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

C45H53N2O6PSi — CID 58844440

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

prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 58844440) has the molecular formula C45H53N2O6PSi and a molecular weight of 776.99 g/mol. Its IUPAC name is prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• PubChem CID: 58844440
• Molecular Formula: C45H53N2O6PSi
• Molecular Weight: 776.99 g/mol
• Exact Mass: 776.34
• IUPAC Name: prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-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)c1cccc(CC(=O)NC)c1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C45H53N2O6PSi/c1-9-28-52-44(51)43(54(35-22-13-10-14-23-35,36-24-15-11-16-25-36)37-26-17-12-18-27-37)47-38(41(42(47)50)32(2)53-55(7,8)45(3,4)5)31-39(48)34-21-19-20-33(29-34)30-40(49)46-6/h9-27,29,32,38,41H,1,28,30-31H2,2-8H3,(H,46,49)/t32-,38+,41+/m0/s1
• InChIKey: QVGCCPSDTCLGRC-LPEYDTEASA-N
• XLogP: 6.64
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.99
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
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-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The IUPAC name of prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 58844440) is prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-[2-(methylamino)-2-oxoethyl]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-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The canonical SMILES for prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-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)c1cccc(CC(=O)NC)c1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.

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

The InChIKey is QVGCCPSDTCLGRC-LPEYDTEASA-N. The full InChI is InChI=1S/C45H53N2O6PSi/c1-9-28-52-44(51)43(54(35-22-13-10-14-23-35,36-24-15-11-16-25-36)37-26-17-12-18-27-37)47-38(41(42(47)50)32(2)53-55(7,8)45(3,4)5)31-39(48)34-21-19-20-33(29-34)30-40(49)46-6/h9-27,29,32,38,41H,1,28,30-31H2,2-8H3,(H,46,49)/t32-,38+,41+/m0/s1.

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

prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 776.99 g/mol, XLogP of 6.64, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 58844440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).