ethyl (3S)-3-[[[2-[3-[2-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate

C39H60N6O8Si — CID 90453872

IUPACethyl (3S)-3-[[[2-[3-[2-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate
SMILESCCOC(=O)N1CCOC[C@@H]1CNc1nc(-c2cccc(OCC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)c2)nc(-c2c(C)noc2C)c1C
InChIInChI=1S/C39H60N6O8Si/c1-14-49-37(47)45-18-19-48-23-29(45)21-40-34-25(2)33(32-26(3)43-52-27(32)4)41-35(42-34)28-16-15-17-30(20-28)50-24-31(53-54(12,13)39(8,9)10)22-44(11)36(46)51-38(5,6)7/h15-17,20,29,31H,14,18-19,21-24H2,1-13H3,(H,40,41,42)/t29-,31?/m0/s1
InChIKeyAOIWOGCBZBQZLC-QHSFNAQHSA-N
MW769.03 g/mol
LogP7.63
Rot. Bonds13

About ethyl (3S)-3-[[[2-[3-[2-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate

ethyl (3S)-3-[[[2-[3-[2-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate (PubChem CID 90453872) has the molecular formula C39H60N6O8Si and a molecular weight of 769.03 g/mol. Its IUPAC name is ethyl (3S)-3-[[[2-[3-[2-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[[[2-[3-[2-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate
PubChem CID90453872
Molecular FormulaC39H60N6O8Si
Molecular Weight769.03 g/mol
Exact Mass768.42
IUPAC Nameethyl (3S)-3-[[[2-[3-[2-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate
SMILESCCOC(=O)N1CCOC[C@@H]1CNc1nc(-c2cccc(OCC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)c2)nc(-c2c(C)noc2C)c1C
InChIInChI=1S/C39H60N6O8Si/c1-14-49-37(47)45-18-19-48-23-29(45)21-40-34-25(2)33(32-26(3)43-52-27(32)4)41-35(42-34)28-16-15-17-30(20-28)50-24-31(53-54(12,13)39(8,9)10)22-44(11)36(46)51-38(5,6)7/h15-17,20,29,31H,14,18-19,21-24H2,1-13H3,(H,40,41,42)/t29-,31?/m0/s1
InChIKeyAOIWOGCBZBQZLC-QHSFNAQHSA-N
XLogP7.63
TPSA150.61 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.03
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl (3S)-3-[[[2-[3-[2-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[[2-[3-[2-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate?
The IUPAC name of ethyl (3S)-3-[[[2-[3-[2-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate (CID 90453872) is ethyl (3S)-3-[[[2-[3-[2-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[[[2-[3-[2-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate?
The canonical SMILES for ethyl (3S)-3-[[[2-[3-[2-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate is CCOC(=O)N1CCOC[C@@H]1CNc1nc(-c2cccc(OCC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)c2)nc(-c2c(C)noc2C)c1C.
What is the InChIKey of ethyl (3S)-3-[[[2-[3-[2-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate?
The InChIKey is AOIWOGCBZBQZLC-QHSFNAQHSA-N. The full InChI is InChI=1S/C39H60N6O8Si/c1-14-49-37(47)45-18-19-48-23-29(45)21-40-34-25(2)33(32-26(3)43-52-27(32)4)41-35(42-34)28-16-15-17-30(20-28)50-24-31(53-54(12,13)39(8,9)10)22-44(11)36(46)51-38(5,6)7/h15-17,20,29,31H,14,18-19,21-24H2,1-13H3,(H,40,41,42)/t29-,31?/m0/s1.
What are the key properties of ethyl (3S)-3-[[[2-[3-[2-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate?
ethyl (3S)-3-[[[2-[3-[2-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate has a molecular weight of 769.03 g/mol, XLogP of 7.63, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[[2-[3-[2-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 90453872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).