tert-butyl 2-[(Z)-[2-[[1-[tert-butyl(dimethyl)silyl]-2-(methoxycarbonyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2-methylpropanoate

C44H55N5O8SSi — CID 88657248

About tert-butyl 2-[(Z)-[2-[[1-[tert-butyl(dimethyl)silyl]-2-(methoxycarbonyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2-methylpropanoate

tert-butyl 2-[(Z)-[2-[[1-[tert-butyl(dimethyl)silyl]-2-(methoxycarbonyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2-methylpropanoate (PubChem CID 88657248) has the molecular formula C44H55N5O8SSi and a molecular weight of 842.10 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-[2-[[1-[tert-butyl(dimethyl)silyl]-2-(methoxycarbonyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[(Z)-[2-[[1-[tert-butyl(dimethyl)silyl]-2-(methoxycarbonyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2-methylpropanoate
• PubChem CID: 88657248
• Molecular Formula: C44H55N5O8SSi
• Molecular Weight: 842.10 g/mol
• Exact Mass: 841.35
• IUPAC Name: tert-butyl 2-[(Z)-[2-[[1-[tert-butyl(dimethyl)silyl]-2-(methoxycarbonyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2-methylpropanoate
• SMILES: COC(=O)OCC1C(NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C(=O)N1[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C44H55N5O8SSi/c1-41(2,3)56-38(52)43(7,8)57-48-34(36(50)46-35-33(27-55-40(53)54-9)49(37(35)51)59(10,11)42(4,5)6)32-28-58-39(45-32)47-44(29-21-15-12-16-22-29,30-23-17-13-18-24-30)31-25-19-14-20-26-31/h12-26,28,33,35H,27H2,1-11H3,(H,45,47)(H,46,50)/b48-34-
• InChIKey: OBKLORKISGDIJM-ZJAVHHBRSA-N
• XLogP: 7.87
• TPSA: 157.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.10
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(Z)-[2-[[1-[tert-butyl(dimethyl)silyl]-2-(methoxycarbonyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[(Z)-[2-[[1-[tert-butyl(dimethyl)silyl]-2-(methoxycarbonyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2-methylpropanoate (CID 88657248) is tert-butyl 2-[(Z)-[2-[[1-[tert-butyl(dimethyl)silyl]-2-(methoxycarbonyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2-methylpropanoate.

What is the SMILES notation for tert-butyl 2-[(Z)-[2-[[1-[tert-butyl(dimethyl)silyl]-2-(methoxycarbonyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2-methylpropanoate?

The canonical SMILES for tert-butyl 2-[(Z)-[2-[[1-[tert-butyl(dimethyl)silyl]-2-(methoxycarbonyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2-methylpropanoate is COC(=O)OCC1C(NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C(=O)N1[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl 2-[(Z)-[2-[[1-[tert-butyl(dimethyl)silyl]-2-(methoxycarbonyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2-methylpropanoate?

The InChIKey is OBKLORKISGDIJM-ZJAVHHBRSA-N. The full InChI is InChI=1S/C44H55N5O8SSi/c1-41(2,3)56-38(52)43(7,8)57-48-34(36(50)46-35-33(27-55-40(53)54-9)49(37(35)51)59(10,11)42(4,5)6)32-28-58-39(45-32)47-44(29-21-15-12-16-22-29,30-23-17-13-18-24-30)31-25-19-14-20-26-31/h12-26,28,33,35H,27H2,1-11H3,(H,45,47)(H,46,50)/b48-34-.

What are the key properties of tert-butyl 2-[(Z)-[2-[[1-[tert-butyl(dimethyl)silyl]-2-(methoxycarbonyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2-methylpropanoate?

tert-butyl 2-[(Z)-[2-[[1-[tert-butyl(dimethyl)silyl]-2-(methoxycarbonyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2-methylpropanoate has a molecular weight of 842.10 g/mol, XLogP of 7.87, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(Z)-[2-[[1-[tert-butyl(dimethyl)silyl]-2-(methoxycarbonyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 88657248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).