(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-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

C52H59Cl2F4N9O6S2Si — CID 162039343

About (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-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

(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-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 162039343) has the molecular formula C52H59Cl2F4N9O6S2Si and a molecular weight of 1145.22 g/mol. Its IUPAC name is (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-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: (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-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: 162039343
• Molecular Formula: C52H59Cl2F4N9O6S2Si
• Molecular Weight: 1145.22 g/mol
• Exact Mass: 1143.31
• IUPAC Name: (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-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: CN(C)C(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3ccc(Cl)cn3)cnc1F)N=C(N)S2.COC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3ccc(Cl)cn3)cnc1F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S2
• InChI: InChI=1S/C31H39ClF2N4O5SSi.C21H20ClF2N5OS/c1-29(2,3)43-28(40)38(18-42-11-12-45(6,7)8)27-37-30(4,24-15-31(24,44-27)26(39)41-5)21-13-19(16-36-25(21)34)14-22(33)23-10-9-20(32)17-35-23;1-20(16-8-21(16,18(30)29(2)3)31-19(25)28-20)13-6-11(9-27-17(13)24)7-14(23)15-5-4-12(22)10-26-15/h9-10,13-14,16-17,24H,11-12,15,18H2,1-8H3;4-7,9-10,16H,8H2,1-3H3,(H2,25,28)/b22-14-;14-7-/t24-,30+,31-;16-,20+,21-/m00/s1
• InChIKey: YXBIJEVDUFMSIX-UIUAQMNCSA-N
• XLogP: 11.40
• TPSA: 187.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.22
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-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 (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-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 162039343) is (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-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 (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-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 (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-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 CN(C)C(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3ccc(Cl)cn3)cnc1F)N=C(N)S2.COC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3ccc(Cl)cn3)cnc1F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S2.

What is the InChIKey of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-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 YXBIJEVDUFMSIX-UIUAQMNCSA-N. The full InChI is InChI=1S/C31H39ClF2N4O5SSi.C21H20ClF2N5OS/c1-29(2,3)43-28(40)38(18-42-11-12-45(6,7)8)27-37-30(4,24-15-31(24,44-27)26(39)41-5)21-13-19(16-36-25(21)34)14-22(33)23-10-9-20(32)17-35-23;1-20(16-8-21(16,18(30)29(2)3)31-19(25)28-20)13-6-11(9-27-17(13)24)7-14(23)15-5-4-12(22)10-26-15/h9-10,13-14,16-17,24H,11-12,15,18H2,1-8H3;4-7,9-10,16H,8H2,1-3H3,(H2,25,28)/b22-14-;14-7-/t24-,30+,31-;16-,20+,21-/m00/s1.

What are the key properties of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-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?

(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-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 1145.22 g/mol, XLogP of 11.40, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-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 162039343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).