bis(2-carbamoyl-3,4-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate

C18H24N6O8S — CID 142767177

IUPACbis(2-carbamoyl-3,4-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate
SMILESCC1=C(C)C2CN(C(=O)N2OS(=O)(=O)ON2C(=O)N3CC2C(C)=C(C)C3C(N)=O)C1C(N)=O
InChIInChI=1S/C18H24N6O8S/c1-7-9(3)13(15(19)25)21-5-11(7)23(17(21)27)31-33(29,30)32-24-12-6-22(18(24)28)14(16(20)26)10(4)8(12)2/h11-14H,5-6H2,1-4H3,(H2,19,25)(H2,20,26)
InChIKeyPFLXVGDJEFHRRI-UHFFFAOYSA-N
MW484.49 g/mol
LogP-1.29
Rot. Bonds6

About bis(2-carbamoyl-3,4-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate

bis(2-carbamoyl-3,4-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate (PubChem CID 142767177) has the molecular formula C18H24N6O8S and a molecular weight of 484.49 g/mol. Its IUPAC name is bis(2-carbamoyl-3,4-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate.

Molecular Properties

Compound Namebis(2-carbamoyl-3,4-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate
PubChem CID142767177
Molecular FormulaC18H24N6O8S
Molecular Weight484.49 g/mol
Exact Mass484.14
IUPAC Namebis(2-carbamoyl-3,4-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate
SMILESCC1=C(C)C2CN(C(=O)N2OS(=O)(=O)ON2C(=O)N3CC2C(C)=C(C)C3C(N)=O)C1C(N)=O
InChIInChI=1S/C18H24N6O8S/c1-7-9(3)13(15(19)25)21-5-11(7)23(17(21)27)31-33(29,30)32-24-12-6-22(18(24)28)14(16(20)26)10(4)8(12)2/h11-14H,5-6H2,1-4H3,(H2,19,25)(H2,20,26)
InChIKeyPFLXVGDJEFHRRI-UHFFFAOYSA-N
XLogP-1.29
TPSA185.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 5-1.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis(2-carbamoyl-3,4-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) 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

bis[2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 142767167
[(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 172676096
bis[(1R,7S)-7-[(Z)-N'-hydroxycarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate
CID 135376195
4-methyl-9-oxo-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 69373787
[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate
CID 147350837
bis(2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate
CID 142767170
(4,7-dicarbamoyl-9-oxo-5-phenyl-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undec-2(6)-en-10-yl) hydrogen sulfate
CID 69150341
sodium [(2S,5S)-2-carbamoyl-3-ethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 71765689
ethyl (1R,11S)-13-oxo-14-sulfooxy-3-thia-12,14-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraene-11-carboxylate
CID 146313388
sodium [(2S,5S)-2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 71767738
(1S,8R)-4-(ethylcarbamoyloxy)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
CID 69149481
CID 172717444
CID 172717444

Frequently Asked Questions

What is the IUPAC name of bis(2-carbamoyl-3,4-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate?
The IUPAC name of bis(2-carbamoyl-3,4-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate (CID 142767177) is bis(2-carbamoyl-3,4-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate.
What is the SMILES notation for bis(2-carbamoyl-3,4-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate?
The canonical SMILES for bis(2-carbamoyl-3,4-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate is CC1=C(C)C2CN(C(=O)N2OS(=O)(=O)ON2C(=O)N3CC2C(C)=C(C)C3C(N)=O)C1C(N)=O.
What is the InChIKey of bis(2-carbamoyl-3,4-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate?
The InChIKey is PFLXVGDJEFHRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O8S/c1-7-9(3)13(15(19)25)21-5-11(7)23(17(21)27)31-33(29,30)32-24-12-6-22(18(24)28)14(16(20)26)10(4)8(12)2/h11-14H,5-6H2,1-4H3,(H2,19,25)(H2,20,26).
What are the key properties of bis(2-carbamoyl-3,4-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate?
bis(2-carbamoyl-3,4-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate has a molecular weight of 484.49 g/mol, XLogP of -1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-carbamoyl-3,4-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate is sourced from PubChem (CID 142767177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).