(4-nitrophenyl)methyl 2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)ethanethioyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C42H47N6O6PS2Si — CID 88750428

About (4-nitrophenyl)methyl 2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)ethanethioyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

(4-nitrophenyl)methyl 2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)ethanethioyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 88750428) has the molecular formula C42H47N6O6PS2Si and a molecular weight of 855.07 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)ethanethioyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)ethanethioyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• PubChem CID: 88750428
• Molecular Formula: C42H47N6O6PS2Si
• Molecular Weight: 855.07 g/mol
• Exact Mass: 854.25
• IUPAC Name: (4-nitrophenyl)methyl 2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)ethanethioyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• SMILES: C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N(C(C(=O)OCc2ccc([N+](=O)[O-])cc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1SC(=S)Cc1nnnn1C
• InChI: InChI=1S/C42H47N6O6PS2Si/c1-29(54-58(6,7)42(2,3)4)37-38(49)47(40(37)57-36(56)27-35-43-44-45-46(35)5)39(41(50)53-28-30-23-25-31(26-24-30)48(51)52)55(32-17-11-8-12-18-32,33-19-13-9-14-20-33)34-21-15-10-16-22-34/h8-26,29,37,40H,27-28H2,1-7H3/t29-,37+,40+/m0/s1
• InChIKey: ABDDFIXZAIVPKY-BNOQJAJXSA-N
• XLogP: 6.78
• TPSA: 142.58 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.07
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)ethanethioyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The IUPAC name of (4-nitrophenyl)methyl 2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)ethanethioyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 88750428) is (4-nitrophenyl)methyl 2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)ethanethioyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

What is the SMILES notation for (4-nitrophenyl)methyl 2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)ethanethioyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The canonical SMILES for (4-nitrophenyl)methyl 2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)ethanethioyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N(C(C(=O)OCc2ccc([N+](=O)[O-])cc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1SC(=S)Cc1nnnn1C.

What is the InChIKey of (4-nitrophenyl)methyl 2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)ethanethioyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The InChIKey is ABDDFIXZAIVPKY-BNOQJAJXSA-N. The full InChI is InChI=1S/C42H47N6O6PS2Si/c1-29(54-58(6,7)42(2,3)4)37-38(49)47(40(37)57-36(56)27-35-43-44-45-46(35)5)39(41(50)53-28-30-23-25-31(26-24-30)48(51)52)55(32-17-11-8-12-18-32,33-19-13-9-14-20-33)34-21-15-10-16-22-34/h8-26,29,37,40H,27-28H2,1-7H3/t29-,37+,40+/m0/s1.

What are the key properties of (4-nitrophenyl)methyl 2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)ethanethioyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

(4-nitrophenyl)methyl 2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)ethanethioyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 855.07 g/mol, XLogP of 6.78, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)ethanethioyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 88750428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).