(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

C39H41F3N4O5 — CID 155543456

IUPAC(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
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(CN3CCc4ccccc4C3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C37H40N4O3.C2HF3O2/c1-24-18-30(42)19-25(2)31(24)21-33(38)36(43)39-34-15-17-41(37(44)28-9-4-3-5-10-28)35-13-12-26(20-32(34)35)22-40-16-14-27-8-6-7-11-29(27)23-40;3-2(4,5)1(6)7/h3-13,18-20,33-34,42H,14-17,21-23,38H2,1-2H3,(H,39,43);(H,6,7)/t33-,34+;/m0./s1
InChIKeyPUTXFJYSTPWNPG-XCVPDAMTSA-N
MW702.77 g/mol
LogP5.98
Rot. Bonds7

About (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

(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 (PubChem CID 155543456) has the molecular formula C39H41F3N4O5 and a molecular weight of 702.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155543456
Molecular FormulaC39H41F3N4O5
Molecular Weight702.77 g/mol
Exact Mass702.30
IUPAC Name(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
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(CN3CCc4ccccc4C3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C37H40N4O3.C2HF3O2/c1-24-18-30(42)19-25(2)31(24)21-33(38)36(43)39-34-15-17-41(37(44)28-9-4-3-5-10-28)35-13-12-26(20-32(34)35)22-40-16-14-27-8-6-7-11-29(27)23-40;3-2(4,5)1(6)7/h3-13,18-20,33-34,42H,14-17,21-23,38H2,1-2H3,(H,39,43);(H,6,7)/t33-,34+;/m0./s1
InChIKeyPUTXFJYSTPWNPG-XCVPDAMTSA-N
XLogP5.98
TPSA136.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.77
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(CN3CCc4ccccc4C3)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is PUTXFJYSTPWNPG-XCVPDAMTSA-N. The full InChI is InChI=1S/C37H40N4O3.C2HF3O2/c1-24-18-30(42)19-25(2)31(24)21-33(38)36(43)39-34-15-17-41(37(44)28-9-4-3-5-10-28)35-13-12-26(20-32(34)35)22-40-16-14-27-8-6-7-11-29(27)23-40;3-2(4,5)1(6)7/h3-13,18-20,33-34,42H,14-17,21-23,38H2,1-2H3,(H,39,43);(H,6,7)/t33-,34+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 702.77 g/mol, XLogP of 5.98, 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-(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 is sourced from PubChem (CID 155543456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).