2-trimethylsilylethyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-(1-methyltetrazol-5-yl)sulfanylbutanoylsulfanyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate

C24H45N5O6S2Si2 — CID 88677293

About 2-trimethylsilylethyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-(1-methyltetrazol-5-yl)sulfanylbutanoylsulfanyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate

2-trimethylsilylethyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-(1-methyltetrazol-5-yl)sulfanylbutanoylsulfanyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate (PubChem CID 88677293) has the molecular formula C24H45N5O6S2Si2 and a molecular weight of 619.96 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-(1-methyltetrazol-5-yl)sulfanylbutanoylsulfanyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-(1-methyltetrazol-5-yl)sulfanylbutanoylsulfanyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate
• PubChem CID: 88677293
• Molecular Formula: C24H45N5O6S2Si2
• Molecular Weight: 619.96 g/mol
• Exact Mass: 619.23
• IUPAC Name: 2-trimethylsilylethyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-(1-methyltetrazol-5-yl)sulfanylbutanoylsulfanyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate
• SMILES: C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N(C(O)C(=O)OCC[Si](C)(C)C)[C@@H]1SC(=O)CCCSc1nnnn1C
• InChI: InChI=1S/C24H45N5O6S2Si2/c1-16(35-39(9,10)24(2,3)4)18-19(31)29(20(32)22(33)34-13-15-38(6,7)8)21(18)37-17(30)12-11-14-36-23-25-26-27-28(23)5/h16,18,20-21,32H,11-15H2,1-10H3/t16-,18+,20?,21-/m1/s1
• InChIKey: BHFCKDSOWPVYQY-SFLOEQQTSA-N
• XLogP: 3.74
• TPSA: 136.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.96
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-(1-methyltetrazol-5-yl)sulfanylbutanoylsulfanyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate?

The IUPAC name of 2-trimethylsilylethyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-(1-methyltetrazol-5-yl)sulfanylbutanoylsulfanyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate (CID 88677293) is 2-trimethylsilylethyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-(1-methyltetrazol-5-yl)sulfanylbutanoylsulfanyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate.

What is the SMILES notation for 2-trimethylsilylethyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-(1-methyltetrazol-5-yl)sulfanylbutanoylsulfanyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate?

The canonical SMILES for 2-trimethylsilylethyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-(1-methyltetrazol-5-yl)sulfanylbutanoylsulfanyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N(C(O)C(=O)OCC[Si](C)(C)C)[C@@H]1SC(=O)CCCSc1nnnn1C.

What is the InChIKey of 2-trimethylsilylethyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-(1-methyltetrazol-5-yl)sulfanylbutanoylsulfanyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate?

The InChIKey is BHFCKDSOWPVYQY-SFLOEQQTSA-N. The full InChI is InChI=1S/C24H45N5O6S2Si2/c1-16(35-39(9,10)24(2,3)4)18-19(31)29(20(32)22(33)34-13-15-38(6,7)8)21(18)37-17(30)12-11-14-36-23-25-26-27-28(23)5/h16,18,20-21,32H,11-15H2,1-10H3/t16-,18+,20?,21-/m1/s1.

What are the key properties of 2-trimethylsilylethyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-(1-methyltetrazol-5-yl)sulfanylbutanoylsulfanyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate?

2-trimethylsilylethyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-(1-methyltetrazol-5-yl)sulfanylbutanoylsulfanyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate has a molecular weight of 619.96 g/mol, XLogP of 3.74, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-(1-methyltetrazol-5-yl)sulfanylbutanoylsulfanyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate is sourced from PubChem (CID 88677293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).