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

C37H38F3N3O5 — CID 155518842

IUPAC(2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(naphthalen-2-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)C2CC2)c2ccc(Cc3ccc4ccccc4c3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C35H37N3O3.C2HF3O2/c1-21-15-28(39)16-22(2)29(21)20-31(36)34(40)37-32-13-14-38(35(41)26-10-11-26)33-12-8-24(19-30(32)33)17-23-7-9-25-5-3-4-6-27(25)18-23;3-2(4,5)1(6)7/h3-9,12,15-16,18-19,26,31-32,39H,10-11,13-14,17,20,36H2,1-2H3,(H,37,40);(H,6,7)/t31-,32+;/m0./s1
InChIKeyCIBYNSHRIWRSKF-XJEPUKKESA-N
MW661.72 g/mol
LogP6.26
Rot. Bonds7

About (2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(naphthalen-2-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-(cyclopropanecarbonyl)-6-(naphthalen-2-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 155518842) has the molecular formula C37H38F3N3O5 and a molecular weight of 661.72 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(naphthalen-2-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-(cyclopropanecarbonyl)-6-(naphthalen-2-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID155518842
Molecular FormulaC37H38F3N3O5
Molecular Weight661.72 g/mol
Exact Mass661.28
IUPAC Name(2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(naphthalen-2-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)C2CC2)c2ccc(Cc3ccc4ccccc4c3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C35H37N3O3.C2HF3O2/c1-21-15-28(39)16-22(2)29(21)20-31(36)34(40)37-32-13-14-38(35(41)26-10-11-26)33-12-8-24(19-30(32)33)17-23-7-9-25-5-3-4-6-27(25)18-23;3-2(4,5)1(6)7/h3-9,12,15-16,18-19,26,31-32,39H,10-11,13-14,17,20,36H2,1-2H3,(H,37,40);(H,6,7)/t31-,32+;/m0./s1
InChIKeyCIBYNSHRIWRSKF-XJEPUKKESA-N
XLogP6.26
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.72
LogP ≤ 56.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(naphthalen-2-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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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
(2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 10320450
(S)-2-Amino-N-(6-benzyl-1,2,3,4-tetrahydro-quinolin-4-yl)-3-(4-hydroxy-2,6-dimethyl-phenyl)-propionamide
CID 44323614
(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(naphthalen-1-ylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 44345848
benzyl (S)-6-((S)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamido)-1-oxo-1-(phenylamino)hexan-2-ylcarbamate
CID 44431285
(S)-N-((S)-5-acetamido-6-oxo-6-(phenylamino)hexyl)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 44431286

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(naphthalen-2-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-(cyclopropanecarbonyl)-6-(naphthalen-2-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (CID 155518842) is (2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(naphthalen-2-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-(cyclopropanecarbonyl)-6-(naphthalen-2-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-(cyclopropanecarbonyl)-6-(naphthalen-2-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)C2CC2)c2ccc(Cc3ccc4ccccc4c3)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(naphthalen-2-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is CIBYNSHRIWRSKF-XJEPUKKESA-N. The full InChI is InChI=1S/C35H37N3O3.C2HF3O2/c1-21-15-28(39)16-22(2)29(21)20-31(36)34(40)37-32-13-14-38(35(41)26-10-11-26)33-12-8-24(19-30(32)33)17-23-7-9-25-5-3-4-6-27(25)18-23;3-2(4,5)1(6)7/h3-9,12,15-16,18-19,26,31-32,39H,10-11,13-14,17,20,36H2,1-2H3,(H,37,40);(H,6,7)/t31-,32+;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(naphthalen-2-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-(cyclopropanecarbonyl)-6-(naphthalen-2-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 661.72 g/mol, XLogP of 6.26, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(naphthalen-2-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 155518842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).