(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

C40H38F3N3O5 — CID 155540132

IUPAC(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
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(Cc3ccc4ccccc4c3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C38H37N3O3.C2HF3O2/c1-24-18-31(42)19-25(2)32(24)23-34(39)37(43)40-35-16-17-41(38(44)29-9-4-3-5-10-29)36-15-13-27(22-33(35)36)20-26-12-14-28-8-6-7-11-30(28)21-26;3-2(4,5)1(6)7/h3-15,18-19,21-22,34-35,42H,16-17,20,23,39H2,1-2H3,(H,40,43);(H,6,7)/t34-,35+;/m0./s1
InChIKeyVULIIEAMIXSIKT-PFHIRXQESA-N
MW697.75 g/mol
LogP7.16
Rot. Bonds7

About (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

(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 (PubChem CID 155540132) has the molecular formula C40H38F3N3O5 and a molecular weight of 697.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155540132
Molecular FormulaC40H38F3N3O5
Molecular Weight697.75 g/mol
Exact Mass697.28
IUPAC Name(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
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(Cc3ccc4ccccc4c3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C38H37N3O3.C2HF3O2/c1-24-18-31(42)19-25(2)32(24)23-34(39)37(43)40-35-16-17-41(38(44)29-9-4-3-5-10-29)36-15-13-27(22-33(35)36)20-26-12-14-28-8-6-7-11-30(28)21-26;3-2(4,5)1(6)7/h3-15,18-19,21-22,34-35,42H,16-17,20,23,39H2,1-2H3,(H,40,43);(H,6,7)/t34-,35+;/m0./s1
InChIKeyVULIIEAMIXSIKT-PFHIRXQESA-N
XLogP7.16
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.75
LogP ≤ 57.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(Cc3ccc4ccccc4c3)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is VULIIEAMIXSIKT-PFHIRXQESA-N. The full InChI is InChI=1S/C38H37N3O3.C2HF3O2/c1-24-18-31(42)19-25(2)32(24)23-34(39)37(43)40-35-16-17-41(38(44)29-9-4-3-5-10-29)36-15-13-27(22-33(35)36)20-26-12-14-28-8-6-7-11-30(28)21-26;3-2(4,5)1(6)7/h3-15,18-19,21-22,34-35,42H,16-17,20,23,39H2,1-2H3,(H,40,43);(H,6,7)/t34-,35+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 697.75 g/mol, XLogP of 7.16, 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-benzoyl-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 155540132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).