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

C35H53N2O9PSSi — CID 71210664

IUPACethyl (2S)-2-[[2-[[(E)-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylsulfonylamino]ethyl-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(CCN(C/C(C)=C/Cc1c(CC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2)S(C)(=O)=O)Oc1ccccc1
InChIInChI=1S/C35H53N2O9PSSi/c1-10-29-26(4)31-24-45-35(39)32(31)33(44-20-22-49(7,8)9)30(29)18-17-25(3)23-37(48(6,41)42)19-21-47(40,36-27(5)34(38)43-11-2)46-28-15-13-12-14-16-28/h12-17,27H,10-11,18-24H2,1-9H3,(H,36,40)/b25-17+/t27-,47?/m0/s1
InChIKeyFLGYOLNZXOVVKW-SMJYXLJKSA-N
MW736.94 g/mol
LogP6.51
Rot. Bonds19

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]-methylsulfonylamino]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]-methylsulfonylamino]ethyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 71210664) has the molecular formula C35H53N2O9PSSi and a molecular weight of 736.94 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]-methylsulfonylamino]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]-methylsulfonylamino]ethyl-phenoxyphosphoryl]amino]propanoate
PubChem CID71210664
Molecular FormulaC35H53N2O9PSSi
Molecular Weight736.94 g/mol
Exact Mass736.30
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]-methylsulfonylamino]ethyl-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(CCN(C/C(C)=C/Cc1c(CC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2)S(C)(=O)=O)Oc1ccccc1
InChIInChI=1S/C35H53N2O9PSSi/c1-10-29-26(4)31-24-45-35(39)32(31)33(44-20-22-49(7,8)9)30(29)18-17-25(3)23-37(48(6,41)42)19-21-47(40,36-27(5)34(38)43-11-2)46-28-15-13-12-14-16-28/h12-17,27H,10-11,18-24H2,1-9H3,(H,36,40)/b25-17+/t27-,47?/m0/s1
InChIKeyFLGYOLNZXOVVKW-SMJYXLJKSA-N
XLogP6.51
TPSA137.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.94
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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]-methylsulfonylamino]ethyl-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

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
propan-2-yl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylamino]ethyl-phenoxyphosphoryl]amino]propanoate
CID 71210670
5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 58521173
[4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphanium
CID 163917628
2-[benzyl-[4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl dihydrogen phosphate
CID 140571385
ethyl (2S)-2-aminopropanoate;ethyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]methyl-phenoxyphosphoryl]amino]propanoate;[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]methyl-phenoxyphosphinic acid;methane
CID 159808939
ethyl (2S)-2-[[2-[[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate
CID 11238385
6-[(E)-4-[[[(2S)-butan-2-yl]amino]-phenoxyphosphoryl]-3-methylbut-2-enyl]-7-hydroxy-4,5-dimethyl-3H-2-benzofuran-1-one
CID 58521239
ethaneperoxoic acid;ethyl (2S)-2-[2-acetamidoethyl(phenoxy)phosphoryl]oxypropanoate;ethyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]methyl-phenoxyphosphoryl]oxypropanoate;ethyl (2S)-2-[[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]methyl-phenoxyphosphoryl]oxypropanoate;(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enal
CID 158842373
sodium;6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;ethyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]amino]propanoate;ethyl (2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;ethyl (2S)-2-hydroxypropanoate;ethyl (2S)-2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;(2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphinic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;hydroxide
CID 159387167
butan-2-yloxy-[2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethyl]phosphinic acid
CID 87871747
butan-2-yloxy-[2-[[2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enyl]amino]ethyl]phosphinic acid;2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal
CID 173213647

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]-methylsulfonylamino]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]-methylsulfonylamino]ethyl-phenoxyphosphoryl]amino]propanoate (CID 71210664) 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]-methylsulfonylamino]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]-methylsulfonylamino]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]-methylsulfonylamino]ethyl-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(CCN(C/C(C)=C/Cc1c(CC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2)S(C)(=O)=O)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]-methylsulfonylamino]ethyl-phenoxyphosphoryl]amino]propanoate?
The InChIKey is FLGYOLNZXOVVKW-SMJYXLJKSA-N. The full InChI is InChI=1S/C35H53N2O9PSSi/c1-10-29-26(4)31-24-45-35(39)32(31)33(44-20-22-49(7,8)9)30(29)18-17-25(3)23-37(48(6,41)42)19-21-47(40,36-27(5)34(38)43-11-2)46-28-15-13-12-14-16-28/h12-17,27H,10-11,18-24H2,1-9H3,(H,36,40)/b25-17+/t27-,47?/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]-methylsulfonylamino]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]-methylsulfonylamino]ethyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 736.94 g/mol, XLogP of 6.51, 19 rotatable bonds, 1 hydrogen bond donors, and 9 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]-methylsulfonylamino]ethyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 71210664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).