[(2S,5R)-2-[[[3-(dimethylamino)cyclobutanecarbonyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(3-ethylcyclobutanecarbonyl)-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C30H49N9O14S2 — CID 160962096

About [(2S,5R)-2-[[[3-(dimethylamino)cyclobutanecarbonyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(3-ethylcyclobutanecarbonyl)-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[[[3-(dimethylamino)cyclobutanecarbonyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(3-ethylcyclobutanecarbonyl)-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 160962096) has the molecular formula C30H49N9O14S2 and a molecular weight of 823.90 g/mol. Its IUPAC name is [(2S,5R)-2-[[[3-(dimethylamino)cyclobutanecarbonyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(3-ethylcyclobutanecarbonyl)-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,5R)-2-[[[3-(dimethylamino)cyclobutanecarbonyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(3-ethylcyclobutanecarbonyl)-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• PubChem CID: 160962096
• Molecular Formula: C30H49N9O14S2
• Molecular Weight: 823.90 g/mol
• Exact Mass: 823.28
• IUPAC Name: [(2S,5R)-2-[[[3-(dimethylamino)cyclobutanecarbonyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(3-ethylcyclobutanecarbonyl)-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• SMILES: CCC1CC(C(=O)N(C)NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)C1.CN(NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C(=O)C1CC(N(C)C)C1
• InChI: InChI=1S/C15H25N5O7S.C15H24N4O7S/c1-17(2)11-6-9(7-11)14(22)18(3)16-13(21)12-5-4-10-8-19(12)15(23)20(10)27-28(24,25)26;1-3-9-6-10(7-9)14(21)17(2)16-13(20)12-5-4-11-8-18(12)15(22)19(11)26-27(23,24)25/h9-12H,4-8H2,1-3H3,(H,16,21)(H,24,25,26);9-12H,3-8H2,1-2H3,(H,16,20)(H,23,24,25)/t9?,10-,11?,12+;9?,10?,11-,12+/m11/s1
• InChIKey: SXDFIAFBHLFZJT-KHYMEOLOSA-N
• XLogP: -1.27
• TPSA: 276.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.90
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-[[[3-(dimethylamino)cyclobutanecarbonyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(3-ethylcyclobutanecarbonyl)-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The IUPAC name of [(2S,5R)-2-[[[3-(dimethylamino)cyclobutanecarbonyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(3-ethylcyclobutanecarbonyl)-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 160962096) is [(2S,5R)-2-[[[3-(dimethylamino)cyclobutanecarbonyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(3-ethylcyclobutanecarbonyl)-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

What is the SMILES notation for [(2S,5R)-2-[[[3-(dimethylamino)cyclobutanecarbonyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(3-ethylcyclobutanecarbonyl)-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The canonical SMILES for [(2S,5R)-2-[[[3-(dimethylamino)cyclobutanecarbonyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(3-ethylcyclobutanecarbonyl)-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CCC1CC(C(=O)N(C)NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)C1.CN(NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C(=O)C1CC(N(C)C)C1.

What is the InChIKey of [(2S,5R)-2-[[[3-(dimethylamino)cyclobutanecarbonyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(3-ethylcyclobutanecarbonyl)-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The InChIKey is SXDFIAFBHLFZJT-KHYMEOLOSA-N. The full InChI is InChI=1S/C15H25N5O7S.C15H24N4O7S/c1-17(2)11-6-9(7-11)14(22)18(3)16-13(21)12-5-4-10-8-19(12)15(23)20(10)27-28(24,25)26;1-3-9-6-10(7-9)14(21)17(2)16-13(20)12-5-4-11-8-18(12)15(22)19(11)26-27(23,24)25/h9-12H,4-8H2,1-3H3,(H,16,21)(H,24,25,26);9-12H,3-8H2,1-2H3,(H,16,20)(H,23,24,25)/t9?,10-,11?,12+;9?,10?,11-,12+/m11/s1.

What are the key properties of [(2S,5R)-2-[[[3-(dimethylamino)cyclobutanecarbonyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(3-ethylcyclobutanecarbonyl)-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

[(2S,5R)-2-[[[3-(dimethylamino)cyclobutanecarbonyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(3-ethylcyclobutanecarbonyl)-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 823.90 g/mol, XLogP of -1.27, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-2-[[[3-(dimethylamino)cyclobutanecarbonyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(3-ethylcyclobutanecarbonyl)-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 160962096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).