[(2S,5R)-2-[5-(3-aminopropyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydrazine;methane;methyl pentanoate;(2S,5R)-7-oxo-N-(2-oxohexyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;pentanehydrazide;tetrabutylazanium;hydrate

C119H201N27O30S2 — CID 160660526

About [(2S,5R)-2-[5-(3-aminopropyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydrazine;methane;methyl pentanoate;(2S,5R)-7-oxo-N-(2-oxohexyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;pentanehydrazide;tetrabutylazanium;hydrate

[(2S,5R)-2-[5-(3-aminopropyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydrazine;methane;methyl pentanoate;(2S,5R)-7-oxo-N-(2-oxohexyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;pentanehydrazide;tetrabutylazanium;hydrate (PubChem CID 160660526) has the molecular formula C119H201N27O30S2 and a molecular weight of 2554.21 g/mol. Its IUPAC name is [(2S,5R)-2-[5-(3-aminopropyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydrazine;methane;methyl pentanoate;(2S,5R)-7-oxo-N-(2-oxohexyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;pentanehydrazide;tetrabutylazanium;hydrate.

Molecular Properties

• Compound Name: [(2S,5R)-2-[5-(3-aminopropyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydrazine;methane;methyl pentanoate;(2S,5R)-7-oxo-N-(2-oxohexyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;pentanehydrazide;tetrabutylazanium;hydrate
• PubChem CID: 160660526
• Molecular Formula: C119H201N27O30S2
• Molecular Weight: 2554.21 g/mol
• Exact Mass: 2552.45
• IUPAC Name: [(2S,5R)-2-[5-(3-aminopropyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydrazine;methane;methyl pentanoate;(2S,5R)-7-oxo-N-(2-oxohexyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;pentanehydrazide;tetrabutylazanium;hydrate
• SMILES: C.C.C.C.CCCCC(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.CCCCC(=O)NN.CCCCC(=O)OC.CCCC[N+](CCCC)(CCCC)CCCC.CCCCc1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3O)o1.CCCCc1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)o1.CCCCc1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])o1.NCCCc1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)o1.NN.O.O=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
• InChI: InChI=1S/C20H27N3O4.C19H24N4O3.C16H36N.C14H16N2O4.C12H18N4O6S.C12H18N4O3.C11H17N5O6S.C6H12O2.C5H12N2O.4CH4.H4N2.H2O/c1-2-3-9-17(24)12-21-19(25)18-11-10-16-13-22(18)20(26)23(16)27-14-15-7-5-4-6-8-15;1-2-3-9-17-20-21-18(26-17)16-11-10-15-12-22(16)19(24)23(15)25-13-14-7-5-4-6-8-14;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;17-13(18)12-7-6-11-8-15(12)14(19)16(11)20-9-10-4-2-1-3-5-10;1-2-3-4-10-13-14-11(21-10)9-6-5-8-7-15(9)12(17)16(8)22-23(18,19)20;1-2-3-4-10-13-14-11(19-10)9-6-5-8-7-15(9)12(17)16(8)18;12-5-1-2-9-13-14-10(21-9)8-4-3-7-6-15(8)11(17)16(7)22-23(18,19)20;1-3-4-5-6(7)8-2;1-2-3-4-5(8)7-6;;;;;1-2;/h4-8,16,18H,2-3,9-14H2,1H3,(H,21,25);4-8,15-16H,2-3,9-13H2,1H3;5-16H2,1-4H3;1-5,11-12H,6-9H2,(H,17,18);8-9H,2-7H2,1H3,(H,18,19,20);8-9,18H,2-7H2,1H3;7-8H,1-6,12H2,(H,18,19,20);3-5H2,1-2H3;2-4,6H2,1H3,(H,7,8);4*1H4;1-2H2;1H2/q;;+1;;;;;;;;;;;;/p-1/t16-,18+;15-,16+;;11-,12+;2*8-,9+;7-,8+;;;;;;;;/m11.1111......../s1
• InChIKey: KAXDFZBPEPJHFM-UFUNVHBLSA-M
• XLogP: 16.40
• TPSA: 749.38 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 39
• Rotatable Bonds: 54
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2554.21
LogP ≤ 5	16.40
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[5-(3-aminopropyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydrazine;methane;methyl pentanoate;(2S,5R)-7-oxo-N-(2-oxohexyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;pentanehydrazide;tetrabutylazanium;hydrate?

The IUPAC name of [(2S,5R)-2-[5-(3-aminopropyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydrazine;methane;methyl pentanoate;(2S,5R)-7-oxo-N-(2-oxohexyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;pentanehydrazide;tetrabutylazanium;hydrate (CID 160660526) is [(2S,5R)-2-[5-(3-aminopropyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydrazine;methane;methyl pentanoate;(2S,5R)-7-oxo-N-(2-oxohexyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;pentanehydrazide;tetrabutylazanium;hydrate.

What is the SMILES notation for [(2S,5R)-2-[5-(3-aminopropyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydrazine;methane;methyl pentanoate;(2S,5R)-7-oxo-N-(2-oxohexyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;pentanehydrazide;tetrabutylazanium;hydrate?

The canonical SMILES for [(2S,5R)-2-[5-(3-aminopropyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydrazine;methane;methyl pentanoate;(2S,5R)-7-oxo-N-(2-oxohexyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;pentanehydrazide;tetrabutylazanium;hydrate is C.C.C.C.CCCCC(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.CCCCC(=O)NN.CCCCC(=O)OC.CCCC[N+](CCCC)(CCCC)CCCC.CCCCc1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3O)o1.CCCCc1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)o1.CCCCc1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])o1.NCCCc1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)o1.NN.O.O=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.

What is the InChIKey of [(2S,5R)-2-[5-(3-aminopropyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydrazine;methane;methyl pentanoate;(2S,5R)-7-oxo-N-(2-oxohexyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;pentanehydrazide;tetrabutylazanium;hydrate?

The InChIKey is KAXDFZBPEPJHFM-UFUNVHBLSA-M. The full InChI is InChI=1S/C20H27N3O4.C19H24N4O3.C16H36N.C14H16N2O4.C12H18N4O6S.C12H18N4O3.C11H17N5O6S.C6H12O2.C5H12N2O.4CH4.H4N2.H2O/c1-2-3-9-17(24)12-21-19(25)18-11-10-16-13-22(18)20(26)23(16)27-14-15-7-5-4-6-8-15;1-2-3-9-17-20-21-18(26-17)16-11-10-15-12-22(16)19(24)23(15)25-13-14-7-5-4-6-8-14;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;17-13(18)12-7-6-11-8-15(12)14(19)16(11)20-9-10-4-2-1-3-5-10;1-2-3-4-10-13-14-11(21-10)9-6-5-8-7-15(9)12(17)16(8)22-23(18,19)20;1-2-3-4-10-13-14-11(19-10)9-6-5-8-7-15(9)12(17)16(8)18;12-5-1-2-9-13-14-10(21-9)8-4-3-7-6-15(8)11(17)16(7)22-23(18,19)20;1-3-4-5-6(7)8-2;1-2-3-4-5(8)7-6;;;;;1-2;/h4-8,16,18H,2-3,9-14H2,1H3,(H,21,25);4-8,15-16H,2-3,9-13H2,1H3;5-16H2,1-4H3;1-5,11-12H,6-9H2,(H,17,18);8-9H,2-7H2,1H3,(H,18,19,20);8-9,18H,2-7H2,1H3;7-8H,1-6,12H2,(H,18,19,20);3-5H2,1-2H3;2-4,6H2,1H3,(H,7,8);4*1H4;1-2H2;1H2/q;;+1;;;;;;;;;;;;/p-1/t16-,18+;15-,16+;;11-,12+;2*8-,9+;7-,8+;;;;;;;;/m11.1111......../s1.

What are the key properties of [(2S,5R)-2-[5-(3-aminopropyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydrazine;methane;methyl pentanoate;(2S,5R)-7-oxo-N-(2-oxohexyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;pentanehydrazide;tetrabutylazanium;hydrate?

[(2S,5R)-2-[5-(3-aminopropyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydrazine;methane;methyl pentanoate;(2S,5R)-7-oxo-N-(2-oxohexyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;pentanehydrazide;tetrabutylazanium;hydrate has a molecular weight of 2554.21 g/mol, XLogP of 16.40, 54 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-2-[5-(3-aminopropyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-(5-butyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;hydrazine;methane;methyl pentanoate;(2S,5R)-7-oxo-N-(2-oxohexyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;pentanehydrazide;tetrabutylazanium;hydrate is sourced from PubChem (CID 160660526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).