prop-2-enyl 2-[(2R,3S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[4-(ethylcarbamoylamino)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C45H54N3O6PSi — CID 173497361

About prop-2-enyl 2-[(2R,3S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[4-(ethylcarbamoylamino)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

prop-2-enyl 2-[(2R,3S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[4-(ethylcarbamoylamino)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 173497361) has the molecular formula C45H54N3O6PSi and a molecular weight of 792.00 g/mol. Its IUPAC name is prop-2-enyl 2-[(2R,3S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[4-(ethylcarbamoylamino)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[(2R,3S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[4-(ethylcarbamoylamino)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• PubChem CID: 173497361
• Molecular Formula: C45H54N3O6PSi
• Molecular Weight: 792.00 g/mol
• Exact Mass: 791.35
• IUPAC Name: prop-2-enyl 2-[(2R,3S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[4-(ethylcarbamoylamino)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• SMILES: C=CCOC(=O)C(N1C(=O)[C@H](C(C)O[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)c1ccc(NC(=O)NCC)cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C45H54N3O6PSi/c1-9-30-53-43(51)42(55(35-20-14-11-15-21-35,36-22-16-12-17-23-36)37-24-18-13-19-25-37)48-38(40(41(48)50)32(3)54-56(7,8)45(4,5)6)31-39(49)33-26-28-34(29-27-33)47-44(52)46-10-2/h9,11-29,32,38,40H,1,10,30-31H2,2-8H3,(H2,46,47,52)/t32?,38-,40-/m1/s1
• InChIKey: MIWPTIWRFAFZHV-CBDVUNRKSA-N
• XLogP: 7.49
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.00
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(2R,3S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[4-(ethylcarbamoylamino)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The IUPAC name of prop-2-enyl 2-[(2R,3S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[4-(ethylcarbamoylamino)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 173497361) is prop-2-enyl 2-[(2R,3S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[4-(ethylcarbamoylamino)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

What is the SMILES notation for prop-2-enyl 2-[(2R,3S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[4-(ethylcarbamoylamino)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The canonical SMILES for prop-2-enyl 2-[(2R,3S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[4-(ethylcarbamoylamino)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is C=CCOC(=O)C(N1C(=O)[C@H](C(C)O[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)c1ccc(NC(=O)NCC)cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of prop-2-enyl 2-[(2R,3S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[4-(ethylcarbamoylamino)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The InChIKey is MIWPTIWRFAFZHV-CBDVUNRKSA-N. The full InChI is InChI=1S/C45H54N3O6PSi/c1-9-30-53-43(51)42(55(35-20-14-11-15-21-35,36-22-16-12-17-23-36)37-24-18-13-19-25-37)48-38(40(41(48)50)32(3)54-56(7,8)45(4,5)6)31-39(49)33-26-28-34(29-27-33)47-44(52)46-10-2/h9,11-29,32,38,40H,1,10,30-31H2,2-8H3,(H2,46,47,52)/t32?,38-,40-/m1/s1.

What are the key properties of prop-2-enyl 2-[(2R,3S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[4-(ethylcarbamoylamino)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

prop-2-enyl 2-[(2R,3S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[4-(ethylcarbamoylamino)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 792.00 g/mol, XLogP of 7.49, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[(2R,3S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[4-(ethylcarbamoylamino)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 173497361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).