[(2S,5R)-7-oxo-2-[2-(propan-2-ylamino)propoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C13H24N4O7S — CID 86269123

IUPAC[(2S,5R)-7-oxo-2-[2-(propan-2-ylamino)propoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCC(C)NC(C)CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H24N4O7S/c1-8(2)14-9(3)7-23-15-12(18)11-5-4-10-6-16(11)13(19)17(10)24-25(20,21)22/h8-11,14H,4-7H2,1-3H3,(H,15,18)(H,20,21,22)/t9?,10-,11+/m1/s1
InChIKeyMSQHSDRQNDHJDP-ZOCYIJKUSA-N
MW380.42 g/mol
LogP-0.58
Rot. Bonds8

About [(2S,5R)-7-oxo-2-[2-(propan-2-ylamino)propoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-7-oxo-2-[2-(propan-2-ylamino)propoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 86269123) has the molecular formula C13H24N4O7S and a molecular weight of 380.42 g/mol. Its IUPAC name is [(2S,5R)-7-oxo-2-[2-(propan-2-ylamino)propoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-7-oxo-2-[2-(propan-2-ylamino)propoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID86269123
Molecular FormulaC13H24N4O7S
Molecular Weight380.42 g/mol
Exact Mass380.14
IUPAC Name[(2S,5R)-7-oxo-2-[2-(propan-2-ylamino)propoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCC(C)NC(C)CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H24N4O7S/c1-8(2)14-9(3)7-23-15-12(18)11-5-4-10-6-16(11)13(19)17(10)24-25(20,21)22/h8-11,14H,4-7H2,1-3H3,(H,15,18)(H,20,21,22)/t9?,10-,11+/m1/s1
InChIKeyMSQHSDRQNDHJDP-ZOCYIJKUSA-N
XLogP-0.58
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-7-oxo-2-[2-(propan-2-ylamino)propoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-7-oxo-2-[2-(propan-2-ylamino)propoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 86269123) is [(2S,5R)-7-oxo-2-[2-(propan-2-ylamino)propoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-7-oxo-2-[2-(propan-2-ylamino)propoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-7-oxo-2-[2-(propan-2-ylamino)propoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CC(C)NC(C)CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-7-oxo-2-[2-(propan-2-ylamino)propoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is MSQHSDRQNDHJDP-ZOCYIJKUSA-N. The full InChI is InChI=1S/C13H24N4O7S/c1-8(2)14-9(3)7-23-15-12(18)11-5-4-10-6-16(11)13(19)17(10)24-25(20,21)22/h8-11,14H,4-7H2,1-3H3,(H,15,18)(H,20,21,22)/t9?,10-,11+/m1/s1.
What are the key properties of [(2S,5R)-7-oxo-2-[2-(propan-2-ylamino)propoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-7-oxo-2-[2-(propan-2-ylamino)propoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 380.42 g/mol, XLogP of -0.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-7-oxo-2-[2-(propan-2-ylamino)propoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 86269123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).