(2S,5R)-2-[5-(3-aminocyclobutyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tert-butyl N-[C-methyl-N-[3-[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl]carbonimidoyl]carbamate;tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;[(2S,5R)-2-[5-[3-(diaminomethylideneamino)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;(2S,5R)-2-[5-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one

C92H122N26O21S — CID 158075905

About (2S,5R)-2-[5-(3-aminocyclobutyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tert-butyl N-[C-methyl-N-[3-[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl]carbonimidoyl]carbamate;tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;[(2S,5R)-2-[5-[3-(diaminomethylideneamino)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;(2S,5R)-2-[5-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one

(2S,5R)-2-[5-(3-aminocyclobutyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tert-butyl N-[C-methyl-N-[3-[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl]carbonimidoyl]carbamate;tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;[(2S,5R)-2-[5-[3-(diaminomethylideneamino)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;(2S,5R)-2-[5-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 158075905) has the molecular formula C92H122N26O21S and a molecular weight of 1960.22 g/mol. Its IUPAC name is (2S,5R)-2-[5-(3-aminocyclobutyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tert-butyl N-[C-methyl-N-[3-[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl]carbonimidoyl]carbamate;tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;[(2S,5R)-2-[5-[3-(diaminomethylideneamino)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;(2S,5R)-2-[5-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

• Compound Name: (2S,5R)-2-[5-(3-aminocyclobutyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tert-butyl N-[C-methyl-N-[3-[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl]carbonimidoyl]carbamate;tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;[(2S,5R)-2-[5-[3-(diaminomethylideneamino)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;(2S,5R)-2-[5-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
• PubChem CID: 158075905
• Molecular Formula: C92H122N26O21S
• Molecular Weight: 1960.22 g/mol
• Exact Mass: 1958.90
• IUPAC Name: (2S,5R)-2-[5-(3-aminocyclobutyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tert-butyl N-[C-methyl-N-[3-[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl]carbonimidoyl]carbamate;tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;[(2S,5R)-2-[5-[3-(diaminomethylideneamino)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;(2S,5R)-2-[5-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
• SMILES: C/C(=N\C1CC(c2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4OCc3ccccc3)o2)C1)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)n1cccn1.CC1CC(c2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4OCc3ccccc3)o2)C1.NC(N)=NC1CC(c2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4OS(=O)(=O)O)o2)C1.NC1CC(c2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4OCc3ccccc3)o2)C1
• InChI: InChI=1S/C26H34N6O5.C20H24N4O3.C19H23N5O3.C14H22N4O4.C13H19N7O6S/c1-16(28-24(33)37-26(2,3)4)27-19-12-18(13-19)22-29-30-23(36-22)21-11-10-20-14-31(21)25(34)32(20)35-15-17-8-6-5-7-9-17;1-13-9-15(10-13)18-21-22-19(27-18)17-8-7-16-11-23(17)20(25)24(16)26-12-14-5-3-2-4-6-14;20-14-8-13(9-14)17-21-22-18(27-17)16-7-6-15-10-23(16)19(25)24(15)26-11-12-4-2-1-3-5-12;1-13(2,3)21-11(19)16-10(18-9-7-8-15-18)17-12(20)22-14(4,5)6;14-12(15)16-7-3-6(4-7)10-17-18-11(25-10)9-2-1-8-5-19(9)13(21)20(8)26-27(22,23)24/h5-9,18-21H,10-15H2,1-4H3,(H,27,28,33);2-6,13,15-17H,7-12H2,1H3;1-5,13-16H,6-11,20H2;7-9H,1-6H3,(H,16,17,19,20);6-9H,1-5H2,(H4,14,15,16)(H,22,23,24)/t18?,19?,20-,21+;13?,15?,16-,17+;13?,14?,15-,16+;;6?,7?,8-,9+/m111.1/s1
• InChIKey: FMJFYVRGBIKNDQ-ZCHGYZSVSA-N
• XLogP: 12.15
• TPSA: 577.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 21
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1960.22
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[5-(3-aminocyclobutyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tert-butyl N-[C-methyl-N-[3-[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl]carbonimidoyl]carbamate;tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;[(2S,5R)-2-[5-[3-(diaminomethylideneamino)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;(2S,5R)-2-[5-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?

The IUPAC name of (2S,5R)-2-[5-(3-aminocyclobutyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tert-butyl N-[C-methyl-N-[3-[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl]carbonimidoyl]carbamate;tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;[(2S,5R)-2-[5-[3-(diaminomethylideneamino)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;(2S,5R)-2-[5-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (CID 158075905) is (2S,5R)-2-[5-(3-aminocyclobutyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tert-butyl N-[C-methyl-N-[3-[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl]carbonimidoyl]carbamate;tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;[(2S,5R)-2-[5-[3-(diaminomethylideneamino)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;(2S,5R)-2-[5-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one.

What is the SMILES notation for (2S,5R)-2-[5-(3-aminocyclobutyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tert-butyl N-[C-methyl-N-[3-[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl]carbonimidoyl]carbamate;tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;[(2S,5R)-2-[5-[3-(diaminomethylideneamino)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;(2S,5R)-2-[5-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?

The canonical SMILES for (2S,5R)-2-[5-(3-aminocyclobutyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tert-butyl N-[C-methyl-N-[3-[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl]carbonimidoyl]carbamate;tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;[(2S,5R)-2-[5-[3-(diaminomethylideneamino)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;(2S,5R)-2-[5-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is C/C(=N\C1CC(c2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4OCc3ccccc3)o2)C1)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)n1cccn1.CC1CC(c2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4OCc3ccccc3)o2)C1.NC(N)=NC1CC(c2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4OS(=O)(=O)O)o2)C1.NC1CC(c2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4OCc3ccccc3)o2)C1.

What is the InChIKey of (2S,5R)-2-[5-(3-aminocyclobutyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tert-butyl N-[C-methyl-N-[3-[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl]carbonimidoyl]carbamate;tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;[(2S,5R)-2-[5-[3-(diaminomethylideneamino)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;(2S,5R)-2-[5-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?

The InChIKey is FMJFYVRGBIKNDQ-ZCHGYZSVSA-N. The full InChI is InChI=1S/C26H34N6O5.C20H24N4O3.C19H23N5O3.C14H22N4O4.C13H19N7O6S/c1-16(28-24(33)37-26(2,3)4)27-19-12-18(13-19)22-29-30-23(36-22)21-11-10-20-14-31(21)25(34)32(20)35-15-17-8-6-5-7-9-17;1-13-9-15(10-13)18-21-22-19(27-18)17-8-7-16-11-23(17)20(25)24(16)26-12-14-5-3-2-4-6-14;20-14-8-13(9-14)17-21-22-18(27-17)16-7-6-15-10-23(16)19(25)24(15)26-11-12-4-2-1-3-5-12;1-13(2,3)21-11(19)16-10(18-9-7-8-15-18)17-12(20)22-14(4,5)6;14-12(15)16-7-3-6(4-7)10-17-18-11(25-10)9-2-1-8-5-19(9)13(21)20(8)26-27(22,23)24/h5-9,18-21H,10-15H2,1-4H3,(H,27,28,33);2-6,13,15-17H,7-12H2,1H3;1-5,13-16H,6-11,20H2;7-9H,1-6H3,(H,16,17,19,20);6-9H,1-5H2,(H4,14,15,16)(H,22,23,24)/t18?,19?,20-,21+;13?,15?,16-,17+;13?,14?,15-,16+;;6?,7?,8-,9+/m111.1/s1.

What are the key properties of (2S,5R)-2-[5-(3-aminocyclobutyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tert-butyl N-[C-methyl-N-[3-[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl]carbonimidoyl]carbamate;tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;[(2S,5R)-2-[5-[3-(diaminomethylideneamino)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;(2S,5R)-2-[5-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?

(2S,5R)-2-[5-(3-aminocyclobutyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tert-butyl N-[C-methyl-N-[3-[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl]carbonimidoyl]carbamate;tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;[(2S,5R)-2-[5-[3-(diaminomethylideneamino)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;(2S,5R)-2-[5-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 1960.22 g/mol, XLogP of 12.15, 21 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-2-[5-(3-aminocyclobutyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tert-butyl N-[C-methyl-N-[3-[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclobutyl]carbonimidoyl]carbamate;tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate;[(2S,5R)-2-[5-[3-(diaminomethylideneamino)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;(2S,5R)-2-[5-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 158075905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).