tert-butyl 2-[(Z)-[2-[[1-[tert-butyl(dimethyl)silyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxymethyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyacetate

C34H56N6O12SSi — CID 88657647

About tert-butyl 2-[(Z)-[2-[[1-[tert-butyl(dimethyl)silyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxymethyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyacetate

tert-butyl 2-[(Z)-[2-[[1-[tert-butyl(dimethyl)silyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxymethyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyacetate (PubChem CID 88657647) has the molecular formula C34H56N6O12SSi and a molecular weight of 801.00 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-[2-[[1-[tert-butyl(dimethyl)silyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxymethyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyacetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(Z)-[2-[[1-[tert-butyl(dimethyl)silyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxymethyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyacetate
• PubChem CID: 88657647
• Molecular Formula: C34H56N6O12SSi
• Molecular Weight: 801.00 g/mol
• Exact Mass: 800.34
• IUPAC Name: tert-butyl 2-[(Z)-[2-[[1-[tert-butyl(dimethyl)silyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxymethyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyacetate
• SMILES: CC(NC(=O)OC(C)(C)C)OC(=O)OCC1C(NC(=O)/C(=N\OCC(=O)OC(C)(C)C)c2csc(NC(=O)OC(C)(C)C)n2)C(=O)N1[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C34H56N6O12SSi/c1-19(35-28(44)51-32(5,6)7)49-30(46)47-16-21-24(26(43)40(21)54(14,15)34(11,12)13)37-25(42)23(39-48-17-22(41)50-31(2,3)4)20-18-53-27(36-20)38-29(45)52-33(8,9)10/h18-19,21,24H,16-17H2,1-15H3,(H,35,44)(H,37,42)(H,36,38,45)/b39-23-
• InChIKey: SBWSITBLVJRUBC-KDHRXPGNSA-N
• XLogP: 5.28
• TPSA: 222.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.00
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(Z)-[2-[[1-[tert-butyl(dimethyl)silyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxymethyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyacetate?

The IUPAC name of tert-butyl 2-[(Z)-[2-[[1-[tert-butyl(dimethyl)silyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxymethyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyacetate (CID 88657647) is tert-butyl 2-[(Z)-[2-[[1-[tert-butyl(dimethyl)silyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxymethyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyacetate.

What is the SMILES notation for tert-butyl 2-[(Z)-[2-[[1-[tert-butyl(dimethyl)silyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxymethyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyacetate?

The canonical SMILES for tert-butyl 2-[(Z)-[2-[[1-[tert-butyl(dimethyl)silyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxymethyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyacetate is CC(NC(=O)OC(C)(C)C)OC(=O)OCC1C(NC(=O)/C(=N\OCC(=O)OC(C)(C)C)c2csc(NC(=O)OC(C)(C)C)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-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxymethyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyacetate?

The InChIKey is SBWSITBLVJRUBC-KDHRXPGNSA-N. The full InChI is InChI=1S/C34H56N6O12SSi/c1-19(35-28(44)51-32(5,6)7)49-30(46)47-16-21-24(26(43)40(21)54(14,15)34(11,12)13)37-25(42)23(39-48-17-22(41)50-31(2,3)4)20-18-53-27(36-20)38-29(45)52-33(8,9)10/h18-19,21,24H,16-17H2,1-15H3,(H,35,44)(H,37,42)(H,36,38,45)/b39-23-.

What are the key properties of tert-butyl 2-[(Z)-[2-[[1-[tert-butyl(dimethyl)silyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxymethyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyacetate?

tert-butyl 2-[(Z)-[2-[[1-[tert-butyl(dimethyl)silyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxymethyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyacetate has a molecular weight of 801.00 g/mol, XLogP of 5.28, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(Z)-[2-[[1-[tert-butyl(dimethyl)silyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxymethyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxyacetate is sourced from PubChem (CID 88657647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).