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

C37H47NO5SSi2 — CID 70393621

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

(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70393621) has the molecular formula C37H47NO5SSi2 and a molecular weight of 674.02 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 70393621
• Molecular Formula: C37H47NO5SSi2
• Molecular Weight: 674.02 g/mol
• Exact Mass: 673.27
• IUPAC Name: (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]-7-oxo-4-thia-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(c3ccccc3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)S[C@H]12
• InChI: InChI=1S/C37H47NO5SSi2/c1-25(43-45(8,9)36(2,3)4)30-33(39)38-31(35(40)41)32(44-34(30)38)29-23-17-16-18-26(29)24-42-46(37(5,6)7,27-19-12-10-13-20-27)28-21-14-11-15-22-28/h10-23,25,30,34H,24H2,1-9H3,(H,40,41)/t25-,30+,34-/m1/s1
• InChIKey: JNDFKZYCHZUHBT-LWEXJPRVSA-N
• XLogP: 7.46
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.02
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70393621) is (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]-7-oxo-4-thia-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(c3ccccc3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)S[C@H]12.

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

The InChIKey is JNDFKZYCHZUHBT-LWEXJPRVSA-N. The full InChI is InChI=1S/C37H47NO5SSi2/c1-25(43-45(8,9)36(2,3)4)30-33(39)38-31(35(40)41)32(44-34(30)38)29-23-17-16-18-26(29)24-42-46(37(5,6)7,27-19-12-10-13-20-27)28-21-14-11-15-22-28/h10-23,25,30,34H,24H2,1-9H3,(H,40,41)/t25-,30+,34-/m1/s1.

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

(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 674.02 g/mol, XLogP of 7.46, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70393621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).