lithium;(1S,5S,6S)-3-amino-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(1-fluoro-2-methylpropan-2-yl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;1-chloro-N,N,2-trimethylprop-1-en-1-amine;5-cyanopyridine-2-carboxylic acid;(1S,5S,6S)-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;1-fluoro-2-methylpropan-2-amine;methyl (1S,5S,6S)-5-(5-amino-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-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;hydroxide;hydrate

C132H172ClF6LiN20O23S4Si3 — CID 158437566

IUPAClithium;(1S,5S,6S)-3-amino-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(1-fluoro-2-methylpropan-2-yl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;1-chloro-N,N,2-trimethylprop-1-en-1-amine;5-cyanopyridine-2-carboxylic acid;(1S,5S,6S)-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;1-fluoro-2-methylpropan-2-amine;methyl (1S,5S,6S)-5-(5-amino-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-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;hydroxide;hydrate
SMILESCC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](C)(c2cc(CC(=O)c3ccc(C#N)cn3)ccc2F)[C@@H]2C[C@]2(C(=O)O)S1.CC(C)(CF)NC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(CC(=O)c3ccc(C#N)cn3)ccc1F)N=C(N)S2.CC(C)(N)CF.CC(C)=C(Cl)N(C)C.COC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(CC(=O)c3ccc(C#N)cn3)ccc1F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S2.COC(=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.N#Cc1ccc(C(=O)O)nc1.O.[Li+].[OH-]
InChIInChI=1S/C33H41FN4O6SSi.C32H39FN4O6SSi.C25H25F2N5O2S.C25H38FN3O5SSi.C7H4N2O2.C6H12ClN.C4H10FN.Li.2H2O/c1-31(2,3)44-30(41)38(20-43-13-14-46(6,7)8)29-37-32(4,27-17-33(27,45-29)28(40)42-5)23-15-21(9-11-24(23)34)16-26(39)25-12-10-22(18-35)19-36-25;1-30(2,3)43-29(41)37(19-42-12-13-45(5,6)7)28-36-31(4,26-16-32(26,44-28)27(39)40)22-14-20(8-10-23(22)33)15-25(38)24-11-9-21(17-34)18-35-24;1-23(2,13-26)31-21(34)25-10-20(25)24(3,32-22(29)35-25)16-8-14(4-6-17(16)27)9-19(33)18-7-5-15(11-28)12-30-18;1-23(2,3)34-22(31)29(15-33-11-12-36(6,7)8)21-28-24(4,17-13-16(27)9-10-18(17)26)19-14-25(19,35-21)20(30)32-5;8-3-5-1-2-6(7(10)11)9-4-5;1-5(2)6(7)8(3)4;1-4(2,6)3-5;;;/h9-12,15,19,27H,13-14,16-17,20H2,1-8H3;8-11,14,18,26H,12-13,15-16,19H2,1-7H3,(H,39,40);4-8,12,20H,9-10,13H2,1-3H3,(H2,29,32)(H,31,34);9-10,13,19H,11-12,14-15,27H2,1-8H3;1-2,4H,(H,10,11);1-4H3;3,6H2,1-2H3;;2*1H2/q;;;;;;;+1;;/p-1/t27-,32+,33-;26-,31+,32-;20-,24+,25-;19-,24+,25-;;;;;;/m0000....../s1
InChIKeyJTKOUGXWXVLBOV-UWSKMKHOSA-M
MW2775.85 g/mol
LogP20.56
Rot. Bonds37

About lithium;(1S,5S,6S)-3-amino-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(1-fluoro-2-methylpropan-2-yl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;1-chloro-N,N,2-trimethylprop-1-en-1-amine;5-cyanopyridine-2-carboxylic acid;(1S,5S,6S)-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;1-fluoro-2-methylpropan-2-amine;methyl (1S,5S,6S)-5-(5-amino-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-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;hydroxide;hydrate

lithium;(1S,5S,6S)-3-amino-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(1-fluoro-2-methylpropan-2-yl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;1-chloro-N,N,2-trimethylprop-1-en-1-amine;5-cyanopyridine-2-carboxylic acid;(1S,5S,6S)-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;1-fluoro-2-methylpropan-2-amine;methyl (1S,5S,6S)-5-(5-amino-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-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;hydroxide;hydrate (PubChem CID 158437566) has the molecular formula C132H172ClF6LiN20O23S4Si3 and a molecular weight of 2775.85 g/mol. Its IUPAC name is lithium;(1S,5S,6S)-3-amino-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(1-fluoro-2-methylpropan-2-yl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;1-chloro-N,N,2-trimethylprop-1-en-1-amine;5-cyanopyridine-2-carboxylic acid;(1S,5S,6S)-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;1-fluoro-2-methylpropan-2-amine;methyl (1S,5S,6S)-5-(5-amino-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-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;(1S,5S,6S)-3-amino-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(1-fluoro-2-methylpropan-2-yl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;1-chloro-N,N,2-trimethylprop-1-en-1-amine;5-cyanopyridine-2-carboxylic acid;(1S,5S,6S)-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;1-fluoro-2-methylpropan-2-amine;methyl (1S,5S,6S)-5-(5-amino-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-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;hydroxide;hydrate
PubChem CID158437566
Molecular FormulaC132H172ClF6LiN20O23S4Si3
Molecular Weight2775.85 g/mol
Exact Mass2773.08
IUPAC Namelithium;(1S,5S,6S)-3-amino-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(1-fluoro-2-methylpropan-2-yl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;1-chloro-N,N,2-trimethylprop-1-en-1-amine;5-cyanopyridine-2-carboxylic acid;(1S,5S,6S)-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;1-fluoro-2-methylpropan-2-amine;methyl (1S,5S,6S)-5-(5-amino-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-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;hydroxide;hydrate
SMILESCC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](C)(c2cc(CC(=O)c3ccc(C#N)cn3)ccc2F)[C@@H]2C[C@]2(C(=O)O)S1.CC(C)(CF)NC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(CC(=O)c3ccc(C#N)cn3)ccc1F)N=C(N)S2.CC(C)(N)CF.CC(C)=C(Cl)N(C)C.COC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(CC(=O)c3ccc(C#N)cn3)ccc1F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S2.COC(=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.N#Cc1ccc(C(=O)O)nc1.O.[Li+].[OH-]
InChIInChI=1S/C33H41FN4O6SSi.C32H39FN4O6SSi.C25H25F2N5O2S.C25H38FN3O5SSi.C7H4N2O2.C6H12ClN.C4H10FN.Li.2H2O/c1-31(2,3)44-30(41)38(20-43-13-14-46(6,7)8)29-37-32(4,27-17-33(27,45-29)28(40)42-5)23-15-21(9-11-24(23)34)16-26(39)25-12-10-22(18-35)19-36-25;1-30(2,3)43-29(41)37(19-42-12-13-45(5,6)7)28-36-31(4,26-16-32(26,44-28)27(39)40)22-14-20(8-10-23(22)33)15-25(38)24-11-9-21(17-34)18-35-24;1-23(2,13-26)31-21(34)25-10-20(25)24(3,32-22(29)35-25)16-8-14(4-6-17(16)27)9-19(33)18-7-5-15(11-28)12-30-18;1-23(2,3)34-22(31)29(15-33-11-12-36(6,7)8)21-28-24(4,17-13-16(27)9-10-18(17)26)19-14-25(19,35-21)20(30)32-5;8-3-5-1-2-6(7(10)11)9-4-5;1-5(2)6(7)8(3)4;1-4(2,6)3-5;;;/h9-12,15,19,27H,13-14,16-17,20H2,1-8H3;8-11,14,18,26H,12-13,15-16,19H2,1-7H3,(H,39,40);4-8,12,20H,9-10,13H2,1-3H3,(H2,29,32)(H,31,34);9-10,13,19H,11-12,14-15,27H2,1-8H3;1-2,4H,(H,10,11);1-4H3;3,6H2,1-2H3;;2*1H2/q;;;;;;;+1;;/p-1/t27-,32+,33-;26-,31+,32-;20-,24+,25-;19-,24+,25-;;;;;;/m0000....../s1
InChIKeyJTKOUGXWXVLBOV-UWSKMKHOSA-M
XLogP20.56
TPSA662.78 Ų
H-Bond Donors6
H-Bond Acceptors40
Rotatable Bonds37
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002775.85
LogP ≤ 520.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1040

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'}

Analyze lithium;(1S,5S,6S)-3-amino-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(1-fluoro-2-methylpropan-2-yl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;1-chloro-N,N,2-trimethylprop-1-en-1-amine;5-cyanopyridine-2-carboxylic acid;(1S,5S,6S)-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;1-fluoro-2-methylpropan-2-amine;methyl (1S,5S,6S)-5-(5-amino-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-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;hydroxide;hydrate with MolForge

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Related Compounds

(1S,5S,6S)-3-amino-N-tert-butyl-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 160803509
(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
methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-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 140892467
(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
methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-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 140892563
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
1-[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]ethanone;tert-butyl N-[(1S,5S,6S)-1-acetyl-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;ethanol
CID 161032477
(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-carboxylic acid
CID 140892565
methyl (1S,5S,6S)-5-(2-fluoro-3-methylphenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
CID 140701847
tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-1-(cyclopropylcarbamoyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
CID 131746149
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;5-bromopyrazine-2-carbonitrile;tert-butyl N-[(1S,5S,6S)-1-(dimethylcarbamoyl)-5-[2-fluoro-5-[(Z)-2-fluoroprop-1-enyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;methane
CID 158941122
tert-butyl N-[(1S,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-1-(methylcarbamoyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
CID 140892483

Frequently Asked Questions

What is the IUPAC name of lithium;(1S,5S,6S)-3-amino-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(1-fluoro-2-methylpropan-2-yl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;1-chloro-N,N,2-trimethylprop-1-en-1-amine;5-cyanopyridine-2-carboxylic acid;(1S,5S,6S)-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;1-fluoro-2-methylpropan-2-amine;methyl (1S,5S,6S)-5-(5-amino-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-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;hydroxide;hydrate?
The IUPAC name of lithium;(1S,5S,6S)-3-amino-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(1-fluoro-2-methylpropan-2-yl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;1-chloro-N,N,2-trimethylprop-1-en-1-amine;5-cyanopyridine-2-carboxylic acid;(1S,5S,6S)-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;1-fluoro-2-methylpropan-2-amine;methyl (1S,5S,6S)-5-(5-amino-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-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;hydroxide;hydrate (CID 158437566) is lithium;(1S,5S,6S)-3-amino-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(1-fluoro-2-methylpropan-2-yl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;1-chloro-N,N,2-trimethylprop-1-en-1-amine;5-cyanopyridine-2-carboxylic acid;(1S,5S,6S)-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;1-fluoro-2-methylpropan-2-amine;methyl (1S,5S,6S)-5-(5-amino-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-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;hydroxide;hydrate.
What is the SMILES notation for lithium;(1S,5S,6S)-3-amino-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(1-fluoro-2-methylpropan-2-yl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;1-chloro-N,N,2-trimethylprop-1-en-1-amine;5-cyanopyridine-2-carboxylic acid;(1S,5S,6S)-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;1-fluoro-2-methylpropan-2-amine;methyl (1S,5S,6S)-5-(5-amino-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-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;hydroxide;hydrate?
The canonical SMILES for lithium;(1S,5S,6S)-3-amino-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(1-fluoro-2-methylpropan-2-yl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;1-chloro-N,N,2-trimethylprop-1-en-1-amine;5-cyanopyridine-2-carboxylic acid;(1S,5S,6S)-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;1-fluoro-2-methylpropan-2-amine;methyl (1S,5S,6S)-5-(5-amino-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-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;hydroxide;hydrate is CC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](C)(c2cc(CC(=O)c3ccc(C#N)cn3)ccc2F)[C@@H]2C[C@]2(C(=O)O)S1.CC(C)(CF)NC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(CC(=O)c3ccc(C#N)cn3)ccc1F)N=C(N)S2.CC(C)(N)CF.CC(C)=C(Cl)N(C)C.COC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(CC(=O)c3ccc(C#N)cn3)ccc1F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S2.COC(=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.N#Cc1ccc(C(=O)O)nc1.O.[Li+].[OH-].
What is the InChIKey of lithium;(1S,5S,6S)-3-amino-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(1-fluoro-2-methylpropan-2-yl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;1-chloro-N,N,2-trimethylprop-1-en-1-amine;5-cyanopyridine-2-carboxylic acid;(1S,5S,6S)-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;1-fluoro-2-methylpropan-2-amine;methyl (1S,5S,6S)-5-(5-amino-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-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;hydroxide;hydrate?
The InChIKey is JTKOUGXWXVLBOV-UWSKMKHOSA-M. The full InChI is InChI=1S/C33H41FN4O6SSi.C32H39FN4O6SSi.C25H25F2N5O2S.C25H38FN3O5SSi.C7H4N2O2.C6H12ClN.C4H10FN.Li.2H2O/c1-31(2,3)44-30(41)38(20-43-13-14-46(6,7)8)29-37-32(4,27-17-33(27,45-29)28(40)42-5)23-15-21(9-11-24(23)34)16-26(39)25-12-10-22(18-35)19-36-25;1-30(2,3)43-29(41)37(19-42-12-13-45(5,6)7)28-36-31(4,26-16-32(26,44-28)27(39)40)22-14-20(8-10-23(22)33)15-25(38)24-11-9-21(17-34)18-35-24;1-23(2,13-26)31-21(34)25-10-20(25)24(3,32-22(29)35-25)16-8-14(4-6-17(16)27)9-19(33)18-7-5-15(11-28)12-30-18;1-23(2,3)34-22(31)29(15-33-11-12-36(6,7)8)21-28-24(4,17-13-16(27)9-10-18(17)26)19-14-25(19,35-21)20(30)32-5;8-3-5-1-2-6(7(10)11)9-4-5;1-5(2)6(7)8(3)4;1-4(2,6)3-5;;;/h9-12,15,19,27H,13-14,16-17,20H2,1-8H3;8-11,14,18,26H,12-13,15-16,19H2,1-7H3,(H,39,40);4-8,12,20H,9-10,13H2,1-3H3,(H2,29,32)(H,31,34);9-10,13,19H,11-12,14-15,27H2,1-8H3;1-2,4H,(H,10,11);1-4H3;3,6H2,1-2H3;;2*1H2/q;;;;;;;+1;;/p-1/t27-,32+,33-;26-,31+,32-;20-,24+,25-;19-,24+,25-;;;;;;/m0000....../s1.
What are the key properties of lithium;(1S,5S,6S)-3-amino-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(1-fluoro-2-methylpropan-2-yl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;1-chloro-N,N,2-trimethylprop-1-en-1-amine;5-cyanopyridine-2-carboxylic acid;(1S,5S,6S)-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;1-fluoro-2-methylpropan-2-amine;methyl (1S,5S,6S)-5-(5-amino-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-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;hydroxide;hydrate?
lithium;(1S,5S,6S)-3-amino-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(1-fluoro-2-methylpropan-2-yl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;1-chloro-N,N,2-trimethylprop-1-en-1-amine;5-cyanopyridine-2-carboxylic acid;(1S,5S,6S)-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;1-fluoro-2-methylpropan-2-amine;methyl (1S,5S,6S)-5-(5-amino-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-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;hydroxide;hydrate has a molecular weight of 2775.85 g/mol, XLogP of 20.56, 37 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(1S,5S,6S)-3-amino-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(1-fluoro-2-methylpropan-2-yl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;1-chloro-N,N,2-trimethylprop-1-en-1-amine;5-cyanopyridine-2-carboxylic acid;(1S,5S,6S)-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;1-fluoro-2-methylpropan-2-amine;methyl (1S,5S,6S)-5-(5-amino-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-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-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;hydroxide;hydrate is sourced from PubChem (CID 158437566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).