(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

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 CID155523518
Molecular FormulaC34H39F3N4O5
Molecular Weight640.70 g/mol
Exact Mass640.29
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
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
XLogP4.68
TPSA136.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.70
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

H-Dmt-Tic-Gly-NH-Ph
CID 11016572
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1R)-1-[({[(2S)-1-oxo-3-phenyl-1-[4-(N-phenylpropanamido)piperidin-1-yl]propan-2-yl]carbamoyl}methyl)carbamoyl]ethyl]propanamide
CID 24768397
H-Dmt-Tic-Asp-NH-Ph
CID 25033885
H-Dmt-Tic-D-Asp-NH-Ph
CID 25033945
H-Dmt-Tic-D-Asp-N(Me)-Ph
CID 25033947
H-Dmt-Tic-Gly-N(Me)-Ph
CID 25034012
H-Dmt-Tic-Asp-N(Me)-Ph
CID 25034014
H-Dmt-Tic-NH-(CH2)6-NH-Tic-H
CID 44405654
(2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 10320450
H-Dmt-Aba-Gly-NH-Ph
CID 11635818
1-{2-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propionyl]-1,2,3,4-tetrahydro-isoquinolin-3-ylmethyl}-3-phenyl-urea
CID 9890982
1-{2-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propionyl]-1,2,3,4-tetrahydro-isoquinolin-3-ylmethyl}-3-phenyl-thiourea
CID 11827053

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).