(2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-(1,2-diaminoethyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,3-diaminopropanoic acid;(2S,5R)-N-(3-methyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide;hydrochloride

C87H129ClN24O25S — CID 159091890

About (2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-(1,2-diaminoethyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,3-diaminopropanoic acid;(2S,5R)-N-(3-methyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide;hydrochloride

(2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-(1,2-diaminoethyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,3-diaminopropanoic acid;(2S,5R)-N-(3-methyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide;hydrochloride (PubChem CID 159091890) has the molecular formula C87H129ClN24O25S and a molecular weight of 1978.65 g/mol. Its IUPAC name is (2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-(1,2-diaminoethyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,3-diaminopropanoic acid;(2S,5R)-N-(3-methyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide;hydrochloride.

Molecular Properties

• Compound Name: (2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-(1,2-diaminoethyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,3-diaminopropanoic acid;(2S,5R)-N-(3-methyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide;hydrochloride
• PubChem CID: 159091890
• Molecular Formula: C87H129ClN24O25S
• Molecular Weight: 1978.65 g/mol
• Exact Mass: 1976.90
• IUPAC Name: (2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-(1,2-diaminoethyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,3-diaminopropanoic acid;(2S,5R)-N-(3-methyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide;hydrochloride
• SMILES: CCC(C)C(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.CCC(C)c1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3O)o1.CCC(C)c1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)o1.CCC(NC(=O)OC(C)(C)C)C(=O)O.Cl.NCC(N)C(=O)O.NCC(N)c1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)o1.NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
• InChI: InChI=1S/C20H27N3O4.C19H24N4O3.C14H18N4O3.C12H18N4O3.C10H16N6O6S.C9H17NO4.C3H8N2O2.ClH/c1-3-14(2)18(24)11-21-19(25)17-10-9-16-12-22(17)20(26)23(16)27-13-15-7-5-4-6-8-15;1-3-13(2)17-20-21-18(26-17)16-10-9-15-11-22(16)19(24)23(15)25-12-14-7-5-4-6-8-14;15-16-13(19)12-7-6-11-8-17(12)14(20)18(11)21-9-10-4-2-1-3-5-10;1-3-7(2)10-13-14-11(19-10)9-5-4-8-6-15(9)12(17)16(8)18;11-3-6(12)8-13-14-9(21-8)7-2-1-5-4-15(7)10(17)16(5)22-23(18,19)20;1-5-6(7(11)12)10-8(13)14-9(2,3)4;4-1-2(5)3(6)7;/h4-8,14,16-17H,3,9-13H2,1-2H3,(H,21,25);4-8,13,15-16H,3,9-12H2,1-2H3;1-5,11-12H,6-9,15H2,(H,16,19);7-9,18H,3-6H2,1-2H3;5-7H,1-4,11-12H2,(H,18,19,20);6H,5H2,1-4H3,(H,10,13)(H,11,12);2H,1,4-5H2,(H,6,7);1H/t14?,16-,17+;13?,15-,16+;11-,12+;7?,8-,9+;5-,6?,7+;;;/m11111.../s1
• InChIKey: QVSAHSKWJTWARO-PHTISYQPSA-N
• XLogP: 6.92
• TPSA: 664.33 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 31
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1978.65
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-(1,2-diaminoethyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,3-diaminopropanoic acid;(2S,5R)-N-(3-methyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide;hydrochloride?

The IUPAC name of (2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-(1,2-diaminoethyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,3-diaminopropanoic acid;(2S,5R)-N-(3-methyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide;hydrochloride (CID 159091890) is (2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-(1,2-diaminoethyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,3-diaminopropanoic acid;(2S,5R)-N-(3-methyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide;hydrochloride.

What is the SMILES notation for (2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-(1,2-diaminoethyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,3-diaminopropanoic acid;(2S,5R)-N-(3-methyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide;hydrochloride?

The canonical SMILES for (2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-(1,2-diaminoethyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,3-diaminopropanoic acid;(2S,5R)-N-(3-methyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide;hydrochloride is CCC(C)C(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.CCC(C)c1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3O)o1.CCC(C)c1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)o1.CCC(NC(=O)OC(C)(C)C)C(=O)O.Cl.NCC(N)C(=O)O.NCC(N)c1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)o1.NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.

What is the InChIKey of (2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-(1,2-diaminoethyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,3-diaminopropanoic acid;(2S,5R)-N-(3-methyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide;hydrochloride?

The InChIKey is QVSAHSKWJTWARO-PHTISYQPSA-N. The full InChI is InChI=1S/C20H27N3O4.C19H24N4O3.C14H18N4O3.C12H18N4O3.C10H16N6O6S.C9H17NO4.C3H8N2O2.ClH/c1-3-14(2)18(24)11-21-19(25)17-10-9-16-12-22(17)20(26)23(16)27-13-15-7-5-4-6-8-15;1-3-13(2)17-20-21-18(26-17)16-10-9-15-11-22(16)19(24)23(15)25-12-14-7-5-4-6-8-14;15-16-13(19)12-7-6-11-8-17(12)14(20)18(11)21-9-10-4-2-1-3-5-10;1-3-7(2)10-13-14-11(19-10)9-5-4-8-6-15(9)12(17)16(8)18;11-3-6(12)8-13-14-9(21-8)7-2-1-5-4-15(7)10(17)16(5)22-23(18,19)20;1-5-6(7(11)12)10-8(13)14-9(2,3)4;4-1-2(5)3(6)7;/h4-8,14,16-17H,3,9-13H2,1-2H3,(H,21,25);4-8,13,15-16H,3,9-12H2,1-2H3;1-5,11-12H,6-9,15H2,(H,16,19);7-9,18H,3-6H2,1-2H3;5-7H,1-4,11-12H2,(H,18,19,20);6H,5H2,1-4H3,(H,10,13)(H,11,12);2H,1,4-5H2,(H,6,7);1H/t14?,16-,17+;13?,15-,16+;11-,12+;7?,8-,9+;5-,6?,7+;;;/m11111.../s1.

What are the key properties of (2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-(1,2-diaminoethyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,3-diaminopropanoic acid;(2S,5R)-N-(3-methyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide;hydrochloride?

(2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-(1,2-diaminoethyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,3-diaminopropanoic acid;(2S,5R)-N-(3-methyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide;hydrochloride has a molecular weight of 1978.65 g/mol, XLogP of 6.92, 31 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;[(2S,5R)-2-[5-(1,2-diaminoethyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,3-diaminopropanoic acid;(2S,5R)-N-(3-methyl-2-oxopentyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide;hydrochloride is sourced from PubChem (CID 159091890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).