(1S,5S)-5-(5-bromo-2-fluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid

C24H34BrFN2O5SSi — CID 131746150

IUPAC(1S,5S)-5-(5-bromo-2-fluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](C)(c2cc(Br)ccc2F)C2C[C@]2(C(=O)O)S1
InChIInChI=1S/C24H34BrFN2O5SSi/c1-22(2,3)33-21(31)28(14-32-10-11-35(5,6)7)20-27-23(4,16-12-15(25)8-9-17(16)26)18-13-24(18,34-20)19(29)30/h8-9,12,18H,10-11,13-14H2,1-7H3,(H,29,30)/t18?,23-,24+/m1/s1
InChIKeySGTRRGISLRIFAI-CLNKXKAZSA-N
MW589.60 g/mol
LogP6.30
Rot. Bonds7

About (1S,5S)-5-(5-bromo-2-fluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid

(1S,5S)-5-(5-bromo-2-fluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid (PubChem CID 131746150) has the molecular formula C24H34BrFN2O5SSi and a molecular weight of 589.60 g/mol. Its IUPAC name is (1S,5S)-5-(5-bromo-2-fluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,5S)-5-(5-bromo-2-fluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
PubChem CID131746150
Molecular FormulaC24H34BrFN2O5SSi
Molecular Weight589.60 g/mol
Exact Mass588.11
IUPAC Name(1S,5S)-5-(5-bromo-2-fluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](C)(c2cc(Br)ccc2F)C2C[C@]2(C(=O)O)S1
InChIInChI=1S/C24H34BrFN2O5SSi/c1-22(2,3)33-21(31)28(14-32-10-11-35(5,6)7)20-27-23(4,16-12-15(25)8-9-17(16)26)18-13-24(18,34-20)19(29)30/h8-9,12,18H,10-11,13-14H2,1-7H3,(H,29,30)/t18?,23-,24+/m1/s1
InChIKeySGTRRGISLRIFAI-CLNKXKAZSA-N
XLogP6.30
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.60
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-5-(5-bromo-2-fluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid?
The IUPAC name of (1S,5S)-5-(5-bromo-2-fluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid (CID 131746150) is (1S,5S)-5-(5-bromo-2-fluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,5S)-5-(5-bromo-2-fluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,5S)-5-(5-bromo-2-fluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid is CC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](C)(c2cc(Br)ccc2F)C2C[C@]2(C(=O)O)S1.
What is the InChIKey of (1S,5S)-5-(5-bromo-2-fluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid?
The InChIKey is SGTRRGISLRIFAI-CLNKXKAZSA-N. The full InChI is InChI=1S/C24H34BrFN2O5SSi/c1-22(2,3)33-21(31)28(14-32-10-11-35(5,6)7)20-27-23(4,16-12-15(25)8-9-17(16)26)18-13-24(18,34-20)19(29)30/h8-9,12,18H,10-11,13-14H2,1-7H3,(H,29,30)/t18?,23-,24+/m1/s1.
What are the key properties of (1S,5S)-5-(5-bromo-2-fluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid?
(1S,5S)-5-(5-bromo-2-fluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid has a molecular weight of 589.60 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-5-(5-bromo-2-fluorophenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid is sourced from PubChem (CID 131746150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).