(2S,3R,5R,6Z)-3-(hydroxycarbamoyloxymethyl)-6-[[4-(hydroxycarbamoyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C16H16N4O10S — CID 44624007

IUPAC(2S,3R,5R,6Z)-3-(hydroxycarbamoyloxymethyl)-6-[[4-(hydroxycarbamoyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@]1(COC(=O)NO)[C@H](C(=O)O)N2C(=O)/C(=C/c3cc(C(=O)NO)ccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C16H16N4O10S/c1-16(6-30-15(25)19-27)10(14(23)24)20-12(22)9(13(20)31(16,28)29)5-8-4-7(2-3-17-8)11(21)18-26/h2-5,10,13,26-27H,6H2,1H3,(H,18,21)(H,19,25)(H,23,24)/b9-5-/t10-,13+,16-/m0/s1
InChIKeyMYMJAKRMRYLQMY-JYUCXGOZSA-N
MW456.39 g/mol
LogP-1.49
Rot. Bonds5

About (2S,3R,5R,6Z)-3-(hydroxycarbamoyloxymethyl)-6-[[4-(hydroxycarbamoyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3R,5R,6Z)-3-(hydroxycarbamoyloxymethyl)-6-[[4-(hydroxycarbamoyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 44624007) has the molecular formula C16H16N4O10S and a molecular weight of 456.39 g/mol. Its IUPAC name is (2S,3R,5R,6Z)-3-(hydroxycarbamoyloxymethyl)-6-[[4-(hydroxycarbamoyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,5R,6Z)-3-(hydroxycarbamoyloxymethyl)-6-[[4-(hydroxycarbamoyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID44624007
Molecular FormulaC16H16N4O10S
Molecular Weight456.39 g/mol
Exact Mass456.06
IUPAC Name(2S,3R,5R,6Z)-3-(hydroxycarbamoyloxymethyl)-6-[[4-(hydroxycarbamoyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@]1(COC(=O)NO)[C@H](C(=O)O)N2C(=O)/C(=C/c3cc(C(=O)NO)ccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C16H16N4O10S/c1-16(6-30-15(25)19-27)10(14(23)24)20-12(22)9(13(20)31(16,28)29)5-8-4-7(2-3-17-8)11(21)18-26/h2-5,10,13,26-27H,6H2,1H3,(H,18,21)(H,19,25)(H,23,24)/b9-5-/t10-,13+,16-/m0/s1
InChIKeyMYMJAKRMRYLQMY-JYUCXGOZSA-N
XLogP-1.49
TPSA212.53 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.39
LogP ≤ 5-1.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,6Z)-3-(hydroxycarbamoyloxymethyl)-6-[[4-(hydroxycarbamoyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3R,5R,6Z)-3-(hydroxycarbamoyloxymethyl)-6-[[4-(hydroxycarbamoyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 44624007) is (2S,3R,5R,6Z)-3-(hydroxycarbamoyloxymethyl)-6-[[4-(hydroxycarbamoyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,5R,6Z)-3-(hydroxycarbamoyloxymethyl)-6-[[4-(hydroxycarbamoyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3R,5R,6Z)-3-(hydroxycarbamoyloxymethyl)-6-[[4-(hydroxycarbamoyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@]1(COC(=O)NO)[C@H](C(=O)O)N2C(=O)/C(=C/c3cc(C(=O)NO)ccn3)[C@H]2S1(=O)=O.
What is the InChIKey of (2S,3R,5R,6Z)-3-(hydroxycarbamoyloxymethyl)-6-[[4-(hydroxycarbamoyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is MYMJAKRMRYLQMY-JYUCXGOZSA-N. The full InChI is InChI=1S/C16H16N4O10S/c1-16(6-30-15(25)19-27)10(14(23)24)20-12(22)9(13(20)31(16,28)29)5-8-4-7(2-3-17-8)11(21)18-26/h2-5,10,13,26-27H,6H2,1H3,(H,18,21)(H,19,25)(H,23,24)/b9-5-/t10-,13+,16-/m0/s1.
What are the key properties of (2S,3R,5R,6Z)-3-(hydroxycarbamoyloxymethyl)-6-[[4-(hydroxycarbamoyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3R,5R,6Z)-3-(hydroxycarbamoyloxymethyl)-6-[[4-(hydroxycarbamoyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 456.39 g/mol, XLogP of -1.49, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,6Z)-3-(hydroxycarbamoyloxymethyl)-6-[[4-(hydroxycarbamoyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 44624007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).