(4-methoxyphenyl)methyl (Z)-2-[(2R,3R)-2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-chloro-3-(4-methylphenyl)sulfonyloxybut-2-enoate

C36H33ClN2O10S3 — CID 10509480

IUPAC(4-methoxyphenyl)methyl (Z)-2-[(2R,3R)-2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-chloro-3-(4-methylphenyl)sulfonyloxybut-2-enoate
SMILESCOc1ccc(COC(=O)/C(=C(\CCl)OS(=O)(=O)c2ccc(C)cc2)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C36H33ClN2O10S3/c1-24-13-19-28(20-14-24)51(43,44)49-30(22-37)33(36(42)48-23-26-15-17-27(47-2)18-16-26)39-34(41)32(38-31(40)21-25-9-5-3-6-10-25)35(39)50-52(45,46)29-11-7-4-8-12-29/h3-20,32,35H,21-23H2,1-2H3,(H,38,40)/b33-30-/t32-,35-/m1/s1
InChIKeyIRWCMPOEGIRVEC-GPJNDFSYSA-N
MW785.32 g/mol
LogP4.92
Rot. Bonds15

About (4-methoxyphenyl)methyl (Z)-2-[(2R,3R)-2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-chloro-3-(4-methylphenyl)sulfonyloxybut-2-enoate

(4-methoxyphenyl)methyl (Z)-2-[(2R,3R)-2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-chloro-3-(4-methylphenyl)sulfonyloxybut-2-enoate (PubChem CID 10509480) has the molecular formula C36H33ClN2O10S3 and a molecular weight of 785.32 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (Z)-2-[(2R,3R)-2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-chloro-3-(4-methylphenyl)sulfonyloxybut-2-enoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (Z)-2-[(2R,3R)-2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-chloro-3-(4-methylphenyl)sulfonyloxybut-2-enoate
PubChem CID10509480
Molecular FormulaC36H33ClN2O10S3
Molecular Weight785.32 g/mol
Exact Mass784.10
IUPAC Name(4-methoxyphenyl)methyl (Z)-2-[(2R,3R)-2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-chloro-3-(4-methylphenyl)sulfonyloxybut-2-enoate
SMILESCOc1ccc(COC(=O)/C(=C(\CCl)OS(=O)(=O)c2ccc(C)cc2)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C36H33ClN2O10S3/c1-24-13-19-28(20-14-24)51(43,44)49-30(22-37)33(36(42)48-23-26-15-17-27(47-2)18-16-26)39-34(41)32(38-31(40)21-25-9-5-3-6-10-25)35(39)50-52(45,46)29-11-7-4-8-12-29/h3-20,32,35H,21-23H2,1-2H3,(H,38,40)/b33-30-/t32-,35-/m1/s1
InChIKeyIRWCMPOEGIRVEC-GPJNDFSYSA-N
XLogP4.92
TPSA162.45 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.32
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-methoxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
CID 54185115
benzyl 2-[2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-(chloromethyl)but-3-enoate
CID 13243926
benzhydryl 3-fluorosulfonyloxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
CID 57200063
(4-methoxyphenyl)methyl (E)-2-[3-[[2-(2-benzhydryloxyphenyl)acetyl]amino]-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate
CID 88823495
(4-methoxyphenyl)methyl (6S,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22838419
(4-methoxyphenyl)methyl (2S,4S,5S,6R)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 98159171
(4-methoxyphenyl)methyl (6S,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70615323
(4-nitrophenyl)methyl (Z)-3-hydroxy-2-[2-(methoxymethylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
CID 70547191
(2R,3S)-1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-2-en-2-yl]-4-oxo-3-[(2-phenylacetyl)amino]azetidine-2-sulfinic acid
CID 14193462
benzhydryl (E)-3-methoxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]but-2-enoate
CID 70558045
(4-methoxyphenyl)methyl 2-[(2R,3R)-2-[2-[(2S)-5,5-dimethyloxolan-2-yl]-2-oxoethyl]sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(tributyl-λ5-phosphanylidene)acetate
CID 18397149
(4-methoxyphenyl)methyl (6R,7R)-3-[2-[4-(chloromethyl)phenyl]ethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 138517603

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (Z)-2-[(2R,3R)-2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-chloro-3-(4-methylphenyl)sulfonyloxybut-2-enoate?
The IUPAC name of (4-methoxyphenyl)methyl (Z)-2-[(2R,3R)-2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-chloro-3-(4-methylphenyl)sulfonyloxybut-2-enoate (CID 10509480) is (4-methoxyphenyl)methyl (Z)-2-[(2R,3R)-2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-chloro-3-(4-methylphenyl)sulfonyloxybut-2-enoate.
What is the SMILES notation for (4-methoxyphenyl)methyl (Z)-2-[(2R,3R)-2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-chloro-3-(4-methylphenyl)sulfonyloxybut-2-enoate?
The canonical SMILES for (4-methoxyphenyl)methyl (Z)-2-[(2R,3R)-2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-chloro-3-(4-methylphenyl)sulfonyloxybut-2-enoate is COc1ccc(COC(=O)/C(=C(\CCl)OS(=O)(=O)c2ccc(C)cc2)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (Z)-2-[(2R,3R)-2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-chloro-3-(4-methylphenyl)sulfonyloxybut-2-enoate?
The InChIKey is IRWCMPOEGIRVEC-GPJNDFSYSA-N. The full InChI is InChI=1S/C36H33ClN2O10S3/c1-24-13-19-28(20-14-24)51(43,44)49-30(22-37)33(36(42)48-23-26-15-17-27(47-2)18-16-26)39-34(41)32(38-31(40)21-25-9-5-3-6-10-25)35(39)50-52(45,46)29-11-7-4-8-12-29/h3-20,32,35H,21-23H2,1-2H3,(H,38,40)/b33-30-/t32-,35-/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (Z)-2-[(2R,3R)-2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-chloro-3-(4-methylphenyl)sulfonyloxybut-2-enoate?
(4-methoxyphenyl)methyl (Z)-2-[(2R,3R)-2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-chloro-3-(4-methylphenyl)sulfonyloxybut-2-enoate has a molecular weight of 785.32 g/mol, XLogP of 4.92, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (Z)-2-[(2R,3R)-2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-chloro-3-(4-methylphenyl)sulfonyloxybut-2-enoate is sourced from PubChem (CID 10509480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).