[(2S,5R)-2-[amino-[2-(2-amino-1,3-thiazol-4-yl)acetyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C12H16N6O7S2 — CID 160606170

IUPAC[(2S,5R)-2-[amino-[2-(2-amino-1,3-thiazol-4-yl)acetyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNc1nc(CC(=O)N(N)C(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)cs1
InChIInChI=1S/C12H16N6O7S2/c13-11-15-6(5-26-11)3-9(19)17(14)10(20)8-2-1-7-4-16(8)12(21)18(7)25-27(22,23)24/h5,7-8H,1-4,14H2,(H2,13,15)(H,22,23,24)/t7-,8+/m1/s1
InChIKeyREWXXDFHPGWHNX-SFYZADRCSA-N
MW420.43 g/mol
LogP-1.50
Rot. Bonds5

About [(2S,5R)-2-[amino-[2-(2-amino-1,3-thiazol-4-yl)acetyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[amino-[2-(2-amino-1,3-thiazol-4-yl)acetyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 160606170) has the molecular formula C12H16N6O7S2 and a molecular weight of 420.43 g/mol. Its IUPAC name is [(2S,5R)-2-[amino-[2-(2-amino-1,3-thiazol-4-yl)acetyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[amino-[2-(2-amino-1,3-thiazol-4-yl)acetyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID160606170
Molecular FormulaC12H16N6O7S2
Molecular Weight420.43 g/mol
Exact Mass420.05
IUPAC Name[(2S,5R)-2-[amino-[2-(2-amino-1,3-thiazol-4-yl)acetyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNc1nc(CC(=O)N(N)C(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)cs1
InChIInChI=1S/C12H16N6O7S2/c13-11-15-6(5-26-11)3-9(19)17(14)10(20)8-2-1-7-4-16(8)12(21)18(7)25-27(22,23)24/h5,7-8H,1-4,14H2,(H2,13,15)(H,22,23,24)/t7-,8+/m1/s1
InChIKeyREWXXDFHPGWHNX-SFYZADRCSA-N
XLogP-1.50
TPSA189.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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[2-[acetyl(amino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
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[(2S,5R)-2-[amino-(2,2,2-trifluoroacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140934836
[(2S,5R)-2-[amino(benzoyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221327
[(2S,5R)-2-[(Z)-N'-[(2-amino-1,3-thiazol-4-yl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441220
[2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140934784
[2-[N'-[(2-amino-1,3-thiazol-4-yl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229591
[(2S,5R)-2-[amino-(3-aminocyclobutanecarbonyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221216
[2-[amino(2-methylbutanoyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221068
[(2R,5R)-2-[amino-[(2S,4S)-4-(triazol-2-yl)pyrrolidine-2-carbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 152528681
[(2S,5R)-2-[amino-(1-methylpyrrolidine-2-carbonyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 160892506
[(2S,5R)-2-[amino-[3-(methylamino)cyclobutanecarbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221409

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[amino-[2-(2-amino-1,3-thiazol-4-yl)acetyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[amino-[2-(2-amino-1,3-thiazol-4-yl)acetyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 160606170) is [(2S,5R)-2-[amino-[2-(2-amino-1,3-thiazol-4-yl)acetyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[amino-[2-(2-amino-1,3-thiazol-4-yl)acetyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[amino-[2-(2-amino-1,3-thiazol-4-yl)acetyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is Nc1nc(CC(=O)N(N)C(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)cs1.
What is the InChIKey of [(2S,5R)-2-[amino-[2-(2-amino-1,3-thiazol-4-yl)acetyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is REWXXDFHPGWHNX-SFYZADRCSA-N. The full InChI is InChI=1S/C12H16N6O7S2/c13-11-15-6(5-26-11)3-9(19)17(14)10(20)8-2-1-7-4-16(8)12(21)18(7)25-27(22,23)24/h5,7-8H,1-4,14H2,(H2,13,15)(H,22,23,24)/t7-,8+/m1/s1.
What are the key properties of [(2S,5R)-2-[amino-[2-(2-amino-1,3-thiazol-4-yl)acetyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[amino-[2-(2-amino-1,3-thiazol-4-yl)acetyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 420.43 g/mol, XLogP of -1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[amino-[2-(2-amino-1,3-thiazol-4-yl)acetyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 160606170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).