methyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxybutyl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate

C34H52FN3O7SSi — CID 155592645

IUPACmethyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxybutyl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate
SMILESCOCC(CCNc1nc(C(=O)OC)c(CCCOc2ccc(C#CCN(C)C(=O)OC(C)(C)C)cc2F)s1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H52FN3O7SSi/c1-33(2,3)44-32(40)38(7)20-12-14-24-16-17-27(26(35)22-24)43-21-13-15-28-29(30(39)42-9)37-31(46-28)36-19-18-25(23-41-8)45-47(10,11)34(4,5)6/h16-17,22,25H,13,15,18-21,23H2,1-11H3,(H,36,37)
InChIKeyATXXHYQKMFPZBG-UHFFFAOYSA-N
MW693.96 g/mol
LogP7.14
Rot. Bonds15

About methyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxybutyl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate

methyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxybutyl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate (PubChem CID 155592645) has the molecular formula C34H52FN3O7SSi and a molecular weight of 693.96 g/mol. Its IUPAC name is methyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxybutyl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxybutyl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate
PubChem CID155592645
Molecular FormulaC34H52FN3O7SSi
Molecular Weight693.96 g/mol
Exact Mass693.33
IUPAC Namemethyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxybutyl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate
SMILESCOCC(CCNc1nc(C(=O)OC)c(CCCOc2ccc(C#CCN(C)C(=O)OC(C)(C)C)cc2F)s1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H52FN3O7SSi/c1-33(2,3)44-32(40)38(7)20-12-14-24-16-17-27(26(35)22-24)43-21-13-15-28-29(30(39)42-9)37-31(46-28)36-19-18-25(23-41-8)45-47(10,11)34(4,5)6/h16-17,22,25H,13,15,18-21,23H2,1-11H3,(H,36,37)
InChIKeyATXXHYQKMFPZBG-UHFFFAOYSA-N
XLogP7.14
TPSA108.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.96
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxybutyl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxybutyl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxybutyl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate (CID 155592645) is methyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxybutyl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxybutyl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxybutyl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate is COCC(CCNc1nc(C(=O)OC)c(CCCOc2ccc(C#CCN(C)C(=O)OC(C)(C)C)cc2F)s1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxybutyl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate?
The InChIKey is ATXXHYQKMFPZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52FN3O7SSi/c1-33(2,3)44-32(40)38(7)20-12-14-24-16-17-27(26(35)22-24)43-21-13-15-28-29(30(39)42-9)37-31(46-28)36-19-18-25(23-41-8)45-47(10,11)34(4,5)6/h16-17,22,25H,13,15,18-21,23H2,1-11H3,(H,36,37).
What are the key properties of methyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxybutyl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxybutyl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate has a molecular weight of 693.96 g/mol, XLogP of 7.14, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxybutyl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).