(2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-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

C36H41F3N4O5 — CID 155555693

About (2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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 155555693) has the molecular formula C36H41F3N4O5 and a molecular weight of 666.74 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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: 155555693
• Molecular Formula: C36H41F3N4O5
• Molecular Weight: 666.74 g/mol
• Exact Mass: 666.30
• IUPAC Name: (2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-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
• SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CC2)c2ccc(CN3CCc4ccccc4C3)cc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H40N4O3.C2HF3O2/c1-21-15-27(39)16-22(2)28(21)18-30(35)33(40)36-31-12-14-38(34(41)25-8-9-25)32-10-7-23(17-29(31)32)19-37-13-11-24-5-3-4-6-26(24)20-37;3-2(4,5)1(6)7/h3-7,10,15-17,25,30-31,39H,8-9,11-14,18-20,35H2,1-2H3,(H,36,40);(H,6,7)/t30-,31+;/m0./s1
• InChIKey: UBWVEHUYLMEIJC-LBYXUWKHSA-N
• XLogP: 5.07
• TPSA: 136.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.74
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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 155555693) is (2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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)C2CC2)c2ccc(CN3CCc4ccccc4C3)cc21.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-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 UBWVEHUYLMEIJC-LBYXUWKHSA-N. The full InChI is InChI=1S/C34H40N4O3.C2HF3O2/c1-21-15-27(39)16-22(2)28(21)18-30(35)33(40)36-31-12-14-38(34(41)25-8-9-25)32-10-7-23(17-29(31)32)19-37-13-11-24-5-3-4-6-26(24)20-37;3-2(4,5)1(6)7/h3-7,10,15-17,25,30-31,39H,8-9,11-14,18-20,35H2,1-2H3,(H,36,40);(H,6,7)/t30-,31+;/m0./s1.

What are the key properties of (2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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 666.74 g/mol, XLogP of 5.07, 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-(cyclopropanecarbonyl)-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 155555693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).