methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate

C36H44N6O8SSi — CID 174056589

About methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate

methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate (PubChem CID 174056589) has the molecular formula C36H44N6O8SSi and a molecular weight of 748.93 g/mol. Its IUPAC name is methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate
• PubChem CID: 174056589
• Molecular Formula: C36H44N6O8SSi
• Molecular Weight: 748.93 g/mol
• Exact Mass: 748.27
• IUPAC Name: methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate
• SMILES: COC(=O)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(CO)NC(=O)c1csc(-c2cnc(NC(=O)OC(C)(C)C)nc2)n1
• InChI: InChI=1S/C36H44N6O8SSi/c1-35(2,3)50-34(47)42-33-37-18-23(19-38-33)31-41-28(22-51-31)30(45)39-26(20-43)29(44)40-27(32(46)48-7)21-49-52(36(4,5)6,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-19,22,26-27,43H,20-21H2,1-7H3,(H,39,45)(H,40,44)(H,37,38,42,47)
• InChIKey: KLRXLDXOJMVXKJ-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 190.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.93
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate?

The IUPAC name of methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate (CID 174056589) is methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate.

What is the SMILES notation for methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate?

The canonical SMILES for methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate is COC(=O)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(CO)NC(=O)c1csc(-c2cnc(NC(=O)OC(C)(C)C)nc2)n1.

What is the InChIKey of methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate?

The InChIKey is KLRXLDXOJMVXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O8SSi/c1-35(2,3)50-34(47)42-33-37-18-23(19-38-33)31-41-28(22-51-31)30(45)39-26(20-43)29(44)40-27(32(46)48-7)21-49-52(36(4,5)6,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-19,22,26-27,43H,20-21H2,1-7H3,(H,39,45)(H,40,44)(H,37,38,42,47).

What are the key properties of methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate?

methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate has a molecular weight of 748.93 g/mol, XLogP of 3.27, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 174056589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).