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

C39H37F3N4O5 — CID 155551873

IUPAC(2S)-2-amino-N-[(4R)-1-benzoyl-6-(quinolin-3-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(Cc3cnc4ccccc4c3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C37H36N4O3.C2HF3O2/c1-23-16-29(42)17-24(2)30(23)21-32(38)36(43)40-34-14-15-41(37(44)27-8-4-3-5-9-27)35-13-12-25(20-31(34)35)18-26-19-28-10-6-7-11-33(28)39-22-26;3-2(4,5)1(6)7/h3-13,16-17,19-20,22,32,34,42H,14-15,18,21,38H2,1-2H3,(H,40,43);(H,6,7)/t32-,34+;/m0./s1
InChIKeyJMXLWWFEIRMKHY-HGQBGHRSSA-N
MW698.74 g/mol
LogP6.56
Rot. Bonds7

About (2S)-2-amino-N-[(4R)-1-benzoyl-6-(quinolin-3-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-(quinolin-3-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 155551873) has the molecular formula C39H37F3N4O5 and a molecular weight of 698.74 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4R)-1-benzoyl-6-(quinolin-3-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-(quinolin-3-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID155551873
Molecular FormulaC39H37F3N4O5
Molecular Weight698.74 g/mol
Exact Mass698.27
IUPAC Name(2S)-2-amino-N-[(4R)-1-benzoyl-6-(quinolin-3-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(Cc3cnc4ccccc4c3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C37H36N4O3.C2HF3O2/c1-23-16-29(42)17-24(2)30(23)21-32(38)36(43)40-34-14-15-41(37(44)27-8-4-3-5-9-27)35-13-12-25(20-31(34)35)18-26-19-28-10-6-7-11-33(28)39-22-26;3-2(4,5)1(6)7/h3-13,16-17,19-20,22,32,34,42H,14-15,18,21,38H2,1-2H3,(H,40,43);(H,6,7)/t32-,34+;/m0./s1
InChIKeyJMXLWWFEIRMKHY-HGQBGHRSSA-N
XLogP6.56
TPSA145.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.74
LogP ≤ 56.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-N-[(4R)-1-benzoyl-6-(quinolin-3-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-(quinolin-3-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-(quinolin-3-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (CID 155551873) is (2S)-2-amino-N-[(4R)-1-benzoyl-6-(quinolin-3-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-(quinolin-3-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-(quinolin-3-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(Cc3cnc4ccccc4c3)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-[(4R)-1-benzoyl-6-(quinolin-3-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is JMXLWWFEIRMKHY-HGQBGHRSSA-N. The full InChI is InChI=1S/C37H36N4O3.C2HF3O2/c1-23-16-29(42)17-24(2)30(23)21-32(38)36(43)40-34-14-15-41(37(44)27-8-4-3-5-9-27)35-13-12-25(20-31(34)35)18-26-19-28-10-6-7-11-33(28)39-22-26;3-2(4,5)1(6)7/h3-13,16-17,19-20,22,32,34,42H,14-15,18,21,38H2,1-2H3,(H,40,43);(H,6,7)/t32-,34+;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(4R)-1-benzoyl-6-(quinolin-3-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-(quinolin-3-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 698.74 g/mol, XLogP of 6.56, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(4R)-1-benzoyl-6-(quinolin-3-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 155551873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).