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

C48H60NO9PSSi — CID 58714244

IUPACtert-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
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N(C(C(=O)OCOC(=O)C(C)(C)C)=P(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1CC(=O)c1ccc(C(=O)OC(C)(C)C)s1
InChIInChI=1S/C48H60NO9PSSi/c1-32(58-61(11,12)48(8,9)10)40-36(30-37(50)38-28-29-39(60-38)43(52)57-47(5,6)7)49(41(40)51)42(44(53)55-31-56-45(54)46(2,3)4)59(33-22-16-13-17-23-33,34-24-18-14-19-25-34)35-26-20-15-21-27-35/h13-29,32,36,40H,30-31H2,1-12H3/t32-,36-,40-/m1/s1
InChIKeyAAXMIUXLUDJVPB-FJBARWHNSA-N
MW886.13 g/mol
LogP8.73
Rot. Bonds14

About 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

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 (PubChem CID 58714244) has the molecular formula C48H60NO9PSSi and a molecular weight of 886.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58714244
Molecular FormulaC48H60NO9PSSi
Molecular Weight886.13 g/mol
Exact Mass885.35
IUPAC Nametert-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
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N(C(C(=O)OCOC(=O)C(C)(C)C)=P(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1CC(=O)c1ccc(C(=O)OC(C)(C)C)s1
InChIInChI=1S/C48H60NO9PSSi/c1-32(58-61(11,12)48(8,9)10)40-36(30-37(50)38-28-29-39(60-38)43(52)57-47(5,6)7)49(41(40)51)42(44(53)55-31-56-45(54)46(2,3)4)59(33-22-16-13-17-23-33,34-24-18-14-19-25-34)35-26-20-15-21-27-35/h13-29,32,36,40H,30-31H2,1-12H3/t32-,36-,40-/m1/s1
InChIKeyAAXMIUXLUDJVPB-FJBARWHNSA-N
XLogP8.73
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.13
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

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-[(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 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 58844183
2-[4-[2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-chlorophenyl]acetic acid
CID 140504662
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
2-[4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-(prop-2-enoxycarbonylamino)phenyl]acetic acid
CID 87924321
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
prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-[1-(2-phenylethyl)triazol-4-yl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate
CID 10509558
prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 139772807
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
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
prop-2-enyl 2-[(2R,3R)-2-[2-[4-(aminomethyl)phenyl]-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl 2-[(2R,3R)-2-[2-[4-(formamidomethyl)phenyl]-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl 2-[(2R,3R)-2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 90879346

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N(C(C(=O)OCOC(=O)C(C)(C)C)=P(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1CC(=O)c1ccc(C(=O)OC(C)(C)C)s1.
What is the InChIKey of 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?
The InChIKey is AAXMIUXLUDJVPB-FJBARWHNSA-N. The full InChI is InChI=1S/C48H60NO9PSSi/c1-32(58-61(11,12)48(8,9)10)40-36(30-37(50)38-28-29-39(60-38)43(52)57-47(5,6)7)49(41(40)51)42(44(53)55-31-56-45(54)46(2,3)4)59(33-22-16-13-17-23-33,34-24-18-14-19-25-34)35-26-20-15-21-27-35/h13-29,32,36,40H,30-31H2,1-12H3/t32-,36-,40-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 886.13 g/mol, XLogP of 8.73, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58714244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).