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

C₃₁H₃₄F₃N₃O₆ — CID 155518099

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

(2S)-2-amino-N-[(4R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 155518099) has the molecular formula C₃₁H₃₄F₃N₃O₆ and a molecular weight of 601.62 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(4R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155518099
• Molecular Formula: C₃₁H₃₄F₃N₃O₆
• Molecular Weight: 601.62 g/mol
• Exact Mass: 601.24
• IUPAC Name: (2S)-2-amino-N-[(4R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,3,4-tetrahydroquinolin-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]1CCNc2ccc(Cc3ccc4c(c3)OCCO4)cc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H33N3O4.C2HF3O2/c1-17-11-21(33)12-18(2)22(17)16-24(30)29(34)32-26-7-8-31-25-5-3-19(14-23(25)26)13-20-4-6-27-28(15-20)36-10-9-35-27;3-2(4,5)1(6)7/h3-6,11-12,14-15,24,26,31,33H,7-10,13,16,30H2,1-2H3,(H,32,34);(H,6,7)/t24-,26+;/m0./s1
• InChIKey: YKMZBPXSBYUTBW-ZFGDHOEWSA-N
• XLogP: 4.55
• TPSA: 143.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.62
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-amino-N-[(4R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (CID 155518099) is (2S)-2-amino-N-[(4R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,3,4-tetrahydroquinolin-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)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-amino-N-[(4R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,3,4-tetrahydroquinolin-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]1CCNc2ccc(Cc3ccc4c(c3)OCCO4)cc21.O=C(O)C(F)(F)F.

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

The InChIKey is YKMZBPXSBYUTBW-ZFGDHOEWSA-N. The full InChI is InChI=1S/C29H33N3O4.C2HF3O2/c1-17-11-21(33)12-18(2)22(17)16-24(30)29(34)32-26-7-8-31-25-5-3-19(14-23(25)26)13-20-4-6-27-28(15-20)36-10-9-35-27;3-2(4,5)1(6)7/h3-6,11-12,14-15,24,26,31,33H,7-10,13,16,30H2,1-2H3,(H,32,34);(H,6,7)/t24-,26+;/m0./s1.

What are the key properties of (2S)-2-amino-N-[(4R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?

(2S)-2-amino-N-[(4R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 601.62 g/mol, XLogP of 4.55, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(4R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155518099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155518099 — identifiers, structure, computed properties (public domain)

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