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

C35H38F3N3O7 — CID 155529956

About (2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(2,3-dihydro-1,4-benzodioxin-6-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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 155529956) has the molecular formula C35H38F3N3O7 and a molecular weight of 669.70 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(2,3-dihydro-1,4-benzodioxin-6-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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155529956
• Molecular Formula: C35H38F3N3O7
• Molecular Weight: 669.70 g/mol
• Exact Mass: 669.27
• IUPAC Name: (2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(2,3-dihydro-1,4-benzodioxin-6-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(Cc3ccc4c(c3)OCCO4)cc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H37N3O5.C2HF3O2/c1-19-13-24(37)14-20(2)25(19)18-27(34)32(38)35-28-9-10-36(33(39)23-5-6-23)29-7-3-21(16-26(28)29)15-22-4-8-30-31(17-22)41-12-11-40-30;3-2(4,5)1(6)7/h3-4,7-8,13-14,16-17,23,27-28,37H,5-6,9-12,15,18,34H2,1-2H3,(H,35,38);(H,6,7)/t27-,28+;/m0./s1
• InChIKey: DHQNLCANKPRJJT-DUZWKJOOSA-N
• XLogP: 4.88
• TPSA: 151.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.70
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(2,3-dihydro-1,4-benzodioxin-6-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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (CID 155529956) is (2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(2,3-dihydro-1,4-benzodioxin-6-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-(2,3-dihydro-1,4-benzodioxin-6-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-(2,3-dihydro-1,4-benzodioxin-6-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(Cc3ccc4c(c3)OCCO4)cc21.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is DHQNLCANKPRJJT-DUZWKJOOSA-N. The full InChI is InChI=1S/C33H37N3O5.C2HF3O2/c1-19-13-24(37)14-20(2)25(19)18-27(34)32(38)35-28-9-10-36(33(39)23-5-6-23)29-7-3-21(16-26(28)29)15-22-4-8-30-31(17-22)41-12-11-40-30;3-2(4,5)1(6)7/h3-4,7-8,13-14,16-17,23,27-28,37H,5-6,9-12,15,18,34H2,1-2H3,(H,35,38);(H,6,7)/t27-,28+;/m0./s1.

What are the key properties of (2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(2,3-dihydro-1,4-benzodioxin-6-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-(2,3-dihydro-1,4-benzodioxin-6-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 669.70 g/mol, XLogP of 4.88, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(2,3-dihydro-1,4-benzodioxin-6-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 155529956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).