sodium;tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-(2H-triazol-4-ylsulfanyl)propyl]carbamate;N-[[(5S)-3-[4-[4-(chloromethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;N-[[(5S)-3-[3-fluoro-4-[4-[[2-(2H-triazol-4-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;2H-triazole-4-thiolate;dihydrochloride

C90H114BrCl3F3N22NaO15S4 — CID 158626165

About sodium;tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-(2H-triazol-4-ylsulfanyl)propyl]carbamate;N-[[(5S)-3-[4-[4-(chloromethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;N-[[(5S)-3-[3-fluoro-4-[4-[[2-(2H-triazol-4-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;2H-triazole-4-thiolate;dihydrochloride

sodium;tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-(2H-triazol-4-ylsulfanyl)propyl]carbamate;N-[[(5S)-3-[4-[4-(chloromethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;N-[[(5S)-3-[3-fluoro-4-[4-[[2-(2H-triazol-4-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;2H-triazole-4-thiolate;dihydrochloride (PubChem CID 158626165) has the molecular formula C90H114BrCl3F3N22NaO15S4 and a molecular weight of 2138.56 g/mol. Its IUPAC name is sodium;tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-(2H-triazol-4-ylsulfanyl)propyl]carbamate;N-[[(5S)-3-[4-[4-(chloromethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;N-[[(5S)-3-[3-fluoro-4-[4-[[2-(2H-triazol-4-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;2H-triazole-4-thiolate;dihydrochloride.

Molecular Properties

• Compound Name: sodium;tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-(2H-triazol-4-ylsulfanyl)propyl]carbamate;N-[[(5S)-3-[4-[4-(chloromethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;N-[[(5S)-3-[3-fluoro-4-[4-[[2-(2H-triazol-4-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;2H-triazole-4-thiolate;dihydrochloride
• PubChem CID: 158626165
• Molecular Formula: C90H114BrCl3F3N22NaO15S4
• Molecular Weight: 2138.56 g/mol
• Exact Mass: 2134.58
• IUPAC Name: sodium;tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-(2H-triazol-4-ylsulfanyl)propyl]carbamate;N-[[(5S)-3-[4-[4-(chloromethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;N-[[(5S)-3-[3-fluoro-4-[4-[[2-(2H-triazol-4-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;2H-triazole-4-thiolate;dihydrochloride
• SMILES: CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CCl)cc3)c(F)c2)C(=O)O1.CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CN(CCSc4cn[nH]n4)C(=O)OC(C)(C)C)cc3)c(F)c2)C(=O)O1.CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCCSc4cn[nH]n4)cc3)c(F)c2)C(=O)O1.CC(C)(C)OC(=O)NCCCBr.CC(C)(C)OC(=O)NCCCSc1cn[nH]n1.Cl.Cl.[Na+].[S-]c1cn[nH]n1
• InChI: InChI=1S/C28H33FN6O5S.C23H25FN6O3S.C19H18ClFN2O3.C10H18N4O2S.C8H16BrNO2.C2H3N3S.2ClH.Na/c1-18(36)30-14-22-17-35(27(38)39-22)21-9-10-23(24(29)13-21)20-7-5-19(6-8-20)16-34(26(37)40-28(2,3)4)11-12-41-25-15-31-33-32-25;1-15(31)26-12-19-14-30(23(32)33-19)18-6-7-20(21(24)10-18)17-4-2-16(3-5-17)11-25-8-9-34-22-13-27-29-28-22;1-12(24)22-10-16-11-23(19(25)26-16)15-6-7-17(18(21)8-15)14-4-2-13(9-20)3-5-14;1-10(2,3)16-9(15)11-5-4-6-17-8-7-12-14-13-8;1-8(2,3)12-7(11)10-6-4-5-9;6-2-1-3-5-4-2;;;/h5-10,13,15,22H,11-12,14,16-17H2,1-4H3,(H,30,36)(H,31,32,33);2-7,10,13,19,25H,8-9,11-12,14H2,1H3,(H,26,31)(H,27,28,29);2-8,16H,9-11H2,1H3,(H,22,24);7H,4-6H2,1-3H3,(H,11,15)(H,12,13,14);4-6H2,1-3H3,(H,10,11);1H,(H2,3,4,5,6);2*1H;/q;;;;;;;;+1/p-1/t22-;19-;16-;;;;;;/m000....../s1
• InChIKey: NDPPFZARILMBAP-UMBDPYOUSA-M
• XLogP: 12.91
• TPSA: 460.43 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 33
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2138.56
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-(2H-triazol-4-ylsulfanyl)propyl]carbamate;N-[[(5S)-3-[4-[4-(chloromethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;N-[[(5S)-3-[3-fluoro-4-[4-[[2-(2H-triazol-4-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;2H-triazole-4-thiolate;dihydrochloride?

The IUPAC name of sodium;tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-(2H-triazol-4-ylsulfanyl)propyl]carbamate;N-[[(5S)-3-[4-[4-(chloromethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;N-[[(5S)-3-[3-fluoro-4-[4-[[2-(2H-triazol-4-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;2H-triazole-4-thiolate;dihydrochloride (CID 158626165) is sodium;tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-(2H-triazol-4-ylsulfanyl)propyl]carbamate;N-[[(5S)-3-[4-[4-(chloromethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;N-[[(5S)-3-[3-fluoro-4-[4-[[2-(2H-triazol-4-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;2H-triazole-4-thiolate;dihydrochloride.

What is the SMILES notation for sodium;tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-(2H-triazol-4-ylsulfanyl)propyl]carbamate;N-[[(5S)-3-[4-[4-(chloromethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;N-[[(5S)-3-[3-fluoro-4-[4-[[2-(2H-triazol-4-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;2H-triazole-4-thiolate;dihydrochloride?

The canonical SMILES for sodium;tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-(2H-triazol-4-ylsulfanyl)propyl]carbamate;N-[[(5S)-3-[4-[4-(chloromethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;N-[[(5S)-3-[3-fluoro-4-[4-[[2-(2H-triazol-4-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;2H-triazole-4-thiolate;dihydrochloride is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CCl)cc3)c(F)c2)C(=O)O1.CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CN(CCSc4cn[nH]n4)C(=O)OC(C)(C)C)cc3)c(F)c2)C(=O)O1.CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCCSc4cn[nH]n4)cc3)c(F)c2)C(=O)O1.CC(C)(C)OC(=O)NCCCBr.CC(C)(C)OC(=O)NCCCSc1cn[nH]n1.Cl.Cl.[Na+].[S-]c1cn[nH]n1.

What is the InChIKey of sodium;tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-(2H-triazol-4-ylsulfanyl)propyl]carbamate;N-[[(5S)-3-[4-[4-(chloromethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;N-[[(5S)-3-[3-fluoro-4-[4-[[2-(2H-triazol-4-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;2H-triazole-4-thiolate;dihydrochloride?

The InChIKey is NDPPFZARILMBAP-UMBDPYOUSA-M. The full InChI is InChI=1S/C28H33FN6O5S.C23H25FN6O3S.C19H18ClFN2O3.C10H18N4O2S.C8H16BrNO2.C2H3N3S.2ClH.Na/c1-18(36)30-14-22-17-35(27(38)39-22)21-9-10-23(24(29)13-21)20-7-5-19(6-8-20)16-34(26(37)40-28(2,3)4)11-12-41-25-15-31-33-32-25;1-15(31)26-12-19-14-30(23(32)33-19)18-6-7-20(21(24)10-18)17-4-2-16(3-5-17)11-25-8-9-34-22-13-27-29-28-22;1-12(24)22-10-16-11-23(19(25)26-16)15-6-7-17(18(21)8-15)14-4-2-13(9-20)3-5-14;1-10(2,3)16-9(15)11-5-4-6-17-8-7-12-14-13-8;1-8(2,3)12-7(11)10-6-4-5-9;6-2-1-3-5-4-2;;;/h5-10,13,15,22H,11-12,14,16-17H2,1-4H3,(H,30,36)(H,31,32,33);2-7,10,13,19,25H,8-9,11-12,14H2,1H3,(H,26,31)(H,27,28,29);2-8,16H,9-11H2,1H3,(H,22,24);7H,4-6H2,1-3H3,(H,11,15)(H,12,13,14);4-6H2,1-3H3,(H,10,11);1H,(H2,3,4,5,6);2*1H;/q;;;;;;;;+1/p-1/t22-;19-;16-;;;;;;/m000....../s1.

What are the key properties of sodium;tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-(2H-triazol-4-ylsulfanyl)propyl]carbamate;N-[[(5S)-3-[4-[4-(chloromethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;N-[[(5S)-3-[3-fluoro-4-[4-[[2-(2H-triazol-4-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;2H-triazole-4-thiolate;dihydrochloride?

sodium;tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-(2H-triazol-4-ylsulfanyl)propyl]carbamate;N-[[(5S)-3-[4-[4-(chloromethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;N-[[(5S)-3-[3-fluoro-4-[4-[[2-(2H-triazol-4-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;2H-triazole-4-thiolate;dihydrochloride has a molecular weight of 2138.56 g/mol, XLogP of 12.91, 33 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-(2H-triazol-4-ylsulfanyl)propyl]carbamate;N-[[(5S)-3-[4-[4-(chloromethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;N-[[(5S)-3-[3-fluoro-4-[4-[[2-(2H-triazol-4-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;2H-triazole-4-thiolate;dihydrochloride is sourced from PubChem (CID 158626165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).