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

IUPACethyl (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
SMILESCCOC(=O)[C@H](C)NP(=O)(CCNC/C(C)=C/Cc1c(CC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2)Oc1ccccc1
InChIInChI=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
InChIKeyIHRSRPZJIOHENS-IJNOIIBXSA-N
MW658.85 g/mol
LogP6.84
Rot. Bonds18

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 Nameethyl (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 CID71210659
Molecular FormulaC34H51N2O7PSi
Molecular Weight658.85 g/mol
Exact Mass658.32
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H](C)NP(=O)(CCNC/C(C)=C/Cc1c(CC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2)Oc1ccccc1
InChIInChI=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
InChIKeyIHRSRPZJIOHENS-IJNOIIBXSA-N
XLogP6.84
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.85
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze 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 with MolForge

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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).