(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-carboxylic acid;tert-butyl N-[(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-1-(tert-butylcarbamoyl)-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-(tert-butylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-methylpropan-2-amine

C84H133Br2F3N10O13S3Si3 — CID 162065495

About (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-carboxylic acid;tert-butyl N-[(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-1-(tert-butylcarbamoyl)-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-(tert-butylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-methylpropan-2-amine

(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-carboxylic acid;tert-butyl N-[(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-1-(tert-butylcarbamoyl)-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-(tert-butylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-methylpropan-2-amine (PubChem CID 162065495) has the molecular formula C84H133Br2F3N10O13S3Si3 and a molecular weight of 1888.31 g/mol. Its IUPAC name is (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-carboxylic acid;tert-butyl N-[(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-1-(tert-butylcarbamoyl)-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-(tert-butylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-methylpropan-2-amine.

Molecular Properties

• Compound Name: (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-carboxylic acid;tert-butyl N-[(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-1-(tert-butylcarbamoyl)-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-(tert-butylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-methylpropan-2-amine
• PubChem CID: 162065495
• Molecular Formula: C84H133Br2F3N10O13S3Si3
• Molecular Weight: 1888.31 g/mol
• Exact Mass: 1884.68
• IUPAC Name: (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-carboxylic acid;tert-butyl N-[(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-1-(tert-butylcarbamoyl)-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-(tert-butylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-methylpropan-2-amine
• SMILES: CC(C)(C)N.CC(C)(C)NC(=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.CC(C)(C)NC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(N)ccc1F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S2.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)O)S1
• InChI: InChI=1S/C28H43BrFN3O4SSi.C28H45FN4O4SSi.C24H34BrFN2O5SSi.C4H11N/c1-25(2,3)31-22(34)28-16-21(28)27(7,19-15-18(29)11-12-20(19)30)32-23(38-28)33(24(35)37-26(4,5)6)17-36-13-14-39(8,9)10;1-25(2,3)31-22(34)28-16-21(28)27(7,19-15-18(30)11-12-20(19)29)32-23(38-28)33(24(35)37-26(4,5)6)17-36-13-14-39(8,9)10;1-22(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;1-4(2,3)5/h11-12,15,21H,13-14,16-17H2,1-10H3,(H,31,34);11-12,15,21H,13-14,16-17,30H2,1-10H3,(H,31,34);8-9,12,18H,10-11,13-14H2,1-7H3,(H,29,30);5H2,1-3H3/t2*21-,27+,28-;18-,23+,24-;/m000./s1
• InChIKey: ZAKCVHYPVKBEIF-HHTBQCPRSA-N
• XLogP: 20.12
• TPSA: 300.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1888.31
LogP ≤ 5	20.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of (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-carboxylic acid;tert-butyl N-[(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-1-(tert-butylcarbamoyl)-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-(tert-butylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-methylpropan-2-amine?

The IUPAC name of (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-carboxylic acid;tert-butyl N-[(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-1-(tert-butylcarbamoyl)-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-(tert-butylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-methylpropan-2-amine (CID 162065495) is (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-carboxylic acid;tert-butyl N-[(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-1-(tert-butylcarbamoyl)-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-(tert-butylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-methylpropan-2-amine.

What is the SMILES notation for (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-carboxylic acid;tert-butyl N-[(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-1-(tert-butylcarbamoyl)-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-(tert-butylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-methylpropan-2-amine?

The canonical SMILES for (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-carboxylic acid;tert-butyl N-[(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-1-(tert-butylcarbamoyl)-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-(tert-butylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-methylpropan-2-amine is CC(C)(C)N.CC(C)(C)NC(=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.CC(C)(C)NC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(N)ccc1F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S2.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)O)S1.

What is the InChIKey of (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-carboxylic acid;tert-butyl N-[(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-1-(tert-butylcarbamoyl)-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-(tert-butylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-methylpropan-2-amine?

The InChIKey is ZAKCVHYPVKBEIF-HHTBQCPRSA-N. The full InChI is InChI=1S/C28H43BrFN3O4SSi.C28H45FN4O4SSi.C24H34BrFN2O5SSi.C4H11N/c1-25(2,3)31-22(34)28-16-21(28)27(7,19-15-18(29)11-12-20(19)30)32-23(38-28)33(24(35)37-26(4,5)6)17-36-13-14-39(8,9)10;1-25(2,3)31-22(34)28-16-21(28)27(7,19-15-18(30)11-12-20(19)29)32-23(38-28)33(24(35)37-26(4,5)6)17-36-13-14-39(8,9)10;1-22(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;1-4(2,3)5/h11-12,15,21H,13-14,16-17H2,1-10H3,(H,31,34);11-12,15,21H,13-14,16-17,30H2,1-10H3,(H,31,34);8-9,12,18H,10-11,13-14H2,1-7H3,(H,29,30);5H2,1-3H3/t2*21-,27+,28-;18-,23+,24-;/m000./s1.

What are the key properties of (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-carboxylic acid;tert-butyl N-[(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-1-(tert-butylcarbamoyl)-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-(tert-butylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-methylpropan-2-amine?

(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-carboxylic acid;tert-butyl N-[(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-1-(tert-butylcarbamoyl)-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-(tert-butylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-methylpropan-2-amine has a molecular weight of 1888.31 g/mol, XLogP of 20.12, 21 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (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-carboxylic acid;tert-butyl N-[(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-1-(tert-butylcarbamoyl)-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-(tert-butylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-methylpropan-2-amine is sourced from PubChem (CID 162065495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).