(2S,5R)-6-hydroxy-N-(3-methyl-2-oxobutyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-2-[(3-methyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C24H38N6O11S — CID 157448377

IUPAC(2S,5R)-6-hydroxy-N-(3-methyl-2-oxobutyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-2-[(3-methyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCC(C)C(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O.CC(C)C(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H19N3O7S.C12H19N3O4/c1-7(2)10(16)5-13-11(17)9-4-3-8-6-14(9)12(18)15(8)22-23(19,20)21;1-7(2)10(16)5-13-11(17)9-4-3-8-6-14(9)12(18)15(8)19/h7-9H,3-6H2,1-2H3,(H,13,17)(H,19,20,21);7-9,19H,3-6H2,1-2H3,(H,13,17)/t2*8-,9+/m11/s1
InChIKeyBSMPPGXCFTYPEY-MJPUFILASA-N
MW618.67 g/mol
LogP-0.68
Rot. Bonds10

About (2S,5R)-6-hydroxy-N-(3-methyl-2-oxobutyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-2-[(3-methyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

(2S,5R)-6-hydroxy-N-(3-methyl-2-oxobutyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-2-[(3-methyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 157448377) has the molecular formula C24H38N6O11S and a molecular weight of 618.67 g/mol. Its IUPAC name is (2S,5R)-6-hydroxy-N-(3-methyl-2-oxobutyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-2-[(3-methyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name(2S,5R)-6-hydroxy-N-(3-methyl-2-oxobutyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-2-[(3-methyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID157448377
Molecular FormulaC24H38N6O11S
Molecular Weight618.67 g/mol
Exact Mass618.23
IUPAC Name(2S,5R)-6-hydroxy-N-(3-methyl-2-oxobutyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-2-[(3-methyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCC(C)C(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O.CC(C)C(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H19N3O7S.C12H19N3O4/c1-7(2)10(16)5-13-11(17)9-4-3-8-6-14(9)12(18)15(8)22-23(19,20)21;1-7(2)10(16)5-13-11(17)9-4-3-8-6-14(9)12(18)15(8)19/h7-9H,3-6H2,1-2H3,(H,13,17)(H,19,20,21);7-9,19H,3-6H2,1-2H3,(H,13,17)/t2*8-,9+/m11/s1
InChIKeyBSMPPGXCFTYPEY-MJPUFILASA-N
XLogP-0.68
TPSA223.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.67
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,5R)-6-hydroxy-N-(3-methyl-2-oxobutyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-2-[(3-methyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate with MolForge

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Related Compounds

[(2S,5R)-2-[[(3S)-3-imidazol-1-yl-2-oxobutyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 158920673
[(2S,5S)-7-oxo-2-(propylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174031772
[(2S,5R)-7-oxo-2-(phenacylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 149001630
[(2S,5R)-7-oxo-2-[(2-oxo-2-pyrrolidin-3-ylethyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 158463172
[(2S,5R)-2-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427031
(2S,5R)-6-hydroxy-N-(methylsulfonylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 158519234
[2-(azetidin-3-yloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90220079
[(2S,5R)-2-[[acetyl(ethyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[ethyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(3-methyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[methyl(propanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-oxobutylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino] acetate
CID 158166830
[(2S)-2-[(2-methylhexanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90320659
[(2S,5R)-2-[[3-methyl-2-(methylamino)butoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86268925
[(2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90320574
[(2S)-2-[2-(2-methylpropylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 118086815

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-hydroxy-N-(3-methyl-2-oxobutyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-2-[(3-methyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of (2S,5R)-6-hydroxy-N-(3-methyl-2-oxobutyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-2-[(3-methyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 157448377) is (2S,5R)-6-hydroxy-N-(3-methyl-2-oxobutyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-2-[(3-methyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for (2S,5R)-6-hydroxy-N-(3-methyl-2-oxobutyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-2-[(3-methyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for (2S,5R)-6-hydroxy-N-(3-methyl-2-oxobutyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-2-[(3-methyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CC(C)C(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O.CC(C)C(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of (2S,5R)-6-hydroxy-N-(3-methyl-2-oxobutyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-2-[(3-methyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is BSMPPGXCFTYPEY-MJPUFILASA-N. The full InChI is InChI=1S/C12H19N3O7S.C12H19N3O4/c1-7(2)10(16)5-13-11(17)9-4-3-8-6-14(9)12(18)15(8)22-23(19,20)21;1-7(2)10(16)5-13-11(17)9-4-3-8-6-14(9)12(18)15(8)19/h7-9H,3-6H2,1-2H3,(H,13,17)(H,19,20,21);7-9,19H,3-6H2,1-2H3,(H,13,17)/t2*8-,9+/m11/s1.
What are the key properties of (2S,5R)-6-hydroxy-N-(3-methyl-2-oxobutyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-2-[(3-methyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
(2S,5R)-6-hydroxy-N-(3-methyl-2-oxobutyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-2-[(3-methyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 618.67 g/mol, XLogP of -0.68, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-hydroxy-N-(3-methyl-2-oxobutyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-2-[(3-methyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 157448377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).