[(2S,5R)-2-[N-(3-amino-3-oxopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C10H15N5O7S — CID 170348451

IUPAC[(2S,5R)-2-[N-(3-amino-3-oxopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILES[H]/N=C(\NC(=O)CC(N)=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H15N5O7S/c11-7(16)3-8(17)13-9(12)6-2-1-5-4-14(6)10(18)15(5)22-23(19,20)21/h5-6H,1-4H2,(H2,11,16)(H2,12,13,17)(H,19,20,21)/t5-,6+/m1/s1
InChIKeySXVAHDKKXVDOKA-RITPCOANSA-N
MW349.33 g/mol
LogP-2.04
Rot. Bonds5

About [(2S,5R)-2-[N-(3-amino-3-oxopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[N-(3-amino-3-oxopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 170348451) has the molecular formula C10H15N5O7S and a molecular weight of 349.33 g/mol. Its IUPAC name is [(2S,5R)-2-[N-(3-amino-3-oxopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[N-(3-amino-3-oxopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID170348451
Molecular FormulaC10H15N5O7S
Molecular Weight349.33 g/mol
Exact Mass349.07
IUPAC Name[(2S,5R)-2-[N-(3-amino-3-oxopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILES[H]/N=C(\NC(=O)CC(N)=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H15N5O7S/c11-7(16)3-8(17)13-9(12)6-2-1-5-4-14(6)10(18)15(5)22-23(19,20)21/h5-6H,1-4H2,(H2,11,16)(H2,12,13,17)(H,19,20,21)/t5-,6+/m1/s1
InChIKeySXVAHDKKXVDOKA-RITPCOANSA-N
XLogP-2.04
TPSA183.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 5-2.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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'}

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Related Compounds

[(2S,5R)-2-[N-[2-(diaminomethylideneamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348492
[(2S,5R)-7-oxo-2-[N-(2-piperidin-1-ylacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348603
[(2S,5R)-7-oxo-2-[N-(2-piperazin-1-ylacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348791
[2-[N-[2-(4-methylpiperidin-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348496
[(2S,5R)-2-[N-(cyclohexanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348535
[2-[N-[2-(1-methylpiperidin-4-yl)oxyacetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348789
[(2S,5R)-7-oxo-2-[N-(pyrrolidine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170519371
[(2S,5R)-2-[N-[(3S)-1-methylpyrrolidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348787
[(2S,5R)-2-[N-[2-(dimethylamino)cyclopentanecarbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348699
[(2S,5R)-2-[N-(1-methyltriazole-4-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348611
[(2S,5R)-2-[N-(4-acetamidocyclohexanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348605
[(2S,5R)-2-[N-(1-methylpiperidine-3-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170519375

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[N-(3-amino-3-oxopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[N-(3-amino-3-oxopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 170348451) is [(2S,5R)-2-[N-(3-amino-3-oxopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[N-(3-amino-3-oxopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[N-(3-amino-3-oxopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is [H]/N=C(\NC(=O)CC(N)=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[N-(3-amino-3-oxopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is SXVAHDKKXVDOKA-RITPCOANSA-N. The full InChI is InChI=1S/C10H15N5O7S/c11-7(16)3-8(17)13-9(12)6-2-1-5-4-14(6)10(18)15(5)22-23(19,20)21/h5-6H,1-4H2,(H2,11,16)(H2,12,13,17)(H,19,20,21)/t5-,6+/m1/s1.
What are the key properties of [(2S,5R)-2-[N-(3-amino-3-oxopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[N-(3-amino-3-oxopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 349.33 g/mol, XLogP of -2.04, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[N-(3-amino-3-oxopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 170348451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).