[(2S,5R)-2-[[(3S)-3-imidazol-1-yl-2-oxobutyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C14H19N5O7S — CID 158920673

IUPAC[(2S,5R)-2-[[(3S)-3-imidazol-1-yl-2-oxobutyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESC[C@@H](C(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)n1ccnc1
InChIInChI=1S/C14H19N5O7S/c1-9(17-5-4-15-8-17)12(20)6-16-13(21)11-3-2-10-7-18(11)14(22)19(10)26-27(23,24)25/h4-5,8-11H,2-3,6-7H2,1H3,(H,16,21)(H,23,24,25)/t9-,10+,11-/m0/s1
InChIKeyPAQISMPNQWNNEI-AXFHLTTASA-N
MW401.40 g/mol
LogP-0.87
Rot. Bonds7

About [(2S,5R)-2-[[(3S)-3-imidazol-1-yl-2-oxobutyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[[(3S)-3-imidazol-1-yl-2-oxobutyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 158920673) has the molecular formula C14H19N5O7S and a molecular weight of 401.40 g/mol. Its IUPAC name is [(2S,5R)-2-[[(3S)-3-imidazol-1-yl-2-oxobutyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[[(3S)-3-imidazol-1-yl-2-oxobutyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID158920673
Molecular FormulaC14H19N5O7S
Molecular Weight401.40 g/mol
Exact Mass401.10
IUPAC Name[(2S,5R)-2-[[(3S)-3-imidazol-1-yl-2-oxobutyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESC[C@@H](C(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)n1ccnc1
InChIInChI=1S/C14H19N5O7S/c1-9(17-5-4-15-8-17)12(20)6-16-13(21)11-3-2-10-7-18(11)14(22)19(10)26-27(23,24)25/h4-5,8-11H,2-3,6-7H2,1H3,(H,16,21)(H,23,24,25)/t9-,10+,11-/m0/s1
InChIKeyPAQISMPNQWNNEI-AXFHLTTASA-N
XLogP-0.87
TPSA151.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,5R)-2-[[(3S)-3-imidazol-1-yl-2-oxobutyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate with MolForge

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Related Compounds

methyl 2-imidazol-1-yl-3-oxo-3-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propanoate
CID 135344149
[(2S,5R)-2-[[2-[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]-2-oxoethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 159692929
[(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
[2-[N'-[2-(carbamoylamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174146579
[(2S,5R)-2-[[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 137407584
[(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
sodium [(2S,5R)-7-oxo-2-[[2-oxo-3-(triazol-2-yl)propyl]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 147552108
[(2S)-2-[(1-methylpyrazol-3-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90320567
[(2S,5R)-7-oxo-2-(1,3-thiazol-2-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 58530142
tert-butyl N-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamate;pyridine
CID 175932222

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[[(3S)-3-imidazol-1-yl-2-oxobutyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(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) is [(2S,5R)-2-[[(3S)-3-imidazol-1-yl-2-oxobutyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[[(3S)-3-imidazol-1-yl-2-oxobutyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[[(3S)-3-imidazol-1-yl-2-oxobutyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is C[C@@H](C(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)n1ccnc1.
What is the InChIKey of [(2S,5R)-2-[[(3S)-3-imidazol-1-yl-2-oxobutyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is PAQISMPNQWNNEI-AXFHLTTASA-N. The full InChI is InChI=1S/C14H19N5O7S/c1-9(17-5-4-15-8-17)12(20)6-16-13(21)11-3-2-10-7-18(11)14(22)19(10)26-27(23,24)25/h4-5,8-11H,2-3,6-7H2,1H3,(H,16,21)(H,23,24,25)/t9-,10+,11-/m0/s1.
What are the key properties of [(2S,5R)-2-[[(3S)-3-imidazol-1-yl-2-oxobutyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[[(3S)-3-imidazol-1-yl-2-oxobutyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 401.40 g/mol, XLogP of -0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[[(3S)-3-imidazol-1-yl-2-oxobutyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 158920673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).