[(2S,5R)-7-oxo-2-[[(2R,4R)-4-(thiomorpholin-1-ium-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

C17H29N5O7S2 — CID 172768635

IUPAC[(2S,5R)-7-oxo-2-[[(2R,4R)-4-(thiomorpholin-1-ium-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C(NOC[C@H]1C[C@@H](C[S+]2CCNCC2)CN1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-]
InChIInChI=1S/C17H29N5O7S2/c23-16(15-2-1-14-9-21(15)17(24)22(14)29-31(25,26)27)20-28-10-13-7-12(8-19-13)11-30-5-3-18-4-6-30/h12-15,18-19H,1-11H2,(H-,20,23,25,26,27)/t12-,13-,14-,15+/m1/s1
InChIKeyMQPUIXHRTLRIQE-TUVASFSCSA-N
MW479.58 g/mol
LogP-2.11
Rot. Bonds8

About [(2S,5R)-7-oxo-2-[[(2R,4R)-4-(thiomorpholin-1-ium-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

[(2S,5R)-7-oxo-2-[[(2R,4R)-4-(thiomorpholin-1-ium-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 172768635) has the molecular formula C17H29N5O7S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is [(2S,5R)-7-oxo-2-[[(2R,4R)-4-(thiomorpholin-1-ium-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Name[(2S,5R)-7-oxo-2-[[(2R,4R)-4-(thiomorpholin-1-ium-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID172768635
Molecular FormulaC17H29N5O7S2
Molecular Weight479.58 g/mol
Exact Mass479.15
IUPAC Name[(2S,5R)-7-oxo-2-[[(2R,4R)-4-(thiomorpholin-1-ium-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C(NOC[C@H]1C[C@@H](C[S+]2CCNCC2)CN1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-]
InChIInChI=1S/C17H29N5O7S2/c23-16(15-2-1-14-9-21(15)17(24)22(14)29-31(25,26)27)20-28-10-13-7-12(8-19-13)11-30-5-3-18-4-6-30/h12-15,18-19H,1-11H2,(H-,20,23,25,26,27)/t12-,13-,14-,15+/m1/s1
InChIKeyMQPUIXHRTLRIQE-TUVASFSCSA-N
XLogP-2.11
TPSA152.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 5-2.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[7-oxo-2-[[(2R,4S)-4-(sulfanylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047234
[7-oxo-2-[[(2S,4S)-4-(piperazin-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047299
[2-[[(2R,4S)-4-(fluoromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047283
[2-[[(2S,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047263
[(2S,5R)-7-oxo-2-[[(2R,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 137407566
[2-[[(2R,4S)-4-(cyanomethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047274
sodium [(2S,5R)-7-oxo-2-[[(2S,4S)-4-(triazol-2-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 162052922
sodium [(2S,5R)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 73386860
[2-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047262
[2-[[(2R,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite
CID 164852219
[7-oxo-2-[[(2S,4S)-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047292
[2-[[(2R,4S)-4-(fluoromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite
CID 164852180

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-7-oxo-2-[[(2R,4R)-4-(thiomorpholin-1-ium-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of [(2S,5R)-7-oxo-2-[[(2R,4R)-4-(thiomorpholin-1-ium-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 172768635) is [(2S,5R)-7-oxo-2-[[(2R,4R)-4-(thiomorpholin-1-ium-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for [(2S,5R)-7-oxo-2-[[(2R,4R)-4-(thiomorpholin-1-ium-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for [(2S,5R)-7-oxo-2-[[(2R,4R)-4-(thiomorpholin-1-ium-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is O=C(NOC[C@H]1C[C@@H](C[S+]2CCNCC2)CN1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].
What is the InChIKey of [(2S,5R)-7-oxo-2-[[(2R,4R)-4-(thiomorpholin-1-ium-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is MQPUIXHRTLRIQE-TUVASFSCSA-N. The full InChI is InChI=1S/C17H29N5O7S2/c23-16(15-2-1-14-9-21(15)17(24)22(14)29-31(25,26)27)20-28-10-13-7-12(8-19-13)11-30-5-3-18-4-6-30/h12-15,18-19H,1-11H2,(H-,20,23,25,26,27)/t12-,13-,14-,15+/m1/s1.
What are the key properties of [(2S,5R)-7-oxo-2-[[(2R,4R)-4-(thiomorpholin-1-ium-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
[(2S,5R)-7-oxo-2-[[(2R,4R)-4-(thiomorpholin-1-ium-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 479.58 g/mol, XLogP of -2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-7-oxo-2-[[(2R,4R)-4-(thiomorpholin-1-ium-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 172768635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).