(4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-cyanoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C26H46N2O5SSi2 — CID 67943169

About (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-cyanoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-cyanoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67943169) has the molecular formula C26H46N2O5SSi2 and a molecular weight of 554.90 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-cyanoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-cyanoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 67943169
• Molecular Formula: C26H46N2O5SSi2
• Molecular Weight: 554.90 g/mol
• Exact Mass: 554.27
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-cyanoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(SCCC#N)[C@H](CCO[Si](C)(C)C(C)(C)C)[C@H]12
• InChI: InChI=1S/C26H46N2O5SSi2/c1-17(33-36(10,11)26(5,6)7)19-20-18(13-15-32-35(8,9)25(2,3)4)22(34-16-12-14-27)21(24(30)31)28(20)23(19)29/h17-20H,12-13,15-16H2,1-11H3,(H,30,31)/t17-,18-,19-,20-/m1/s1
• InChIKey: LVRYAZKUMUIFGD-UAFMIMERSA-N
• XLogP: 6.21
• TPSA: 99.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.90
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-cyanoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-cyanoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67943169) is (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-cyanoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-cyanoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-cyanoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(SCCC#N)[C@H](CCO[Si](C)(C)C(C)(C)C)[C@H]12.

What is the InChIKey of (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-cyanoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is LVRYAZKUMUIFGD-UAFMIMERSA-N. The full InChI is InChI=1S/C26H46N2O5SSi2/c1-17(33-36(10,11)26(5,6)7)19-20-18(13-15-32-35(8,9)25(2,3)4)22(34-16-12-14-27)21(24(30)31)28(20)23(19)29/h17-20H,12-13,15-16H2,1-11H3,(H,30,31)/t17-,18-,19-,20-/m1/s1.

What are the key properties of (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-cyanoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-cyanoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 554.90 g/mol, XLogP of 6.21, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-cyanoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67943169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).