tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[5-[(Z)-2-(5-ethoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate

C33H46F2N6O5SSi — CID 158242045

About tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[5-[(Z)-2-(5-ethoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate

tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[5-[(Z)-2-(5-ethoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate (PubChem CID 158242045) has the molecular formula C33H46F2N6O5SSi and a molecular weight of 704.92 g/mol. Its IUPAC name is tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[5-[(Z)-2-(5-ethoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[5-[(Z)-2-(5-ethoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
• PubChem CID: 158242045
• Molecular Formula: C33H46F2N6O5SSi
• Molecular Weight: 704.92 g/mol
• Exact Mass: 704.30
• IUPAC Name: tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[5-[(Z)-2-(5-ethoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
• SMILES: CCOc1cnc(/C(F)=C/c2cnc(F)c([C@@]3(C)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S[C@@]4(C(=O)N(C)C)C[C@H]43)c2)cn1
• InChI: InChI=1S/C33H46F2N6O5SSi/c1-11-45-26-19-36-24(18-37-26)23(34)15-21-14-22(27(35)38-17-21)32(5)25-16-33(25,28(42)40(6)7)47-29(39-32)41(30(43)46-31(2,3)4)20-44-12-13-48(8,9)10/h14-15,17-19,25H,11-13,16,20H2,1-10H3/b23-15-/t25-,32+,33-/m0/s1
• InChIKey: AUAKXUHKCPHTHM-VUJFNYRGSA-N
• XLogP: 6.59
• TPSA: 119.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.92
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[5-[(Z)-2-(5-ethoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?

The IUPAC name of tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[5-[(Z)-2-(5-ethoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate (CID 158242045) is tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[5-[(Z)-2-(5-ethoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate.

What is the SMILES notation for tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[5-[(Z)-2-(5-ethoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?

The canonical SMILES for tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[5-[(Z)-2-(5-ethoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate is CCOc1cnc(/C(F)=C/c2cnc(F)c([C@@]3(C)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S[C@@]4(C(=O)N(C)C)C[C@H]43)c2)cn1.

What is the InChIKey of tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[5-[(Z)-2-(5-ethoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?

The InChIKey is AUAKXUHKCPHTHM-VUJFNYRGSA-N. The full InChI is InChI=1S/C33H46F2N6O5SSi/c1-11-45-26-19-36-24(18-37-26)23(34)15-21-14-22(27(35)38-17-21)32(5)25-16-33(25,28(42)40(6)7)47-29(39-32)41(30(43)46-31(2,3)4)20-44-12-13-48(8,9)10/h14-15,17-19,25H,11-13,16,20H2,1-10H3/b23-15-/t25-,32+,33-/m0/s1.

What are the key properties of tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[5-[(Z)-2-(5-ethoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?

tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[5-[(Z)-2-(5-ethoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate has a molecular weight of 704.92 g/mol, XLogP of 6.59, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[5-[(Z)-2-(5-ethoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate is sourced from PubChem (CID 158242045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).