methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoate

C38H45ClN4O8SSi — CID 174056473

About methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoate

methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoate (PubChem CID 174056473) has the molecular formula C38H45ClN4O8SSi and a molecular weight of 781.40 g/mol. Its IUPAC name is methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoate
• PubChem CID: 174056473
• Molecular Formula: C38H45ClN4O8SSi
• Molecular Weight: 781.40 g/mol
• Exact Mass: 780.24
• IUPAC Name: methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoate
• SMILES: COC(=O)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(CO)NC(=O)c1csc(-c2ccc(NC(=O)OC(C)(C)C)cc2Cl)n1
• InChI: InChI=1S/C38H45ClN4O8SSi/c1-37(2,3)51-36(48)40-24-18-19-27(28(39)20-24)34-43-31(23-52-34)33(46)41-29(21-44)32(45)42-30(35(47)49-7)22-50-53(38(4,5)6,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-20,23,29-30,44H,21-22H2,1-7H3,(H,40,48)(H,41,46)(H,42,45)
• InChIKey: URWUMODPJXFSQR-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 165.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.40
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[[2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoate?

The IUPAC name of methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoate (CID 174056473) is methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoate.

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

The canonical SMILES for methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoate is COC(=O)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(CO)NC(=O)c1csc(-c2ccc(NC(=O)OC(C)(C)C)cc2Cl)n1.

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

The InChIKey is URWUMODPJXFSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45ClN4O8SSi/c1-37(2,3)51-36(48)40-24-18-19-27(28(39)20-24)34-43-31(23-52-34)33(46)41-29(21-44)32(45)42-30(35(47)49-7)22-50-53(38(4,5)6,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-20,23,29-30,44H,21-22H2,1-7H3,(H,40,48)(H,41,46)(H,42,45).

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

methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoate has a molecular weight of 781.40 g/mol, XLogP of 5.14, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoate is sourced from PubChem (CID 174056473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).