methyl (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate;4-methylbenzenesulfonic acid;methyl (1S,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate

C60H64F4N10O10S3Si — CID 160729277

About methyl (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate;4-methylbenzenesulfonic acid;methyl (1S,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-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)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate;4-methylbenzenesulfonic acid;methyl (1S,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-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 160729277) has the molecular formula C60H64F4N10O10S3Si and a molecular weight of 1285.51 g/mol. Its IUPAC name is methyl (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate;4-methylbenzenesulfonic acid;methyl (1S,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-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 Name: methyl (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate;4-methylbenzenesulfonic acid;methyl (1S,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-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: 160729277
• Molecular Formula: C60H64F4N10O10S3Si
• Molecular Weight: 1285.51 g/mol
• Exact Mass: 1284.37
• IUPAC Name: methyl (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate;4-methylbenzenesulfonic acid;methyl (1S,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)O)cc1.[C-]#[N+]c1ccc(/C(F)=C/c2cnc(F)c([C@@]3(C)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S[C@@]4(C(=O)OC)C[C@H]43)c2)nc1.[C-]#[N+]c1ccc(/C(F)=C/c2cnc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)OC)C[C@H]43)c2)nc1
• InChI: InChI=1S/C32H39F2N5O5SSi.C21H17F2N5O2S.C7H8O3S/c1-30(2,3)44-29(41)39(19-43-12-13-46(7,8)9)28-38-31(4,25-16-32(25,45-28)27(40)42-6)22-14-20(17-37-26(22)34)15-23(33)24-11-10-21(35-5)18-36-24;1-20(16-8-21(16,18(29)30-3)31-19(24)28-20)13-6-11(9-27-17(13)23)7-14(22)15-5-4-12(25-2)10-26-15;1-6-2-4-7(5-3-6)11(8,9)10/h10-11,14-15,17-18,25H,12-13,16,19H2,1-4,6-9H3;4-7,9-10,16H,8H2,1,3H3,(H2,24,28);2-5H,1H3,(H,8,9,10)/b23-15-;14-7-;/t25-,31+,32-;16-,20+,21-;/m00./s1
• InChIKey: LIVACSIRZQEWOG-DQMXCXLDSA-N
• XLogP: 12.52
• TPSA: 256.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.51
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate;4-methylbenzenesulfonic acid;methyl (1S,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-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)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate;4-methylbenzenesulfonic acid;methyl (1S,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate (CID 160729277) is methyl (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate;4-methylbenzenesulfonic acid;methyl (1S,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-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)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate;4-methylbenzenesulfonic acid;methyl (1S,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-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)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate;4-methylbenzenesulfonic acid;methyl (1S,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate is Cc1ccc(S(=O)(=O)O)cc1.[C-]#[N+]c1ccc(/C(F)=C/c2cnc(F)c([C@@]3(C)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S[C@@]4(C(=O)OC)C[C@H]43)c2)nc1.[C-]#[N+]c1ccc(/C(F)=C/c2cnc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)OC)C[C@H]43)c2)nc1.

What is the InChIKey of methyl (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate;4-methylbenzenesulfonic acid;methyl (1S,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-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 LIVACSIRZQEWOG-DQMXCXLDSA-N. The full InChI is InChI=1S/C32H39F2N5O5SSi.C21H17F2N5O2S.C7H8O3S/c1-30(2,3)44-29(41)39(19-43-12-13-46(7,8)9)28-38-31(4,25-16-32(25,45-28)27(40)42-6)22-14-20(17-37-26(22)34)15-23(33)24-11-10-21(35-5)18-36-24;1-20(16-8-21(16,18(29)30-3)31-19(24)28-20)13-6-11(9-27-17(13)23)7-14(22)15-5-4-12(25-2)10-26-15;1-6-2-4-7(5-3-6)11(8,9)10/h10-11,14-15,17-18,25H,12-13,16,19H2,1-4,6-9H3;4-7,9-10,16H,8H2,1,3H3,(H2,24,28);2-5H,1H3,(H,8,9,10)/b23-15-;14-7-;/t25-,31+,32-;16-,20+,21-;/m00./s1.

What are the key properties of methyl (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate;4-methylbenzenesulfonic acid;methyl (1S,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-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)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate;4-methylbenzenesulfonic acid;methyl (1S,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-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 1285.51 g/mol, XLogP of 12.52, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate;4-methylbenzenesulfonic acid;methyl (1S,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]-3-pyridinyl]-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 160729277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).