trimethylsilyl 2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate

C26H35N3O6SSi — CID 54423290

IUPACtrimethylsilyl 2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
SMILESCC(C)=C(C(=O)O[Si](C)(C)C)N1C(=O)C(NC(=O)Cc2ccccc2)C1SN1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C26H35N3O6SSi/c1-16(2)22(25(34)35-37(5,6)7)28-23(33)21(27-18(30)13-17-11-9-8-10-12-17)24(28)36-29-19(31)14-26(3,4)15-20(29)32/h8-12,21,24H,13-15H2,1-7H3,(H,27,30)
InChIKeyWCHQGQIXQRBLOS-UHFFFAOYSA-N
MW545.73 g/mol
LogP3.38
Rot. Bonds8

About trimethylsilyl 2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate

trimethylsilyl 2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 54423290) has the molecular formula C26H35N3O6SSi and a molecular weight of 545.73 g/mol. Its IUPAC name is trimethylsilyl 2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Nametrimethylsilyl 2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
PubChem CID54423290
Molecular FormulaC26H35N3O6SSi
Molecular Weight545.73 g/mol
Exact Mass545.20
IUPAC Nametrimethylsilyl 2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
SMILESCC(C)=C(C(=O)O[Si](C)(C)C)N1C(=O)C(NC(=O)Cc2ccccc2)C1SN1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C26H35N3O6SSi/c1-16(2)22(25(34)35-37(5,6)7)28-23(33)21(27-18(30)13-17-11-9-8-10-12-17)24(28)36-29-19(31)14-26(3,4)15-20(29)32/h8-12,21,24H,13-15H2,1-7H3,(H,27,30)
InChIKeyWCHQGQIXQRBLOS-UHFFFAOYSA-N
XLogP3.38
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.73
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze trimethylsilyl 2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate with MolForge

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Related Compounds

methyl 2-[3-acetamido-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 21161734
benzhydryl 3-methyl-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]but-2-enoate
CID 12907505
benzhydryl 3-methyl-2-[(3R,4S)-2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]but-2-enoate
CID 88677106
N-[1-(2-methyl-4-oxo-1-trimethylsilyloxybut-2-enyl)-2-oxo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)sulfanylazetidin-3-yl]-2-phenylacetamide
CID 173438365
benzhydryl 2-[2-(3-bromoprop-2-ynoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
CID 12907519
benzhydryl 2-[(2S,3R)-2-(2,2-diethoxypropoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
CID 70564497
(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
4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoic acid
CID 131710652
trimethylsilyl (6S)-3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22809790
trimethylsilyl (6S,7R)-3-chloro-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22805891
methyl (E)-3-hydroxy-2-[(2R,3R)-2-methylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
CID 54679882
methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl 2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of trimethylsilyl 2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate (CID 54423290) is trimethylsilyl 2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for trimethylsilyl 2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for trimethylsilyl 2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate is CC(C)=C(C(=O)O[Si](C)(C)C)N1C(=O)C(NC(=O)Cc2ccccc2)C1SN1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of trimethylsilyl 2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is WCHQGQIXQRBLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O6SSi/c1-16(2)22(25(34)35-37(5,6)7)28-23(33)21(27-18(30)13-17-11-9-8-10-12-17)24(28)36-29-19(31)14-26(3,4)15-20(29)32/h8-12,21,24H,13-15H2,1-7H3,(H,27,30).
What are the key properties of trimethylsilyl 2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate?
trimethylsilyl 2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 545.73 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 54423290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).