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

C50H70FN3O7SSi2 — CID 155592255

IUPACmethyl 2-[[5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxypentyl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCCCC(CO[Si](C)(C)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)sc1CCCOc1ccc(C#CCN(C)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C50H70FN3O7SSi2/c1-48(2,3)60-47(56)54(10)33-21-23-37-30-31-42(41(51)35-37)58-34-22-29-43-44(45(55)57-11)53-46(62-43)52-32-20-24-38(36-59-63(12,13)49(4,5)6)61-64(50(7,8)9,39-25-16-14-17-26-39)40-27-18-15-19-28-40/h14-19,25-28,30-31,35,38H,20,22,24,29,32-34,36H2,1-13H3,(H,52,53)
InChIKeyXUPGWJNPSOUHDG-UHFFFAOYSA-N
MW932.36 g/mol
LogP10.46
Rot. Bonds19

About methyl 2-[[5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxypentyl]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-[[5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxypentyl]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 155592255) has the molecular formula C50H70FN3O7SSi2 and a molecular weight of 932.36 g/mol. Its IUPAC name is methyl 2-[[5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxypentyl]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-[[5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxypentyl]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 CID155592255
Molecular FormulaC50H70FN3O7SSi2
Molecular Weight932.36 g/mol
Exact Mass931.45
IUPAC Namemethyl 2-[[5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxypentyl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCCCC(CO[Si](C)(C)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)sc1CCCOc1ccc(C#CCN(C)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C50H70FN3O7SSi2/c1-48(2,3)60-47(56)54(10)33-21-23-37-30-31-42(41(51)35-37)58-34-22-29-43-44(45(55)57-11)53-46(62-43)52-32-20-24-38(36-59-63(12,13)49(4,5)6)61-64(50(7,8)9,39-25-16-14-17-26-39)40-27-18-15-19-28-40/h14-19,25-28,30-31,35,38H,20,22,24,29,32-34,36H2,1-13H3,(H,52,53)
InChIKeyXUPGWJNPSOUHDG-UHFFFAOYSA-N
XLogP10.46
TPSA108.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.36
LogP ≤ 510.46
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-[[5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxypentyl]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-[[5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxypentyl]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-[[5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxypentyl]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 155592255) is methyl 2-[[5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxypentyl]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-[[5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxypentyl]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-[[5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxypentyl]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 COC(=O)c1nc(NCCCC(CO[Si](C)(C)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)sc1CCCOc1ccc(C#CCN(C)C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of methyl 2-[[5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxypentyl]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 XUPGWJNPSOUHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H70FN3O7SSi2/c1-48(2,3)60-47(56)54(10)33-21-23-37-30-31-42(41(51)35-37)58-34-22-29-43-44(45(55)57-11)53-46(62-43)52-32-20-24-38(36-59-63(12,13)49(4,5)6)61-64(50(7,8)9,39-25-16-14-17-26-39)40-27-18-15-19-28-40/h14-19,25-28,30-31,35,38H,20,22,24,29,32-34,36H2,1-13H3,(H,52,53).
What are the key properties of methyl 2-[[5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxypentyl]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-[[5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxypentyl]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 932.36 g/mol, XLogP of 10.46, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxypentyl]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 155592255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).