[(2S,5R)-2-[[(2S)-2-aminopropoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tert-butyl N-[(2S)-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde

C27H45F3N8O17S2 — CID 158570982

About [(2S,5R)-2-[[(2S)-2-aminopropoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tert-butyl N-[(2S)-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde

[(2S,5R)-2-[[(2S)-2-aminopropoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tert-butyl N-[(2S)-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde (PubChem CID 158570982) has the molecular formula C27H45F3N8O17S2 and a molecular weight of 874.82 g/mol. Its IUPAC name is [(2S,5R)-2-[[(2S)-2-aminopropoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tert-butyl N-[(2S)-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: [(2S,5R)-2-[[(2S)-2-aminopropoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tert-butyl N-[(2S)-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158570982
• Molecular Formula: C27H45F3N8O17S2
• Molecular Weight: 874.82 g/mol
• Exact Mass: 874.23
• IUPAC Name: [(2S,5R)-2-[[(2S)-2-aminopropoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tert-butyl N-[(2S)-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde
• SMILES: C[C@@H](CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)NC(=O)OC(C)(C)C.C[C@H](N)CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=CC(F)(F)F
• InChI: InChI=1S/C15H26N4O9S.C10H18N4O7S.C2HF3O/c1-9(16-13(21)27-15(2,3)4)8-26-17-12(20)11-6-5-10-7-18(11)14(22)19(10)28-29(23,24)25;1-6(11)5-20-12-9(15)8-3-2-7-4-13(8)10(16)14(7)21-22(17,18)19;3-2(4,5)1-6/h9-11H,5-8H2,1-4H3,(H,16,21)(H,17,20)(H,23,24,25);6-8H,2-5,11H2,1H3,(H,12,15)(H,17,18,19);1H/t9-,10+,11-;6-,7+,8-;/m00./s1
• InChIKey: HSBPIUILNFRLQY-YUHGZSRUSA-N
• XLogP: -0.92
• TPSA: 332.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.82
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-[[(2S)-2-aminopropoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tert-butyl N-[(2S)-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of [(2S,5R)-2-[[(2S)-2-aminopropoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tert-butyl N-[(2S)-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde (CID 158570982) is [(2S,5R)-2-[[(2S)-2-aminopropoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tert-butyl N-[(2S)-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for [(2S,5R)-2-[[(2S)-2-aminopropoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tert-butyl N-[(2S)-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for [(2S,5R)-2-[[(2S)-2-aminopropoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tert-butyl N-[(2S)-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde is C[C@@H](CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)NC(=O)OC(C)(C)C.C[C@H](N)CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=CC(F)(F)F.

What is the InChIKey of [(2S,5R)-2-[[(2S)-2-aminopropoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tert-butyl N-[(2S)-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde?

The InChIKey is HSBPIUILNFRLQY-YUHGZSRUSA-N. The full InChI is InChI=1S/C15H26N4O9S.C10H18N4O7S.C2HF3O/c1-9(16-13(21)27-15(2,3)4)8-26-17-12(20)11-6-5-10-7-18(11)14(22)19(10)28-29(23,24)25;1-6(11)5-20-12-9(15)8-3-2-7-4-13(8)10(16)14(7)21-22(17,18)19;3-2(4,5)1-6/h9-11H,5-8H2,1-4H3,(H,16,21)(H,17,20)(H,23,24,25);6-8H,2-5,11H2,1H3,(H,12,15)(H,17,18,19);1H/t9-,10+,11-;6-,7+,8-;/m00./s1.

What are the key properties of [(2S,5R)-2-[[(2S)-2-aminopropoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tert-butyl N-[(2S)-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde?

[(2S,5R)-2-[[(2S)-2-aminopropoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tert-butyl N-[(2S)-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde has a molecular weight of 874.82 g/mol, XLogP of -0.92, 13 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-2-[[(2S)-2-aminopropoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tert-butyl N-[(2S)-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158570982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).