tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-1-(cyclopropylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate

C27H39BrFN3O4SSi — CID 131746149

About tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-1-(cyclopropylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate

tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-1-(cyclopropylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate (PubChem CID 131746149) has the molecular formula C27H39BrFN3O4SSi and a molecular weight of 628.68 g/mol. Its IUPAC name is tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-1-(cyclopropylcarbamoyl)-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)-5-(5-bromo-2-fluorophenyl)-1-(cyclopropylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
• PubChem CID: 131746149
• Molecular Formula: C27H39BrFN3O4SSi
• Molecular Weight: 628.68 g/mol
• Exact Mass: 627.16
• IUPAC Name: tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-1-(cyclopropylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
• SMILES: CC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](C)(c2cc(Br)ccc2F)[C@@H]2C[C@]2(C(=O)NC2CC2)S1
• InChI: InChI=1S/C27H39BrFN3O4SSi/c1-25(2,3)36-24(34)32(16-35-12-13-38(5,6)7)23-31-26(4,19-14-17(28)8-11-20(19)29)21-15-27(21,37-23)22(33)30-18-9-10-18/h8,11,14,18,21H,9-10,12-13,15-16H2,1-7H3,(H,30,33)/t21-,26+,27-/m0/s1
• InChIKey: FSZRSCRUZTWUCJ-KWTBFXGESA-N
• XLogP: 6.49
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.68
LogP ≤ 5	6.49
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'}, {'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)-5-(5-bromo-2-fluorophenyl)-1-(cyclopropylcarbamoyl)-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)-5-(5-bromo-2-fluorophenyl)-1-(cyclopropylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate (CID 131746149) is tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-1-(cyclopropylcarbamoyl)-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)-5-(5-bromo-2-fluorophenyl)-1-(cyclopropylcarbamoyl)-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)-5-(5-bromo-2-fluorophenyl)-1-(cyclopropylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate is CC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](C)(c2cc(Br)ccc2F)[C@@H]2C[C@]2(C(=O)NC2CC2)S1.

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

The InChIKey is FSZRSCRUZTWUCJ-KWTBFXGESA-N. The full InChI is InChI=1S/C27H39BrFN3O4SSi/c1-25(2,3)36-24(34)32(16-35-12-13-38(5,6)7)23-31-26(4,19-14-17(28)8-11-20(19)29)21-15-27(21,37-23)22(33)30-18-9-10-18/h8,11,14,18,21H,9-10,12-13,15-16H2,1-7H3,(H,30,33)/t21-,26+,27-/m0/s1.

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

tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-1-(cyclopropylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate has a molecular weight of 628.68 g/mol, XLogP of 6.49, 8 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-bromo-2-fluorophenyl)-1-(cyclopropylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate is sourced from PubChem (CID 131746149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).