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

C38H38F3N3O7 — CID 155533432

IUPAC(2S)-2-amino-N-[(4R)-1-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(Cc3ccc4c(c3)OCCO4)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C36H37N3O5.C2HF3O2/c1-22-16-27(40)17-23(2)28(22)21-30(37)35(41)38-31-12-13-39(36(42)26-6-4-3-5-7-26)32-10-8-24(19-29(31)32)18-25-9-11-33-34(20-25)44-15-14-43-33;3-2(4,5)1(6)7/h3-11,16-17,19-20,30-31,40H,12-15,18,21,37H2,1-2H3,(H,38,41);(H,6,7)/t30-,31+;/m0./s1
InChIKeyJDOGCECZZNDURJ-LBYXUWKHSA-N
MW705.73 g/mol
LogP5.78
Rot. Bonds7

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

(2S)-2-amino-N-[(4R)-1-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 155533432) has the molecular formula C38H38F3N3O7 and a molecular weight of 705.73 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4R)-1-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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)-1-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID155533432
Molecular FormulaC38H38F3N3O7
Molecular Weight705.73 g/mol
Exact Mass705.27
IUPAC Name(2S)-2-amino-N-[(4R)-1-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(Cc3ccc4c(c3)OCCO4)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C36H37N3O5.C2HF3O2/c1-22-16-27(40)17-23(2)28(22)21-30(37)35(41)38-31-12-13-39(36(42)26-6-4-3-5-7-26)32-10-8-24(19-29(31)32)18-25-9-11-33-34(20-25)44-15-14-43-33;3-2(4,5)1(6)7/h3-11,16-17,19-20,30-31,40H,12-15,18,21,37H2,1-2H3,(H,38,41);(H,6,7)/t30-,31+;/m0./s1
InChIKeyJDOGCECZZNDURJ-LBYXUWKHSA-N
XLogP5.78
TPSA151.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.73
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide
CID 9917447
(2S)-2-amino-N-[(4R)-1-benzoyl-6-benzyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 127049276
(2S)-2-amino-N-[(4R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155518099
(2S)-2-amino-N-[(4R)-6-(1-benzofuran-2-ylmethyl)-1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155522440
(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
(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
(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
(2S)-2-amino-N-[(4R)-6-(1-benzofuran-2-ylmethyl)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155527202
(2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155529956
(2S)-2-amino-N-[(4R)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155532588
(2S)-2-amino-N-[(4R)-1-benzoyl-6-(naphthalen-2-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155540132
(2S)-2-amino-N-[(4R)-1-benzoyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155543456

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4R)-1-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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)-1-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (CID 155533432) is (2S)-2-amino-N-[(4R)-1-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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)-1-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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)-1-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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(Cc3ccc4c(c3)OCCO4)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-[(4R)-1-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is JDOGCECZZNDURJ-LBYXUWKHSA-N. The full InChI is InChI=1S/C36H37N3O5.C2HF3O2/c1-22-16-27(40)17-23(2)28(22)21-30(37)35(41)38-31-12-13-39(36(42)26-6-4-3-5-7-26)32-10-8-24(19-29(31)32)18-25-9-11-33-34(20-25)44-15-14-43-33;3-2(4,5)1(6)7/h3-11,16-17,19-20,30-31,40H,12-15,18,21,37H2,1-2H3,(H,38,41);(H,6,7)/t30-,31+;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(4R)-1-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
(2S)-2-amino-N-[(4R)-1-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 705.73 g/mol, XLogP of 5.78, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(4R)-1-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155533432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).