methyl (1S,5S,6S)-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-carboxylate

C25H36BrFN2O5SSi — CID 131746141

IUPACmethyl (1S,5S,6S)-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-carboxylate
SMILESCOC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(Br)ccc1F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S2
InChIInChI=1S/C25H36BrFN2O5SSi/c1-23(2,3)34-22(31)29(15-33-11-12-36(6,7)8)21-28-24(4,17-13-16(26)9-10-18(17)27)19-14-25(19,35-21)20(30)32-5/h9-10,13,19H,11-12,14-15H2,1-8H3/t19-,24+,25-/m0/s1
InChIKeyXONSMXXODBUXTD-OWAUWMPXSA-N
MW603.63 g/mol
LogP6.39
Rot. Bonds7

About methyl (1S,5S,6S)-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-carboxylate

methyl (1S,5S,6S)-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-carboxylate (PubChem CID 131746141) has the molecular formula C25H36BrFN2O5SSi and a molecular weight of 603.63 g/mol. Its IUPAC name is methyl (1S,5S,6S)-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-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,6S)-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-carboxylate
PubChem CID131746141
Molecular FormulaC25H36BrFN2O5SSi
Molecular Weight603.63 g/mol
Exact Mass602.13
IUPAC Namemethyl (1S,5S,6S)-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-carboxylate
SMILESCOC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(Br)ccc1F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S2
InChIInChI=1S/C25H36BrFN2O5SSi/c1-23(2,3)34-22(31)29(15-33-11-12-36(6,7)8)21-28-24(4,17-13-16(26)9-10-18(17)27)19-14-25(19,35-21)20(30)32-5/h9-10,13,19H,11-12,14-15H2,1-8H3/t19-,24+,25-/m0/s1
InChIKeyXONSMXXODBUXTD-OWAUWMPXSA-N
XLogP6.39
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.63
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze methyl (1S,5S,6S)-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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,6S)-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-carboxylate?
The IUPAC name of methyl (1S,5S,6S)-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-carboxylate (CID 131746141) is methyl (1S,5S,6S)-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-carboxylate.
What is the SMILES notation for methyl (1S,5S,6S)-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-carboxylate?
The canonical SMILES for methyl (1S,5S,6S)-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-carboxylate is COC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(Br)ccc1F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S2.
What is the InChIKey of methyl (1S,5S,6S)-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-carboxylate?
The InChIKey is XONSMXXODBUXTD-OWAUWMPXSA-N. The full InChI is InChI=1S/C25H36BrFN2O5SSi/c1-23(2,3)34-22(31)29(15-33-11-12-36(6,7)8)21-28-24(4,17-13-16(26)9-10-18(17)27)19-14-25(19,35-21)20(30)32-5/h9-10,13,19H,11-12,14-15H2,1-8H3/t19-,24+,25-/m0/s1.
What are the key properties of methyl (1S,5S,6S)-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-carboxylate?
methyl (1S,5S,6S)-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-carboxylate has a molecular weight of 603.63 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,6S)-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-carboxylate is sourced from PubChem (CID 131746141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).