[(2S,5R)-2-[formyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]sulfonylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C12H20N4O10S3 — CID 175844316

IUPAC[(2S,5R)-2-[formyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]sulfonylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCS(=O)(=O)N1CC[C@H](S(=O)(=O)N(C=O)[C@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)C1
InChIInChI=1S/C12H20N4O10S3/c1-27(19,20)13-5-4-10(7-13)28(21,22)15(8-17)11-3-2-9-6-14(11)12(18)16(9)26-29(23,24)25/h8-11H,2-7H2,1H3,(H,23,24,25)/t9-,10+,11+/m1/s1
InChIKeyNYYYDDHRCARSDA-VWYCJHECSA-N
MW476.51 g/mol
LogP-2.23
Rot. Bonds7

About [(2S,5R)-2-[formyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]sulfonylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[formyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]sulfonylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 175844316) has the molecular formula C12H20N4O10S3 and a molecular weight of 476.51 g/mol. Its IUPAC name is [(2S,5R)-2-[formyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]sulfonylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[formyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]sulfonylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID175844316
Molecular FormulaC12H20N4O10S3
Molecular Weight476.51 g/mol
Exact Mass476.03
IUPAC Name[(2S,5R)-2-[formyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]sulfonylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCS(=O)(=O)N1CC[C@H](S(=O)(=O)N(C=O)[C@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)C1
InChIInChI=1S/C12H20N4O10S3/c1-27(19,20)13-5-4-10(7-13)28(21,22)15(8-17)11-3-2-9-6-14(11)12(18)16(9)26-29(23,24)25/h8-11H,2-7H2,1H3,(H,23,24,25)/t9-,10+,11+/m1/s1
InChIKeyNYYYDDHRCARSDA-VWYCJHECSA-N
XLogP-2.23
TPSA178.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 5-2.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,5R)-2-[formyl(2,2,2-trifluoroethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844311
[(2S,5R)-2-[ethylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844303
[(2S,5R)-2-[[(3S)-1-acetylpyrrolidin-3-yl]sulfonyl-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844304
[(2S,5R)-2-[formyl(2-piperazin-1-ylethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844306
[(2S,5R)-2-[formyl(2-piperidin-1-ylethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844307
[(2S,5R)-2-[formyl-[(3S)-1-methylpyrrolidin-3-yl]sulfonylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844309
[(2S,5R)-2-[[(3R)-1-acetylpyrrolidin-3-yl]sulfonyl-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844312
[(2S,5R)-2-[formyl-[(3R)-1-methylsulfonylpyrrolidin-3-yl]sulfonylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844313
[(2S,5R)-2-[formyl(propan-2-ylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844317
[(2S,5R)-2-[tert-butylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844318
sodium [(2S,5R)-2-[cyclopropylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 175844333
sodium [(2S,5R)-2-[ethylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 175844342

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[formyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]sulfonylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[formyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]sulfonylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 175844316) is [(2S,5R)-2-[formyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]sulfonylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[formyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]sulfonylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[formyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]sulfonylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CS(=O)(=O)N1CC[C@H](S(=O)(=O)N(C=O)[C@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)C1.
What is the InChIKey of [(2S,5R)-2-[formyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]sulfonylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is NYYYDDHRCARSDA-VWYCJHECSA-N. The full InChI is InChI=1S/C12H20N4O10S3/c1-27(19,20)13-5-4-10(7-13)28(21,22)15(8-17)11-3-2-9-6-14(11)12(18)16(9)26-29(23,24)25/h8-11H,2-7H2,1H3,(H,23,24,25)/t9-,10+,11+/m1/s1.
What are the key properties of [(2S,5R)-2-[formyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]sulfonylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[formyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]sulfonylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 476.51 g/mol, XLogP of -2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[formyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]sulfonylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 175844316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).