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

C10H17N7O6S — CID 170348492

IUPAC[(2S,5R)-2-[N-[2-(diaminomethylideneamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILES[H]/N=C(\NC(=O)CN=C(N)N)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H17N7O6S/c11-8(15-7(18)3-14-9(12)13)6-2-1-5-4-16(6)10(19)17(5)23-24(20,21)22/h5-6H,1-4H2,(H2,11,15,18)(H4,12,13,14)(H,20,21,22)/t5-,6+/m1/s1
InChIKeyWWLOHAPLKXDDHH-RITPCOANSA-N
MW363.36 g/mol
LogP-2.64
Rot. Bonds5

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

[(2S,5R)-2-[N-[2-(diaminomethylideneamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 170348492) has the molecular formula C10H17N7O6S and a molecular weight of 363.36 g/mol. Its IUPAC name is [(2S,5R)-2-[N-[2-(diaminomethylideneamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[N-[2-(diaminomethylideneamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID170348492
Molecular FormulaC10H17N7O6S
Molecular Weight363.36 g/mol
Exact Mass363.10
IUPAC Name[(2S,5R)-2-[N-[2-(diaminomethylideneamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILES[H]/N=C(\NC(=O)CN=C(N)N)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H17N7O6S/c11-8(15-7(18)3-14-9(12)13)6-2-1-5-4-16(6)10(19)17(5)23-24(20,21)22/h5-6H,1-4H2,(H2,11,15,18)(H4,12,13,14)(H,20,21,22)/t5-,6+/m1/s1
InChIKeyWWLOHAPLKXDDHH-RITPCOANSA-N
XLogP-2.64
TPSA204.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 5-2.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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Related Compounds

[(2S,5R)-2-[N-(3-amino-3-oxopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348451
[(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
[(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
[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-[2-(dimethylamino)cyclopentanecarbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348699
[(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-(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
[(2R,5S)-2-[(1-carbamimidoylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724786

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[N-[2-(diaminomethylideneamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[N-[2-(diaminomethylideneamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 170348492) is [(2S,5R)-2-[N-[2-(diaminomethylideneamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[N-[2-(diaminomethylideneamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[N-[2-(diaminomethylideneamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is [H]/N=C(\NC(=O)CN=C(N)N)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[N-[2-(diaminomethylideneamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is WWLOHAPLKXDDHH-RITPCOANSA-N. The full InChI is InChI=1S/C10H17N7O6S/c11-8(15-7(18)3-14-9(12)13)6-2-1-5-4-16(6)10(19)17(5)23-24(20,21)22/h5-6H,1-4H2,(H2,11,15,18)(H4,12,13,14)(H,20,21,22)/t5-,6+/m1/s1.
What are the key properties of [(2S,5R)-2-[N-[2-(diaminomethylideneamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[N-[2-(diaminomethylideneamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 363.36 g/mol, XLogP of -2.64, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[N-[2-(diaminomethylideneamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 170348492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).