diethyl 2-[2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-oxo-3-phenylmethoxypropan-2-yl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethylidene]propanedioate

C43H49NO9Si — CID 102197098

IUPACdiethyl 2-[2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-oxo-3-phenylmethoxypropan-2-yl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethylidene]propanedioate
SMILESCCOC(=O)C(=CC(=O)N(Cc1ccc(OC)cc1)[C@@H](COCc1ccccc1)C(=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C43H49NO9Si/c1-7-51-40(46)37(41(47)52-8-2)28-39(45)44(29-32-24-26-34(49-6)27-25-32)38(31-50-30-33-18-12-9-13-19-33)42(48)53-54(43(3,4)5,35-20-14-10-15-21-35)36-22-16-11-17-23-36/h9-28,38H,7-8,29-31H2,1-6H3/t38-/m0/s1
InChIKeyXELZKQLTTUXEEK-LHEWISCISA-N
MW751.95 g/mol
LogP5.76
Rot. Bonds17

About diethyl 2-[2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-oxo-3-phenylmethoxypropan-2-yl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethylidene]propanedioate

diethyl 2-[2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-oxo-3-phenylmethoxypropan-2-yl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethylidene]propanedioate (PubChem CID 102197098) has the molecular formula C43H49NO9Si and a molecular weight of 751.95 g/mol. Its IUPAC name is diethyl 2-[2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-oxo-3-phenylmethoxypropan-2-yl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-oxo-3-phenylmethoxypropan-2-yl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethylidene]propanedioate
PubChem CID102197098
Molecular FormulaC43H49NO9Si
Molecular Weight751.95 g/mol
Exact Mass751.32
IUPAC Namediethyl 2-[2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-oxo-3-phenylmethoxypropan-2-yl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethylidene]propanedioate
SMILESCCOC(=O)C(=CC(=O)N(Cc1ccc(OC)cc1)[C@@H](COCc1ccccc1)C(=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C43H49NO9Si/c1-7-51-40(46)37(41(47)52-8-2)28-39(45)44(29-32-24-26-34(49-6)27-25-32)38(31-50-30-33-18-12-9-13-19-33)42(48)53-54(43(3,4)5,35-20-14-10-15-21-35)36-22-16-11-17-23-36/h9-28,38H,7-8,29-31H2,1-6H3/t38-/m0/s1
InChIKeyXELZKQLTTUXEEK-LHEWISCISA-N
XLogP5.76
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.95
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-oxo-3-phenylmethoxypropan-2-yl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethylidene]propanedioate?
The IUPAC name of diethyl 2-[2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-oxo-3-phenylmethoxypropan-2-yl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethylidene]propanedioate (CID 102197098) is diethyl 2-[2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-oxo-3-phenylmethoxypropan-2-yl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethylidene]propanedioate.
What is the SMILES notation for diethyl 2-[2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-oxo-3-phenylmethoxypropan-2-yl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethylidene]propanedioate?
The canonical SMILES for diethyl 2-[2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-oxo-3-phenylmethoxypropan-2-yl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethylidene]propanedioate is CCOC(=O)C(=CC(=O)N(Cc1ccc(OC)cc1)[C@@H](COCc1ccccc1)C(=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-oxo-3-phenylmethoxypropan-2-yl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethylidene]propanedioate?
The InChIKey is XELZKQLTTUXEEK-LHEWISCISA-N. The full InChI is InChI=1S/C43H49NO9Si/c1-7-51-40(46)37(41(47)52-8-2)28-39(45)44(29-32-24-26-34(49-6)27-25-32)38(31-50-30-33-18-12-9-13-19-33)42(48)53-54(43(3,4)5,35-20-14-10-15-21-35)36-22-16-11-17-23-36/h9-28,38H,7-8,29-31H2,1-6H3/t38-/m0/s1.
What are the key properties of diethyl 2-[2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-oxo-3-phenylmethoxypropan-2-yl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethylidene]propanedioate?
diethyl 2-[2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-oxo-3-phenylmethoxypropan-2-yl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethylidene]propanedioate has a molecular weight of 751.95 g/mol, XLogP of 5.76, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-oxo-3-phenylmethoxypropan-2-yl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethylidene]propanedioate is sourced from PubChem (CID 102197098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).