name is (2S)-N-[(4R)-1-acetyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid.
Molecular Properties
| Compound Name | (2S)-N-[(4R)-1-acetyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid |
|---|---|
| PubChem CID | 155523518 |
| Molecular Formula | C34H39F3N4O5 |
| Molecular Weight | 640.70 g/mol |
| Exact Mass | 640.29 |
| IUPAC Name | (2S)-N-[(4R)-1-acetyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid |
| SMILES | CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(CN3CCc4ccccc4C3)ccc21.O=C(O)C(F)(F)F |
| InChI | InChI=1S/C32H38N4O3.C2HF3O2/c1-20-14-26(38)15-21(2)27(20)17-29(33)32(39)34-30-11-13-36(22(3)37)31-9-8-23(16-28(30)31)18-35-12-10-24-6-4-5-7-25(24)19-35;3-2(4,5)1(6)7/h4-9,14-16,29-30,38H,10-13,17-19,33H2,1-3H3,(H,34,39);(H,6,7)/t29-,30+;/m0./s1 |
| InChIKey | ZIRIXAUZCMGMRO-XCCPJCIBSA-N |
| XLogP | 4.68 |
| TPSA | 136.20 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 46 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 640.70 |
| LogP ≤ 5 | 4.68 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Frequently Asked Questions
What is the IUPAC name of (2S)-N-[(4R)-1-acetyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-[(4R)-1-acetyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (CID 155523518) is (2S)-N-[(4R)-1-acetyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-[(4R)-1-acetyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-[(4R)-1-acetyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid is CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(CN3CCc4ccccc4C3)ccc21.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-[(4R)-1-acetyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZIRIXAUZCMGMRO-XCCPJCIBSA-N. The full InChI is InChI=1S/C32H38N4O3.C2HF3O2/c1-20-14-26(38)15-21(2)27(20)17-29(33)32(39)34-30-11-13-36(22(3)37)31-9-8-23(16-28(30)31)18-35-12-10-24-6-4-5-7-25(24)19-35;3-2(4,5)1(6)7/h4-9,14-16,29-30,38H,10-13,17-19,33H2,1-3H3,(H,34,39);(H,6,7)/t29-,30+;/m0./s1.
What are the key properties of (2S)-N-[(4R)-1-acetyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
(2S)-N-[(4R)-1-acetyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 640.70 g/mol, XLogP of 4.68, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4R)-1-acetyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155523518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155523518 — identifiers, structure, computed properties (public domain)
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