[(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(N-methylanilino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C27H34N8O12S2 — CID 161498177

IUPAC[(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(N-methylanilino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCN(NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)c1ccccc1.O=C(NNc1ccccc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H18N4O6S.C13H16N4O6S/c1-16(10-5-3-2-4-6-10)15-13(19)12-8-7-11-9-17(12)14(20)18(11)24-25(21,22)23;18-12(15-14-9-4-2-1-3-5-9)11-7-6-10-8-16(11)13(19)17(10)23-24(20,21)22/h2-6,11-12H,7-9H2,1H3,(H,15,19)(H,21,22,23);1-5,10-11,14H,6-8H2,(H,15,18)(H,20,21,22)/t11-,12+;10-,11+/m11/s1
InChIKeyWGMJSDYLMMIERO-FRFSKTEMSA-N
MW726.75 g/mol
LogP0.29
Rot. Bonds10

About [(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(N-methylanilino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(N-methylanilino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 161498177) has the molecular formula C27H34N8O12S2 and a molecular weight of 726.75 g/mol. Its IUPAC name is [(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(N-methylanilino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(N-methylanilino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID161498177
Molecular FormulaC27H34N8O12S2
Molecular Weight726.75 g/mol
Exact Mass726.17
IUPAC Name[(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(N-methylanilino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCN(NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)c1ccccc1.O=C(NNc1ccccc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H18N4O6S.C13H16N4O6S/c1-16(10-5-3-2-4-6-10)15-13(19)12-8-7-11-9-17(12)14(20)18(11)24-25(21,22)23;18-12(15-14-9-4-2-1-3-5-9)11-7-6-10-8-16(11)13(19)17(10)23-24(20,21)22/h2-6,11-12H,7-9H2,1H3,(H,15,19)(H,21,22,23);1-5,10-11,14H,6-8H2,(H,15,18)(H,20,21,22)/t11-,12+;10-,11+/m11/s1
InChIKeyWGMJSDYLMMIERO-FRFSKTEMSA-N
XLogP0.29
TPSA247.77 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.75
LogP ≤ 50.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(N-methylanilino)carbamoyl]-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-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427804
[(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78426887
[(2R,5S)-2-[[(2-amino-2-phenylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724592
[(2S)-2-[[(1R)-2-anilino-2-oxo-1-phenylethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166570989
[(2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90320574
[(2S,5R)-7-oxo-2-(phenacylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 149001630
[(2S)-2-[(2,2-dimethylpropanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90228549
[(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
(2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694033
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(N-methylanilino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(N-methylanilino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 161498177) is [(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(N-methylanilino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(N-methylanilino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(N-methylanilino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CN(NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)c1ccccc1.O=C(NNc1ccccc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(N-methylanilino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is WGMJSDYLMMIERO-FRFSKTEMSA-N. The full InChI is InChI=1S/C14H18N4O6S.C13H16N4O6S/c1-16(10-5-3-2-4-6-10)15-13(19)12-8-7-11-9-17(12)14(20)18(11)24-25(21,22)23;18-12(15-14-9-4-2-1-3-5-9)11-7-6-10-8-16(11)13(19)17(10)23-24(20,21)22/h2-6,11-12H,7-9H2,1H3,(H,15,19)(H,21,22,23);1-5,10-11,14H,6-8H2,(H,15,18)(H,20,21,22)/t11-,12+;10-,11+/m11/s1.
What are the key properties of [(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(N-methylanilino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(N-methylanilino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 726.75 g/mol, XLogP of 0.29, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[(N-methylanilino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 161498177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).