bis[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoyl]-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate

C28H30N8O12S — CID 142767182

IUPACbis[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoyl]-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILESCC1=CC(C(=O)NCc2cc(=O)c(O)c[nH]2)N2CC1N(OS(=O)(=O)ON1C(=O)N3CC1C(C)=CC3C(=O)NCc1cc(=O)c(O)c[nH]1)C2=O
InChIInChI=1S/C28H30N8O12S/c1-13-3-17(25(41)31-7-15-5-21(37)23(39)9-29-15)33-11-19(13)35(27(33)43)47-49(45,46)48-36-20-12-34(28(36)44)18(4-14(20)2)26(42)32-8-16-6-22(38)24(40)10-30-16/h3-6,9-10,17-20,39-40H,7-8,11-12H2,1-2H3,(H,29,37)(H,30,38)(H,31,41)(H,32,42)
InChIKeyREOWUGAYPLQWFF-UHFFFAOYSA-N
MW702.66 g/mol
LogP-1.62
Rot. Bonds10

About bis[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoyl]-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate

bis[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoyl]-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (PubChem CID 142767182) has the molecular formula C28H30N8O12S and a molecular weight of 702.66 g/mol. Its IUPAC name is bis[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoyl]-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate.

Molecular Properties

Compound Namebis[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoyl]-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
PubChem CID142767182
Molecular FormulaC28H30N8O12S
Molecular Weight702.66 g/mol
Exact Mass702.17
IUPAC Namebis[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoyl]-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILESCC1=CC(C(=O)NCc2cc(=O)c(O)c[nH]2)N2CC1N(OS(=O)(=O)ON1C(=O)N3CC1C(C)=CC3C(=O)NCc1cc(=O)c(O)c[nH]1)C2=O
InChIInChI=1S/C28H30N8O12S/c1-13-3-17(25(41)31-7-15-5-21(37)23(39)9-29-15)33-11-19(13)35(27(33)43)47-49(45,46)48-36-20-12-34(28(36)44)18(4-14(20)2)26(42)32-8-16-6-22(38)24(40)10-30-16/h3-6,9-10,17-20,39-40H,7-8,11-12H2,1-2H3,(H,29,37)(H,30,38)(H,31,41)(H,32,42)
InChIKeyREOWUGAYPLQWFF-UHFFFAOYSA-N
XLogP-1.62
TPSA264.08 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.66
LogP ≤ 5-1.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze bis[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoyl]-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate with MolForge

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Related Compounds

sodium (2S,5R)-N-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl]-4-methyl-7-oxo-1-aza-6-azanidabicyclo[3.2.1]oct-3-ene-2-carboxamide
CID 153407126
bis(2-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate
CID 142767170
tert-butyl N-[2-[[(2S,5R)-4-methyl-7-oxo-6-[triphenyl-[(E)-prop-1-enyl]-λ5-phosphanyl]oxysulfonyloxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]ethyl]carbamate
CID 140709751
bis[2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 142767167
bis(2-carbamoyl-3,4-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate
CID 142767177
sodium [(2S,5S)-2-carbamoyl-4-(methoxymethyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 71767738
ethyl 2-[[(2S,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2,2-difluoroacetate
CID 134348097
(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
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-cyano-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;phosphanyl-[(E)-prop-1-enyl]phosphane
CID 158599142
[(2S,5R)-2-[[(2S)-azetidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
CID 148647921
[(2R,5S)-2-ethyl-4,7-dioxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 134371607

Frequently Asked Questions

What is the IUPAC name of bis[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoyl]-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The IUPAC name of bis[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoyl]-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (CID 142767182) is bis[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoyl]-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate.
What is the SMILES notation for bis[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoyl]-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The canonical SMILES for bis[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoyl]-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is CC1=CC(C(=O)NCc2cc(=O)c(O)c[nH]2)N2CC1N(OS(=O)(=O)ON1C(=O)N3CC1C(C)=CC3C(=O)NCc1cc(=O)c(O)c[nH]1)C2=O.
What is the InChIKey of bis[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoyl]-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The InChIKey is REOWUGAYPLQWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O12S/c1-13-3-17(25(41)31-7-15-5-21(37)23(39)9-29-15)33-11-19(13)35(27(33)43)47-49(45,46)48-36-20-12-34(28(36)44)18(4-14(20)2)26(42)32-8-16-6-22(38)24(40)10-30-16/h3-6,9-10,17-20,39-40H,7-8,11-12H2,1-2H3,(H,29,37)(H,30,38)(H,31,41)(H,32,42).
What are the key properties of bis[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoyl]-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
bis[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoyl]-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate has a molecular weight of 702.66 g/mol, XLogP of -1.62, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoyl]-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is sourced from PubChem (CID 142767182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).