2-methylpropanoyloxymethyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]propanoyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate

C53H72N3O12PSSi — CID 11182305

IUPAC2-methylpropanoyloxymethyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]propanoyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)C(=O)OCOC(=O)N1C[C@@H](SC(=O)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=P(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1C(=O)N(C)C
InChIInChI=1S/C53H72N3O12PSSi/c1-34(2)47(59)64-33-67-51(63)55-31-40(30-41(55)44(57)54(11)12)70-49(61)35(3)43-42(36(4)68-71(13,14)53(8,9)10)45(58)56(43)46(48(60)65-32-66-50(62)52(5,6)7)69(37-24-18-15-19-25-37,38-26-20-16-21-27-38)39-28-22-17-23-29-39/h15-29,34-36,40-43H,30-33H2,1-14H3/t35-,36-,40+,41+,42-,43-/m1/s1
InChIKeySQMXWYVWFMFZDK-SKLAVUHSSA-N
MW1034.29 g/mol
LogP7.16
Rot. Bonds17

About 2-methylpropanoyloxymethyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]propanoyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate

2-methylpropanoyloxymethyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]propanoyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 11182305) has the molecular formula C53H72N3O12PSSi and a molecular weight of 1034.29 g/mol. Its IUPAC name is 2-methylpropanoyloxymethyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]propanoyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropanoyloxymethyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]propanoyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID11182305
Molecular FormulaC53H72N3O12PSSi
Molecular Weight1034.29 g/mol
Exact Mass1033.43
IUPAC Name2-methylpropanoyloxymethyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]propanoyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)C(=O)OCOC(=O)N1C[C@@H](SC(=O)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=P(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1C(=O)N(C)C
InChIInChI=1S/C53H72N3O12PSSi/c1-34(2)47(59)64-33-67-51(63)55-31-40(30-41(55)44(57)54(11)12)70-49(61)35(3)43-42(36(4)68-71(13,14)53(8,9)10)45(58)56(43)46(48(60)65-32-66-50(62)52(5,6)7)69(37-24-18-15-19-25-37,38-26-20-16-21-27-38)39-28-22-17-23-29-39/h15-29,34-36,40-43H,30-33H2,1-14H3/t35-,36-,40+,41+,42-,43-/m1/s1
InChIKeySQMXWYVWFMFZDK-SKLAVUHSSA-N
XLogP7.16
TPSA175.36 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.29
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2-methylpropanoyloxymethyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]propanoyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 5-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]acetyl]thiophene-2-carboxylate
CID 58714244
[2-[diethoxy(ethyl)-lambda5-phosphanylidene]-2-[(3S,4S)-2-oxo-4-[(2R)-1-oxo-1-[(3R)-5-oxo-1-triethylsilylpyrrolidin-3-yl]sulfanylpropan-2-yl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
CID 10509518
prop-2-enyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanethioyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
CID 22851410
(4-methoxyphenyl)methyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-3-oxo-4-trityloxybutan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 10931100
prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[(2R)-2,3-dihydro-1-benzofuran-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 10628856
prop-2-enyl (4R,5S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10770191
(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-(2-methylpropanoyloxymethoxycarbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11620925
prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-(1-methoxy-1-pyridin-3-ylethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 59760289
prop-2-enyl 4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-lambda5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 15117215
prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-[pyridin-3-yl(triethylsilyloxy)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 87588254
(4-nitrophenyl)methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 87959282
(4-methoxyphenyl)methyl 2-[(2R,3S)-2-[(2R)-4-acetyloxy-3-oxobutan-2-yl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate
CID 15708792

Frequently Asked Questions

What is the IUPAC name of 2-methylpropanoyloxymethyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]propanoyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of 2-methylpropanoyloxymethyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]propanoyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate (CID 11182305) is 2-methylpropanoyloxymethyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]propanoyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-methylpropanoyloxymethyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]propanoyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for 2-methylpropanoyloxymethyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]propanoyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate is CC(C)C(=O)OCOC(=O)N1C[C@@H](SC(=O)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=P(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1C(=O)N(C)C.
What is the InChIKey of 2-methylpropanoyloxymethyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]propanoyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is SQMXWYVWFMFZDK-SKLAVUHSSA-N. The full InChI is InChI=1S/C53H72N3O12PSSi/c1-34(2)47(59)64-33-67-51(63)55-31-40(30-41(55)44(57)54(11)12)70-49(61)35(3)43-42(36(4)68-71(13,14)53(8,9)10)45(58)56(43)46(48(60)65-32-66-50(62)52(5,6)7)69(37-24-18-15-19-25-37,38-26-20-16-21-27-38)39-28-22-17-23-29-39/h15-29,34-36,40-43H,30-33H2,1-14H3/t35-,36-,40+,41+,42-,43-/m1/s1.
What are the key properties of 2-methylpropanoyloxymethyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]propanoyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate?
2-methylpropanoyloxymethyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]propanoyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 1034.29 g/mol, XLogP of 7.16, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanoyloxymethyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]propanoyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11182305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).