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

C88H111BrCl3F3N22O15S4 — CID 161371232

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

tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]carbamate;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]carbamate;N-[[(5S)-3-[4-[4-(chloromethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;1,2-dihydro-1,2,4-triazole-3-thione;N-[[(5S)-3-[3-fluoro-4-[4-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;dihydrochloride (PubChem CID 161371232) has the molecular formula C88H111BrCl3F3N22O15S4 and a molecular weight of 2088.52 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]carbamate;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]carbamate;N-[[(5S)-3-[4-[4-(chloromethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;1,2-dihydro-1,2,4-triazole-3-thione;N-[[(5S)-3-[3-fluoro-4-[4-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;dihydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]carbamate;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]carbamate;N-[[(5S)-3-[4-[4-(chloromethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;1,2-dihydro-1,2,4-triazole-3-thione;N-[[(5S)-3-[3-fluoro-4-[4-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;dihydrochloride
• PubChem CID: 161371232
• Molecular Formula: C88H111BrCl3F3N22O15S4
• Molecular Weight: 2088.52 g/mol
• Exact Mass: 2084.57
• IUPAC Name: tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]carbamate;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]carbamate;N-[[(5S)-3-[4-[4-(chloromethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;1,2-dihydro-1,2,4-triazole-3-thione;N-[[(5S)-3-[3-fluoro-4-[4-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;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(CCSc4ncn[nH]4)C(=O)OC(C)(C)C)cc3)c(F)c2)C(=O)O1.CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCCSc4ncn[nH]4)cc3)c(F)c2)C(=O)O1.CC(C)(C)OC(=O)NCCBr.CC(C)(C)OC(=O)NCCSc1ncn[nH]1.Cl.Cl.S=c1nc[nH][nH]1
• InChI: InChI=1S/C28H33FN6O5S.C23H25FN6O3S.C19H18ClFN2O3.C9H16N4O2S.C7H14BrNO2.C2H3N3S.2ClH/c1-18(36)30-14-22-16-35(27(38)39-22)21-9-10-23(24(29)13-21)20-7-5-19(6-8-20)15-34(26(37)40-28(2,3)4)11-12-41-25-31-17-32-33-25;1-15(31)26-12-19-13-30(23(32)33-19)18-6-7-20(21(24)10-18)17-4-2-16(3-5-17)11-25-8-9-34-22-27-14-28-29-22;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;1-9(2,3)15-8(14)10-4-5-16-7-11-6-12-13-7;1-7(2,3)11-6(10)9-5-4-8;6-2-3-1-4-5-2;;/h5-10,13,17,22H,11-12,14-16H2,1-4H3,(H,30,36)(H,31,32,33);2-7,10,14,19,25H,8-9,11-13H2,1H3,(H,26,31)(H,27,28,29);2-8,16H,9-11H2,1H3,(H,22,24);6H,4-5H2,1-3H3,(H,10,14)(H,11,12,13);4-5H2,1-3H3,(H,9,10);1H,(H2,3,4,5,6);2*1H/t22-;19-;16-;;;;;/m000...../s1
• InChIKey: SYFLJBPWDMVMPQ-DIARIRHHSA-N
• XLogP: 15.89
• TPSA: 463.33 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 31
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2088.52
LogP ≤ 5	15.89
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]carbamate;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]carbamate;N-[[(5S)-3-[4-[4-(chloromethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;1,2-dihydro-1,2,4-triazole-3-thione;N-[[(5S)-3-[3-fluoro-4-[4-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;dihydrochloride (CID 161371232) is tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]carbamate;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]carbamate;N-[[(5S)-3-[4-[4-(chloromethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;1,2-dihydro-1,2,4-triazole-3-thione;N-[[(5S)-3-[3-fluoro-4-[4-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;dihydrochloride.

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

The canonical SMILES for tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]carbamate;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]carbamate;N-[[(5S)-3-[4-[4-(chloromethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;1,2-dihydro-1,2,4-triazole-3-thione;N-[[(5S)-3-[3-fluoro-4-[4-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;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(CCSc4ncn[nH]4)C(=O)OC(C)(C)C)cc3)c(F)c2)C(=O)O1.CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCCSc4ncn[nH]4)cc3)c(F)c2)C(=O)O1.CC(C)(C)OC(=O)NCCBr.CC(C)(C)OC(=O)NCCSc1ncn[nH]1.Cl.Cl.S=c1nc[nH][nH]1.

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

The InChIKey is SYFLJBPWDMVMPQ-DIARIRHHSA-N. The full InChI is InChI=1S/C28H33FN6O5S.C23H25FN6O3S.C19H18ClFN2O3.C9H16N4O2S.C7H14BrNO2.C2H3N3S.2ClH/c1-18(36)30-14-22-16-35(27(38)39-22)21-9-10-23(24(29)13-21)20-7-5-19(6-8-20)15-34(26(37)40-28(2,3)4)11-12-41-25-31-17-32-33-25;1-15(31)26-12-19-13-30(23(32)33-19)18-6-7-20(21(24)10-18)17-4-2-16(3-5-17)11-25-8-9-34-22-27-14-28-29-22;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;1-9(2,3)15-8(14)10-4-5-16-7-11-6-12-13-7;1-7(2,3)11-6(10)9-5-4-8;6-2-3-1-4-5-2;;/h5-10,13,17,22H,11-12,14-16H2,1-4H3,(H,30,36)(H,31,32,33);2-7,10,14,19,25H,8-9,11-13H2,1H3,(H,26,31)(H,27,28,29);2-8,16H,9-11H2,1H3,(H,22,24);6H,4-5H2,1-3H3,(H,10,14)(H,11,12,13);4-5H2,1-3H3,(H,9,10);1H,(H2,3,4,5,6);2*1H/t22-;19-;16-;;;;;/m000...../s1.

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

tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]carbamate;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]carbamate;N-[[(5S)-3-[4-[4-(chloromethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;1,2-dihydro-1,2,4-triazole-3-thione;N-[[(5S)-3-[3-fluoro-4-[4-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;dihydrochloride has a molecular weight of 2088.52 g/mol, XLogP of 15.89, 31 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]carbamate;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]carbamate;N-[[(5S)-3-[4-[4-(chloromethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;1,2-dihydro-1,2,4-triazole-3-thione;N-[[(5S)-3-[3-fluoro-4-[4-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;dihydrochloride is sourced from PubChem (CID 161371232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).