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

C31H34F3N3O5 — CID 155518551

IUPAC(2S)-N-[(4R)-1-acetyl-6-benzyl-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(Cc3ccccc3)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C29H33N3O3.C2HF3O2/c1-18-13-23(34)14-19(2)24(18)17-26(30)29(35)31-27-11-12-32(20(3)33)28-10-9-22(16-25(27)28)15-21-7-5-4-6-8-21;3-2(4,5)1(6)7/h4-10,13-14,16,26-27,34H,11-12,15,17,30H2,1-3H3,(H,31,35);(H,6,7)/t26-,27+;/m0./s1
InChIKeyVBKVFIHTQWQHKR-MFHXMFJOSA-N
MW585.62 g/mol
LogP4.72
Rot. Bonds6

About (2S)-N-[(4R)-1-acetyl-6-benzyl-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-benzyl-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 155518551) has the molecular formula C31H34F3N3O5 and a molecular weight of 585.62 g/mol. Its IUPAC name is (2S)-N-[(4R)-1-acetyl-6-benzyl-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-benzyl-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID155518551
Molecular FormulaC31H34F3N3O5
Molecular Weight585.62 g/mol
Exact Mass585.25
IUPAC Name(2S)-N-[(4R)-1-acetyl-6-benzyl-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(Cc3ccccc3)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C29H33N3O3.C2HF3O2/c1-18-13-23(34)14-19(2)24(18)17-26(30)29(35)31-27-11-12-32(20(3)33)28-10-9-22(16-25(27)28)15-21-7-5-4-6-8-21;3-2(4,5)1(6)7/h4-10,13-14,16,26-27,34H,11-12,15,17,30H2,1-3H3,(H,31,35);(H,6,7)/t26-,27+;/m0./s1
InChIKeyVBKVFIHTQWQHKR-MFHXMFJOSA-N
XLogP4.72
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.62
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(4R)-1-acetyl-6-benzyl-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4R)-1-acetyl-6-benzyl-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-benzyl-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (CID 155518551) is (2S)-N-[(4R)-1-acetyl-6-benzyl-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-benzyl-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-benzyl-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(Cc3ccccc3)ccc21.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-[(4R)-1-acetyl-6-benzyl-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is VBKVFIHTQWQHKR-MFHXMFJOSA-N. The full InChI is InChI=1S/C29H33N3O3.C2HF3O2/c1-18-13-23(34)14-19(2)24(18)17-26(30)29(35)31-27-11-12-32(20(3)33)28-10-9-22(16-25(27)28)15-21-7-5-4-6-8-21;3-2(4,5)1(6)7/h4-10,13-14,16,26-27,34H,11-12,15,17,30H2,1-3H3,(H,31,35);(H,6,7)/t26-,27+;/m0./s1.
What are the key properties of (2S)-N-[(4R)-1-acetyl-6-benzyl-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-benzyl-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 585.62 g/mol, XLogP of 4.72, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4R)-1-acetyl-6-benzyl-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 155518551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).