tert-butyl N-[(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-prop-1-ynyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate

C26H37F2N3O3SSi — CID 140701896

About tert-butyl N-[(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-prop-1-ynyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate

tert-butyl N-[(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-prop-1-ynyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate (PubChem CID 140701896) has the molecular formula C26H37F2N3O3SSi and a molecular weight of 537.75 g/mol. Its IUPAC name is tert-butyl N-[(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-prop-1-ynyl-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)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-prop-1-ynyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
• PubChem CID: 140701896
• Molecular Formula: C26H37F2N3O3SSi
• Molecular Weight: 537.75 g/mol
• Exact Mass: 537.23
• IUPAC Name: tert-butyl N-[(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-prop-1-ynyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
• SMILES: CC#C[C@]12C[C@H]1[C@@](CF)(c1cc(N)ccc1F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S2
• InChI: InChI=1S/C26H37F2N3O3SSi/c1-8-11-25-15-21(25)26(16-27,19-14-18(29)9-10-20(19)28)30-22(35-25)31(23(32)34-24(2,3)4)17-33-12-13-36(5,6)7/h9-10,14,21H,12-13,15-17,29H2,1-7H3/t21-,25+,26-/m1/s1
• InChIKey: HKIJLUOWRCTLNL-QGUKFAFCSA-N
• XLogP: 6.01
• TPSA: 77.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.75
LogP ≤ 5	6.01
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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-prop-1-ynyl-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)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-prop-1-ynyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate (CID 140701896) is tert-butyl N-[(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-prop-1-ynyl-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)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-prop-1-ynyl-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)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-prop-1-ynyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate is CC#C[C@]12C[C@H]1[C@@](CF)(c1cc(N)ccc1F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S2.

What is the InChIKey of tert-butyl N-[(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-prop-1-ynyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?

The InChIKey is HKIJLUOWRCTLNL-QGUKFAFCSA-N. The full InChI is InChI=1S/C26H37F2N3O3SSi/c1-8-11-25-15-21(25)26(16-27,19-14-18(29)9-10-20(19)28)30-22(35-25)31(23(32)34-24(2,3)4)17-33-12-13-36(5,6)7/h9-10,14,21H,12-13,15-17,29H2,1-7H3/t21-,25+,26-/m1/s1.

What are the key properties of tert-butyl N-[(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-prop-1-ynyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?

tert-butyl N-[(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-prop-1-ynyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate has a molecular weight of 537.75 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-prop-1-ynyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate is sourced from PubChem (CID 140701896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).