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

C51H57N2O7PSi — CID 58691119

IUPACprop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-methyl-4-[2-oxo-2-(pyridin-4-ylmethoxy)ethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESC=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)OCc2ccncc2)c(C)c1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C51H57N2O7PSi/c1-9-31-58-50(57)49(61(41-19-13-10-14-20-41,42-21-15-11-16-22-42)43-23-17-12-18-24-43)53-44(47(48(53)56)37(3)60-62(7,8)51(4,5)6)34-45(54)40-26-25-39(36(2)32-40)33-46(55)59-35-38-27-29-52-30-28-38/h9-30,32,37,44,47H,1,31,33-35H2,2-8H3/t37-,44+,47+/m0/s1
InChIKeyPPRRDEDZSWDQMH-OWAZPJNSSA-N
MW869.08 g/mol
LogP8.34
Rot. Bonds17

About prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-methyl-4-[2-oxo-2-(pyridin-4-ylmethoxy)ethyl]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-methyl-4-[2-oxo-2-(pyridin-4-ylmethoxy)ethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 58691119) has the molecular formula C51H57N2O7PSi and a molecular weight of 869.08 g/mol. Its IUPAC name is prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-methyl-4-[2-oxo-2-(pyridin-4-ylmethoxy)ethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-methyl-4-[2-oxo-2-(pyridin-4-ylmethoxy)ethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
PubChem CID58691119
Molecular FormulaC51H57N2O7PSi
Molecular Weight869.08 g/mol
Exact Mass868.37
IUPAC Nameprop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-methyl-4-[2-oxo-2-(pyridin-4-ylmethoxy)ethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESC=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)OCc2ccncc2)c(C)c1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C51H57N2O7PSi/c1-9-31-58-50(57)49(61(41-19-13-10-14-20-41,42-21-15-11-16-22-42)43-23-17-12-18-24-43)53-44(47(48(53)56)37(3)60-62(7,8)51(4,5)6)34-45(54)40-26-25-39(36(2)32-40)33-46(55)59-35-38-27-29-52-30-28-38/h9-30,32,37,44,47H,1,31,33-35H2,2-8H3/t37-,44+,47+/m0/s1
InChIKeyPPRRDEDZSWDQMH-OWAZPJNSSA-N
XLogP8.34
TPSA112.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.08
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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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-methyl-4-[2-oxo-2-(pyridin-4-ylmethoxy)ethyl]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-methyl-4-[2-oxo-2-(pyridin-4-ylmethoxy)ethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 58691119) is prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-methyl-4-[2-oxo-2-(pyridin-4-ylmethoxy)ethyl]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-methyl-4-[2-oxo-2-(pyridin-4-ylmethoxy)ethyl]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-methyl-4-[2-oxo-2-(pyridin-4-ylmethoxy)ethyl]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)c1ccc(CC(=O)OCc2ccncc2)c(C)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-methyl-4-[2-oxo-2-(pyridin-4-ylmethoxy)ethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The InChIKey is PPRRDEDZSWDQMH-OWAZPJNSSA-N. The full InChI is InChI=1S/C51H57N2O7PSi/c1-9-31-58-50(57)49(61(41-19-13-10-14-20-41,42-21-15-11-16-22-42)43-23-17-12-18-24-43)53-44(47(48(53)56)37(3)60-62(7,8)51(4,5)6)34-45(54)40-26-25-39(36(2)32-40)33-46(55)59-35-38-27-29-52-30-28-38/h9-30,32,37,44,47H,1,31,33-35H2,2-8H3/t37-,44+,47+/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-methyl-4-[2-oxo-2-(pyridin-4-ylmethoxy)ethyl]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-methyl-4-[2-oxo-2-(pyridin-4-ylmethoxy)ethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 869.08 g/mol, XLogP of 8.34, 17 rotatable bonds, 0 hydrogen bond donors, and 8 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-methyl-4-[2-oxo-2-(pyridin-4-ylmethoxy)ethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 58691119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).