(4-nitrophenyl)methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C52H52N5O8PSSi — CID 87959282

About (4-nitrophenyl)methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

(4-nitrophenyl)methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 87959282) has the molecular formula C52H52N5O8PSSi and a molecular weight of 966.14 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• PubChem CID: 87959282
• Molecular Formula: C52H52N5O8PSSi
• Molecular Weight: 966.14 g/mol
• Exact Mass: 965.30
• IUPAC Name: (4-nitrophenyl)methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• SMILES: C[C@@H](O[Si](C)(C)C(C)(C)C)C1C(=O)N(C(C(=O)OCc2ccc([N+](=O)[O-])cc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)C1[C@@H](C)C(=O)c1cn2cnc(C(=O)c3cccnc3)c2s1
• InChI: InChI=1S/C52H52N5O8PSSi/c1-34(46(58)42-31-55-33-54-44(50(55)67-42)47(59)37-18-17-29-53-30-37)45-43(35(2)65-68(6,7)52(3,4)5)48(60)56(45)49(51(61)64-32-36-25-27-38(28-26-36)57(62)63)66(39-19-11-8-12-20-39,40-21-13-9-14-22-40)41-23-15-10-16-24-41/h8-31,33-35,43,45H,32H2,1-7H3/t34-,35-,43?,45?/m1/s1
• InChIKey: XQRCHWVYAGEXQS-FFVKROPWSA-N
• XLogP: 8.85
• TPSA: 163.31 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.14
LogP ≤ 5	8.85
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'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The IUPAC name of (4-nitrophenyl)methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 87959282) is (4-nitrophenyl)methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

What is the SMILES notation for (4-nitrophenyl)methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The canonical SMILES for (4-nitrophenyl)methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is C[C@@H](O[Si](C)(C)C(C)(C)C)C1C(=O)N(C(C(=O)OCc2ccc([N+](=O)[O-])cc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)C1[C@@H](C)C(=O)c1cn2cnc(C(=O)c3cccnc3)c2s1.

What is the InChIKey of (4-nitrophenyl)methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The InChIKey is XQRCHWVYAGEXQS-FFVKROPWSA-N. The full InChI is InChI=1S/C52H52N5O8PSSi/c1-34(46(58)42-31-55-33-54-44(50(55)67-42)47(59)37-18-17-29-53-30-37)45-43(35(2)65-68(6,7)52(3,4)5)48(60)56(45)49(51(61)64-32-36-25-27-38(28-26-36)57(62)63)66(39-19-11-8-12-20-39,40-21-13-9-14-22-40)41-23-15-10-16-24-41/h8-31,33-35,43,45H,32H2,1-7H3/t34-,35-,43?,45?/m1/s1.

What are the key properties of (4-nitrophenyl)methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

(4-nitrophenyl)methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 966.14 g/mol, XLogP of 8.85, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 87959282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).