(2S)-2-amino-N-[[5-(1,3-dihydroisoindol-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid

C31H36F3N3O5 — CID 155516811

About (2S)-2-amino-N-[[5-(1,3-dihydroisoindol-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-N-[[5-(1,3-dihydroisoindol-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 155516811) has the molecular formula C31H36F3N3O5 and a molecular weight of 587.64 g/mol. Its IUPAC name is (2S)-2-amino-N-[[5-(1,3-dihydroisoindol-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[[5-(1,3-dihydroisoindol-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155516811
• Molecular Formula: C31H36F3N3O5
• Molecular Weight: 587.64 g/mol
• Exact Mass: 587.26
• IUPAC Name: (2S)-2-amino-N-[[5-(1,3-dihydroisoindol-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
• SMILES: CCOc1ccc(CN2Cc3ccccc3C2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H35N3O3.C2HF3O2/c1-4-35-28-10-9-21(16-32-17-22-7-5-6-8-23(22)18-32)13-24(28)15-31-29(34)27(30)14-26-19(2)11-25(33)12-20(26)3;3-2(4,5)1(6)7/h5-13,27,33H,4,14-18,30H2,1-3H3,(H,31,34);(H,6,7)/t27-;/m0./s1
• InChIKey: GIKRIDLVYFMWAU-YCBFMBTMSA-N
• XLogP: 4.74
• TPSA: 125.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[5-(1,3-dihydroisoindol-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-amino-N-[[5-(1,3-dihydroisoindol-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid (CID 155516811) is (2S)-2-amino-N-[[5-(1,3-dihydroisoindol-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-amino-N-[[5-(1,3-dihydroisoindol-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-amino-N-[[5-(1,3-dihydroisoindol-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid is CCOc1ccc(CN2Cc3ccccc3C2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-amino-N-[[5-(1,3-dihydroisoindol-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is GIKRIDLVYFMWAU-YCBFMBTMSA-N. The full InChI is InChI=1S/C29H35N3O3.C2HF3O2/c1-4-35-28-10-9-21(16-32-17-22-7-5-6-8-23(22)18-32)13-24(28)15-31-29(34)27(30)14-26-19(2)11-25(33)12-20(26)3;3-2(4,5)1(6)7/h5-13,27,33H,4,14-18,30H2,1-3H3,(H,31,34);(H,6,7)/t27-;/m0./s1.

What are the key properties of (2S)-2-amino-N-[[5-(1,3-dihydroisoindol-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid?

(2S)-2-amino-N-[[5-(1,3-dihydroisoindol-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 587.64 g/mol, XLogP of 4.74, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[[5-(1,3-dihydroisoindol-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155516811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).