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

C33H34F3N3O6 — CID 155522548

IUPAC(2S)-N-[(4R)-1-acetyl-6-(1-benzofuran-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(Cc3cc4ccccc4o3)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C31H33N3O4.C2HF3O2/c1-18-12-23(36)13-19(2)25(18)17-27(32)31(37)33-28-10-11-34(20(3)35)29-9-8-21(15-26(28)29)14-24-16-22-6-4-5-7-30(22)38-24;3-2(4,5)1(6)7/h4-9,12-13,15-16,27-28,36H,10-11,14,17,32H2,1-3H3,(H,33,37);(H,6,7)/t27-,28+;/m0./s1
InChIKeyUXSXCPOKPQVIQX-DUZWKJOOSA-N
MW625.64 g/mol
LogP5.46
Rot. Bonds6

About (2S)-N-[(4R)-1-acetyl-6-(1-benzofuran-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-(1-benzofuran-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 155522548) has the molecular formula C33H34F3N3O6 and a molecular weight of 625.64 g/mol. Its IUPAC name is (2S)-N-[(4R)-1-acetyl-6-(1-benzofuran-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-(1-benzofuran-2-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID155522548
Molecular FormulaC33H34F3N3O6
Molecular Weight625.64 g/mol
Exact Mass625.24
IUPAC Name(2S)-N-[(4R)-1-acetyl-6-(1-benzofuran-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(Cc3cc4ccccc4o3)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C31H33N3O4.C2HF3O2/c1-18-12-23(36)13-19(2)25(18)17-27(32)31(37)33-28-10-11-34(20(3)35)29-9-8-21(15-26(28)29)14-24-16-22-6-4-5-7-30(22)38-24;3-2(4,5)1(6)7/h4-9,12-13,15-16,27-28,36H,10-11,14,17,32H2,1-3H3,(H,33,37);(H,6,7)/t27-,28+;/m0./s1
InChIKeyUXSXCPOKPQVIQX-DUZWKJOOSA-N
XLogP5.46
TPSA146.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.64
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(4R)-1-acetyl-6-(1-benzofuran-2-ylmethyl)-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-(1-benzofuran-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-(1-benzofuran-2-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (CID 155522548) is (2S)-N-[(4R)-1-acetyl-6-(1-benzofuran-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-(1-benzofuran-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-(1-benzofuran-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(Cc3cc4ccccc4o3)ccc21.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-[(4R)-1-acetyl-6-(1-benzofuran-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 UXSXCPOKPQVIQX-DUZWKJOOSA-N. The full InChI is InChI=1S/C31H33N3O4.C2HF3O2/c1-18-12-23(36)13-19(2)25(18)17-27(32)31(37)33-28-10-11-34(20(3)35)29-9-8-21(15-26(28)29)14-24-16-22-6-4-5-7-30(22)38-24;3-2(4,5)1(6)7/h4-9,12-13,15-16,27-28,36H,10-11,14,17,32H2,1-3H3,(H,33,37);(H,6,7)/t27-,28+;/m0./s1.
What are the key properties of (2S)-N-[(4R)-1-acetyl-6-(1-benzofuran-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-(1-benzofuran-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 625.64 g/mol, XLogP of 5.46, 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-(1-benzofuran-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 155522548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).