prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-[1-(2-phenylethyl)triazol-4-yl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate

C46H53N4O5PSi — CID 10509558

About prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-[1-(2-phenylethyl)triazol-4-yl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate

prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-[1-(2-phenylethyl)triazol-4-yl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate (PubChem CID 10509558) has the molecular formula C46H53N4O5PSi and a molecular weight of 801.01 g/mol. Its IUPAC name is prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-[1-(2-phenylethyl)triazol-4-yl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-[1-(2-phenylethyl)triazol-4-yl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate
• PubChem CID: 10509558
• Molecular Formula: C46H53N4O5PSi
• Molecular Weight: 801.01 g/mol
• Exact Mass: 800.35
• IUPAC Name: prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-[1-(2-phenylethyl)triazol-4-yl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate
• SMILES: C=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)c1cn(CCc2ccccc2)nn1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C46H53N4O5PSi/c1-8-31-54-45(53)44(56(36-23-15-10-16-24-36,37-25-17-11-18-26-37)38-27-19-12-20-28-38)50-40(42(43(50)52)34(2)55-57(6,7)46(3,4)5)32-41(51)39-33-49(48-47-39)30-29-35-21-13-9-14-22-35/h8-28,33-34,40,42H,1,29-32H2,2-7H3/t34-,40-,42-/m1/s1
• InChIKey: RDKWFOFNVCLZHZ-HZAWTMMNSA-N
• XLogP: 7.18
• TPSA: 103.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.01
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-[1-(2-phenylethyl)triazol-4-yl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate?

The IUPAC name of prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-[1-(2-phenylethyl)triazol-4-yl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate (CID 10509558) is prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-[1-(2-phenylethyl)triazol-4-yl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate.

What is the SMILES notation for prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-[1-(2-phenylethyl)triazol-4-yl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate?

The canonical SMILES for prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-[1-(2-phenylethyl)triazol-4-yl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate is C=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)c1cn(CCc2ccccc2)nn1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-[1-(2-phenylethyl)triazol-4-yl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate?

The InChIKey is RDKWFOFNVCLZHZ-HZAWTMMNSA-N. The full InChI is InChI=1S/C46H53N4O5PSi/c1-8-31-54-45(53)44(56(36-23-15-10-16-24-36,37-25-17-11-18-26-37)38-27-19-12-20-28-38)50-40(42(43(50)52)34(2)55-57(6,7)46(3,4)5)32-41(51)39-33-49(48-47-39)30-29-35-21-13-9-14-22-35/h8-28,33-34,40,42H,1,29-32H2,2-7H3/t34-,40-,42-/m1/s1.

What are the key properties of prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-[1-(2-phenylethyl)triazol-4-yl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate?

prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-[1-(2-phenylethyl)triazol-4-yl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate has a molecular weight of 801.01 g/mol, XLogP of 7.18, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-[1-(2-phenylethyl)triazol-4-yl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate is sourced from PubChem (CID 10509558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).