benzhydryl 2-[2-(1,3-benzoxazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate

C35H29N3O7S2 — CID 173435680

IUPACbenzhydryl 2-[2-(1,3-benzoxazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate
SMILESCC(O)=C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C(NC(=O)COc2ccccc2)C1SSc1nc2ccccc2o1
InChIInChI=1S/C35H29N3O7S2/c1-22(39)30(34(42)45-31(23-13-5-2-6-14-23)24-15-7-3-8-16-24)38-32(41)29(37-28(40)21-43-25-17-9-4-10-18-25)33(38)46-47-35-36-26-19-11-12-20-27(26)44-35/h2-20,29,31,33,39H,21H2,1H3,(H,37,40)
InChIKeyWVMYCJFNMCSSIM-UHFFFAOYSA-N
MW667.77 g/mol
LogP6.42
Rot. Bonds12

About benzhydryl 2-[2-(1,3-benzoxazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate

benzhydryl 2-[2-(1,3-benzoxazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate (PubChem CID 173435680) has the molecular formula C35H29N3O7S2 and a molecular weight of 667.77 g/mol. Its IUPAC name is benzhydryl 2-[2-(1,3-benzoxazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namebenzhydryl 2-[2-(1,3-benzoxazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate
PubChem CID173435680
Molecular FormulaC35H29N3O7S2
Molecular Weight667.77 g/mol
Exact Mass667.14
IUPAC Namebenzhydryl 2-[2-(1,3-benzoxazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate
SMILESCC(O)=C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C(NC(=O)COc2ccccc2)C1SSc1nc2ccccc2o1
InChIInChI=1S/C35H29N3O7S2/c1-22(39)30(34(42)45-31(23-13-5-2-6-14-23)24-15-7-3-8-16-24)38-32(41)29(37-28(40)21-43-25-17-9-4-10-18-25)33(38)46-47-35-36-26-19-11-12-20-27(26)44-35/h2-20,29,31,33,39H,21H2,1H3,(H,37,40)
InChIKeyWVMYCJFNMCSSIM-UHFFFAOYSA-N
XLogP6.42
TPSA131.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.77
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl (E)-2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate
CID 54717799
methyl (E)-3-hydroxy-2-[(2R,3R)-2-methylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
CID 54679882
2,2,2-trichloroethyl 2-[2-(acetyldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate
CID 88808443
benzhydryl (E)-3-methoxy-2-[2-(2-methoxyphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
CID 70559729
(4-nitrophenyl)methyl (E)-2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-(trifluoromethylsulfonyloxy)but-2-enoate
CID 11018195
(4-nitrophenyl)methyl (Z)-3-hydroxy-2-[2-(methoxymethylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
CID 70547191
methyl 3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-(quinolin-2-yldisulfanyl)azetidin-1-yl]but-3-enoate
CID 23049534
2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3,3-dimethoxybutanoic acid
CID 88716645
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(4-chlorophenoxy)acetohydrazide
CID 4811629
benzyl 3-(acetyloxymethyl)-2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-3-enoate
CID 21398298
benzyl 3-methoxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
CID 54185115
methyl 2-[(2R,3R)-2-acetylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-chloroacetate
CID 88750825

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-[2-(1,3-benzoxazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate?
The IUPAC name of benzhydryl 2-[2-(1,3-benzoxazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate (CID 173435680) is benzhydryl 2-[2-(1,3-benzoxazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate.
What is the SMILES notation for benzhydryl 2-[2-(1,3-benzoxazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate?
The canonical SMILES for benzhydryl 2-[2-(1,3-benzoxazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate is CC(O)=C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C(NC(=O)COc2ccccc2)C1SSc1nc2ccccc2o1.
What is the InChIKey of benzhydryl 2-[2-(1,3-benzoxazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate?
The InChIKey is WVMYCJFNMCSSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N3O7S2/c1-22(39)30(34(42)45-31(23-13-5-2-6-14-23)24-15-7-3-8-16-24)38-32(41)29(37-28(40)21-43-25-17-9-4-10-18-25)33(38)46-47-35-36-26-19-11-12-20-27(26)44-35/h2-20,29,31,33,39H,21H2,1H3,(H,37,40).
What are the key properties of benzhydryl 2-[2-(1,3-benzoxazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate?
benzhydryl 2-[2-(1,3-benzoxazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate has a molecular weight of 667.77 g/mol, XLogP of 6.42, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-[2-(1,3-benzoxazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 173435680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).