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

C12H18N4O7S — CID 78426187

IUPAC[(2S,5R)-2-[[(2-cyclopropylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(CC1CC1)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H18N4O7S/c17-10(5-7-1-2-7)13-14-11(18)9-4-3-8-6-15(9)12(19)16(8)23-24(20,21)22/h7-9H,1-6H2,(H,13,17)(H,14,18)(H,20,21,22)/t8-,9+/m1/s1
InChIKeyXJVMNVBNYXGRLY-BDAKNGLRSA-N
MW362.36 g/mol
LogP-1.06
Rot. Bonds5

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

[(2S,5R)-2-[[(2-cyclopropylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 78426187) has the molecular formula C12H18N4O7S and a molecular weight of 362.36 g/mol. Its IUPAC name is [(2S,5R)-2-[[(2-cyclopropylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[[(2-cyclopropylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID78426187
Molecular FormulaC12H18N4O7S
Molecular Weight362.36 g/mol
Exact Mass362.09
IUPAC Name[(2S,5R)-2-[[(2-cyclopropylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(CC1CC1)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H18N4O7S/c17-10(5-7-1-2-7)13-14-11(18)9-4-3-8-6-15(9)12(19)16(8)23-24(20,21)22/h7-9H,1-6H2,(H,13,17)(H,14,18)(H,20,21,22)/t8-,9+/m1/s1
InChIKeyXJVMNVBNYXGRLY-BDAKNGLRSA-N
XLogP-1.06
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

[(2S)-7-oxo-2-[[(2-piperidin-2-ylacetyl)amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90228580
[(2S)-2-[(2,2-dimethylpropanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90228549
[(2R,5R)-7-oxo-2-[(pyrrolidine-1-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 141465927
[(2R,5S)-2-[(azetidine-3-carbonylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724591
[(2R,5S)-7-oxo-2-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86694032
[(2R,5S)-7-oxo-2-[(thiane-4-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724634
[(2R,5S)-2-[[(1,1-dioxothiane-4-carbonyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724636
[(2S,5R)-2-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427031
[2-[[(1-methylpyrrolidine-2-carbonyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221112
[(2S,5R)-2-[[[2-[5-(2-amino-2-oxoethyl)tetrazol-1-yl]acetyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 135344117
[(5R)-7-oxo-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123258633
[(5R)-7-oxo-2-[(pyrrolidine-3-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123783512

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[[(2-cyclopropylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[[(2-cyclopropylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 78426187) is [(2S,5R)-2-[[(2-cyclopropylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[[(2-cyclopropylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[[(2-cyclopropylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(CC1CC1)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[[(2-cyclopropylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is XJVMNVBNYXGRLY-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H18N4O7S/c17-10(5-7-1-2-7)13-14-11(18)9-4-3-8-6-15(9)12(19)16(8)23-24(20,21)22/h7-9H,1-6H2,(H,13,17)(H,14,18)(H,20,21,22)/t8-,9+/m1/s1.
What are the key properties of [(2S,5R)-2-[[(2-cyclopropylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[[(2-cyclopropylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 362.36 g/mol, XLogP of -1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[[(2-cyclopropylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 78426187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).