ethyl (2S)-2-[[2-[[(E)-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-phenoxyphosphoryl]amino]propanoate

C34H51N2O7PSi — CID 71210659

About ethyl (2S)-2-[[2-[[(E)-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-phenoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[2-[[(E)-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 71210659) has the molecular formula C34H51N2O7PSi and a molecular weight of 658.85 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-[[(E)-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[2-[[(E)-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 71210659
• Molecular Formula: C34H51N2O7PSi
• Molecular Weight: 658.85 g/mol
• Exact Mass: 658.32
• IUPAC Name: ethyl (2S)-2-[[2-[[(E)-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(CCNC/C(C)=C/Cc1c(CC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2)Oc1ccccc1
• InChI: InChI=1S/C34H51N2O7PSi/c1-9-28-25(4)30-23-42-34(38)31(30)32(41-19-21-45(6,7)8)29(28)17-16-24(3)22-35-18-20-44(39,36-26(5)33(37)40-10-2)43-27-14-12-11-13-15-27/h11-16,26,35H,9-10,17-23H2,1-8H3,(H,36,39)/b24-16+/t26-,44?/m0/s1
• InChIKey: IHRSRPZJIOHENS-IJNOIIBXSA-N
• XLogP: 6.84
• TPSA: 112.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.85
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-[[(E)-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[2-[[(E)-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-phenoxyphosphoryl]amino]propanoate (CID 71210659) is ethyl (2S)-2-[[2-[[(E)-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[2-[[(E)-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[2-[[(E)-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(CCNC/C(C)=C/Cc1c(CC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2)Oc1ccccc1.

What is the InChIKey of ethyl (2S)-2-[[2-[[(E)-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-phenoxyphosphoryl]amino]propanoate?

The InChIKey is IHRSRPZJIOHENS-IJNOIIBXSA-N. The full InChI is InChI=1S/C34H51N2O7PSi/c1-9-28-25(4)30-23-42-34(38)31(30)32(41-19-21-45(6,7)8)29(28)17-16-24(3)22-35-18-20-44(39,36-26(5)33(37)40-10-2)43-27-14-12-11-13-15-27/h11-16,26,35H,9-10,17-23H2,1-8H3,(H,36,39)/b24-16+/t26-,44?/m0/s1.

What are the key properties of ethyl (2S)-2-[[2-[[(E)-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-phenoxyphosphoryl]amino]propanoate?

ethyl (2S)-2-[[2-[[(E)-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 658.85 g/mol, XLogP of 6.84, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[2-[[(E)-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 71210659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).