prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C49H54N3O6PSi — CID 58844349

About prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 58844349) has the molecular formula C49H54N3O6PSi and a molecular weight of 840.05 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-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-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-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• PubChem CID: 58844349
• Molecular Formula: C49H54N3O6PSi
• Molecular Weight: 840.05 g/mol
• Exact Mass: 839.35
• IUPAC Name: prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]azetidin-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)c1ccc(CC(=O)Nc2ccncc2)cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C49H54N3O6PSi/c1-8-32-57-48(56)47(59(39-18-12-9-13-19-39,40-20-14-10-15-21-40)41-22-16-11-17-23-41)52-42(45(46(52)55)35(2)58-60(6,7)49(3,4)5)34-43(53)37-26-24-36(25-27-37)33-44(54)51-38-28-30-50-31-29-38/h8-31,35,42,45H,1,32-34H2,2-7H3,(H,50,51,54)/t35-,42-,45-/m1/s1
• InChIKey: WNGWEVRCZUEIGH-FEYAQOJOSA-N
• XLogP: 7.93
• TPSA: 114.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.05
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-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-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 58844349) is prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-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-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-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-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]azetidin-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)c1ccc(CC(=O)Nc2ccncc2)cc1)=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-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The InChIKey is WNGWEVRCZUEIGH-FEYAQOJOSA-N. The full InChI is InChI=1S/C49H54N3O6PSi/c1-8-32-57-48(56)47(59(39-18-12-9-13-19-39,40-20-14-10-15-21-40)41-22-16-11-17-23-41)52-42(45(46(52)55)35(2)58-60(6,7)49(3,4)5)34-43(53)37-26-24-36(25-27-37)33-44(54)51-38-28-30-50-31-29-38/h8-31,35,42,45H,1,32-34H2,2-7H3,(H,50,51,54)/t35-,42-,45-/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-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 840.05 g/mol, XLogP of 7.93, 16 rotatable bonds, 1 hydrogen bond donors, and 7 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-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 58844349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).