methyl 3-acetyloxy-2-[[3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]butanoate

C41H50N4O9SSi — CID 174056665

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

methyl 3-acetyloxy-2-[[3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]butanoate (PubChem CID 174056665) has the molecular formula C41H50N4O9SSi and a molecular weight of 803.02 g/mol. Its IUPAC name is methyl 3-acetyloxy-2-[[3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]butanoate.

Molecular Properties

• Compound Name: methyl 3-acetyloxy-2-[[3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]butanoate
• PubChem CID: 174056665
• Molecular Formula: C41H50N4O9SSi
• Molecular Weight: 803.02 g/mol
• Exact Mass: 802.31
• IUPAC Name: methyl 3-acetyloxy-2-[[3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]butanoate
• SMILES: COC(=O)C(NC(=O)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)c1csc(-c2ccc(NC(=O)OC(C)(C)C)cc2)n1)C(C)OC(C)=O
• InChI: InChI=1S/C41H50N4O9SSi/c1-26(53-27(2)46)34(38(49)51-9)45-35(47)32(24-52-56(41(6,7)8,30-16-12-10-13-17-30)31-18-14-11-15-19-31)43-36(48)33-25-55-37(44-33)28-20-22-29(23-21-28)42-39(50)54-40(3,4)5/h10-23,25-26,32,34H,24H2,1-9H3,(H,42,50)(H,43,48)(H,45,47)
• InChIKey: IJOCTAGTVONZKN-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 171.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.02
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 3-acetyloxy-2-[[3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]butanoate (CID 174056665) is methyl 3-acetyloxy-2-[[3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]butanoate.

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

The canonical SMILES for methyl 3-acetyloxy-2-[[3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]butanoate is COC(=O)C(NC(=O)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)c1csc(-c2ccc(NC(=O)OC(C)(C)C)cc2)n1)C(C)OC(C)=O.

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

The InChIKey is IJOCTAGTVONZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N4O9SSi/c1-26(53-27(2)46)34(38(49)51-9)45-35(47)32(24-52-56(41(6,7)8,30-16-12-10-13-17-30)31-18-14-11-15-19-31)43-36(48)33-25-55-37(44-33)28-20-22-29(23-21-28)42-39(50)54-40(3,4)5/h10-23,25-26,32,34H,24H2,1-9H3,(H,42,50)(H,43,48)(H,45,47).

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

methyl 3-acetyloxy-2-[[3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]butanoate has a molecular weight of 803.02 g/mol, XLogP of 5.44, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-acetyloxy-2-[[3-[tert-butyl(diphenyl)silyl]oxy-2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]butanoate is sourced from PubChem (CID 174056665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).