[2-[N'-[2-(carbamoylamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C10H16N6O7S — CID 174146579

IUPAC[2-[N'-[2-(carbamoylamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=O)NCC(=O)/N=C(\N)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H16N6O7S/c11-8(14-7(17)3-13-9(12)18)6-2-1-5-4-15(6)10(19)16(5)23-24(20,21)22/h5-6H,1-4H2,(H2,11,14,17)(H3,12,13,18)(H,20,21,22)
InChIKeyVVOJETGQLYEMGO-UHFFFAOYSA-N
MW364.34 g/mol
LogP-2.46
Rot. Bonds5

About [2-[N'-[2-(carbamoylamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[2-[N'-[2-(carbamoylamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 174146579) has the molecular formula C10H16N6O7S and a molecular weight of 364.34 g/mol. Its IUPAC name is [2-[N'-[2-(carbamoylamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[N'-[2-(carbamoylamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID174146579
Molecular FormulaC10H16N6O7S
Molecular Weight364.34 g/mol
Exact Mass364.08
IUPAC Name[2-[N'-[2-(carbamoylamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=O)NCC(=O)/N=C(\N)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H16N6O7S/c11-8(14-7(17)3-13-9(12)18)6-2-1-5-4-15(6)10(19)16(5)23-24(20,21)22/h5-6H,1-4H2,(H2,11,14,17)(H3,12,13,18)(H,20,21,22)
InChIKeyVVOJETGQLYEMGO-UHFFFAOYSA-N
XLogP-2.46
TPSA197.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 5-2.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[N'-[2-(carbamoylamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [2-[N'-[2-(carbamoylamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 174146579) is [2-[N'-[2-(carbamoylamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [2-[N'-[2-(carbamoylamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [2-[N'-[2-(carbamoylamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NC(=O)NCC(=O)/N=C(\N)C1CCC2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [2-[N'-[2-(carbamoylamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is VVOJETGQLYEMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6O7S/c11-8(14-7(17)3-13-9(12)18)6-2-1-5-4-15(6)10(19)16(5)23-24(20,21)22/h5-6H,1-4H2,(H2,11,14,17)(H3,12,13,18)(H,20,21,22).
What are the key properties of [2-[N'-[2-(carbamoylamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[2-[N'-[2-(carbamoylamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 364.34 g/mol, XLogP of -2.46, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N'-[2-(carbamoylamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 174146579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).