(4-methoxyphenyl)methyl (2S)-2-[acetyloxy-[(3S,4R)-1-[2-[(4-methoxyphenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-2-oxo-4-tritylsulfanylazetidin-3-yl]methyl]azetidine-1-carboxylate

C65H59N2O9PS — CID 88663362

IUPAC(4-methoxyphenyl)methyl (2S)-2-[acetyloxy-[(3S,4R)-1-[2-[(4-methoxyphenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-2-oxo-4-tritylsulfanylazetidin-3-yl]methyl]azetidine-1-carboxylate
SMILESCOc1ccc(COC(=O)C(N2C(=O)[C@H](C(OC(C)=O)[C@@H]3CCN3C(=O)OCc3ccc(OC)cc3)[C@H]2SC(c2ccccc2)(c2ccccc2)c2ccccc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C65H59N2O9PS/c1-46(68)76-59(57-42-43-66(57)64(71)75-45-48-36-40-53(73-3)41-37-48)58-60(69)67(62(58)78-65(49-22-10-4-11-23-49,50-24-12-5-13-25-50)51-26-14-6-15-27-51)61(63(70)74-44-47-34-38-52(72-2)39-35-47)77(54-28-16-7-17-29-54,55-30-18-8-19-31-55)56-32-20-9-21-33-56/h4-41,57-59,62H,42-45H2,1-3H3/t57-,58-,59?,62+/m0/s1
InChIKeyXETOGDGTALFXIQ-OVSYSCRVSA-N
MW1075.23 g/mol
LogP10.72
Rot. Bonds19

About (4-methoxyphenyl)methyl (2S)-2-[acetyloxy-[(3S,4R)-1-[2-[(4-methoxyphenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-2-oxo-4-tritylsulfanylazetidin-3-yl]methyl]azetidine-1-carboxylate

(4-methoxyphenyl)methyl (2S)-2-[acetyloxy-[(3S,4R)-1-[2-[(4-methoxyphenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-2-oxo-4-tritylsulfanylazetidin-3-yl]methyl]azetidine-1-carboxylate (PubChem CID 88663362) has the molecular formula C65H59N2O9PS and a molecular weight of 1075.23 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2S)-2-[acetyloxy-[(3S,4R)-1-[2-[(4-methoxyphenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-2-oxo-4-tritylsulfanylazetidin-3-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2S)-2-[acetyloxy-[(3S,4R)-1-[2-[(4-methoxyphenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-2-oxo-4-tritylsulfanylazetidin-3-yl]methyl]azetidine-1-carboxylate
PubChem CID88663362
Molecular FormulaC65H59N2O9PS
Molecular Weight1075.23 g/mol
Exact Mass1074.37
IUPAC Name(4-methoxyphenyl)methyl (2S)-2-[acetyloxy-[(3S,4R)-1-[2-[(4-methoxyphenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-2-oxo-4-tritylsulfanylazetidin-3-yl]methyl]azetidine-1-carboxylate
SMILESCOc1ccc(COC(=O)C(N2C(=O)[C@H](C(OC(C)=O)[C@@H]3CCN3C(=O)OCc3ccc(OC)cc3)[C@H]2SC(c2ccccc2)(c2ccccc2)c2ccccc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C65H59N2O9PS/c1-46(68)76-59(57-42-43-66(57)64(71)75-45-48-36-40-53(73-3)41-37-48)58-60(69)67(62(58)78-65(49-22-10-4-11-23-49,50-24-12-5-13-25-50)51-26-14-6-15-27-51)61(63(70)74-44-47-34-38-52(72-2)39-35-47)77(54-28-16-7-17-29-54,55-30-18-8-19-31-55)56-32-20-9-21-33-56/h4-41,57-59,62H,42-45H2,1-3H3/t57-,58-,59?,62+/m0/s1
InChIKeyXETOGDGTALFXIQ-OVSYSCRVSA-N
XLogP10.72
TPSA120.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.23
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)methyl 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-(3-hydroxy-2-oxo-3-phenylpropyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 10508935
(4-methoxyphenyl)methyl (2S)-2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-tritylsulfanylazetidine-3-carbonyl]azetidine-1-carboxylate
CID 70437807
(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
(4-nitrophenyl)methyl 2-[3-(1-acetyloxyethyl)-2-oxo-4-sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88695989
(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
(4-methoxyphenyl)methyl (2S,4S)-2-(hydroxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10721172
(4-methoxyphenyl)methyl (2S,4S)-2-[[(4-methoxyphenyl)methoxycarbonylamino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10580598
(4-nitrophenyl)methyl 2-[3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxo-4-sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88643873
benzyl (2S)-2-[dimethylamino(hydroxy)methyl]azetidine-1-carboxylate
CID 143448377
(4-nitrophenyl)methyl 2-[(2S)-2-(2-acetyloxyacetyl)sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88697185
(4-nitrophenyl)methyl 2-[2-(2-acetyloxyacetyl)sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 57188267
benzyl (2R)-2-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]pyrrolidine-1-carboxylate
CID 58697625

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2S)-2-[acetyloxy-[(3S,4R)-1-[2-[(4-methoxyphenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-2-oxo-4-tritylsulfanylazetidin-3-yl]methyl]azetidine-1-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (2S)-2-[acetyloxy-[(3S,4R)-1-[2-[(4-methoxyphenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-2-oxo-4-tritylsulfanylazetidin-3-yl]methyl]azetidine-1-carboxylate (CID 88663362) is (4-methoxyphenyl)methyl (2S)-2-[acetyloxy-[(3S,4R)-1-[2-[(4-methoxyphenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-2-oxo-4-tritylsulfanylazetidin-3-yl]methyl]azetidine-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2S)-2-[acetyloxy-[(3S,4R)-1-[2-[(4-methoxyphenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-2-oxo-4-tritylsulfanylazetidin-3-yl]methyl]azetidine-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (2S)-2-[acetyloxy-[(3S,4R)-1-[2-[(4-methoxyphenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-2-oxo-4-tritylsulfanylazetidin-3-yl]methyl]azetidine-1-carboxylate is COc1ccc(COC(=O)C(N2C(=O)[C@H](C(OC(C)=O)[C@@H]3CCN3C(=O)OCc3ccc(OC)cc3)[C@H]2SC(c2ccccc2)(c2ccccc2)c2ccccc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2S)-2-[acetyloxy-[(3S,4R)-1-[2-[(4-methoxyphenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-2-oxo-4-tritylsulfanylazetidin-3-yl]methyl]azetidine-1-carboxylate?
The InChIKey is XETOGDGTALFXIQ-OVSYSCRVSA-N. The full InChI is InChI=1S/C65H59N2O9PS/c1-46(68)76-59(57-42-43-66(57)64(71)75-45-48-36-40-53(73-3)41-37-48)58-60(69)67(62(58)78-65(49-22-10-4-11-23-49,50-24-12-5-13-25-50)51-26-14-6-15-27-51)61(63(70)74-44-47-34-38-52(72-2)39-35-47)77(54-28-16-7-17-29-54,55-30-18-8-19-31-55)56-32-20-9-21-33-56/h4-41,57-59,62H,42-45H2,1-3H3/t57-,58-,59?,62+/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (2S)-2-[acetyloxy-[(3S,4R)-1-[2-[(4-methoxyphenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-2-oxo-4-tritylsulfanylazetidin-3-yl]methyl]azetidine-1-carboxylate?
(4-methoxyphenyl)methyl (2S)-2-[acetyloxy-[(3S,4R)-1-[2-[(4-methoxyphenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-2-oxo-4-tritylsulfanylazetidin-3-yl]methyl]azetidine-1-carboxylate has a molecular weight of 1075.23 g/mol, XLogP of 10.72, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2S)-2-[acetyloxy-[(3S,4R)-1-[2-[(4-methoxyphenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-2-oxo-4-tritylsulfanylazetidin-3-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 88663362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).