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

C16H17N3O8S — CID 44624279

IUPAC(2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@]1(COC(N)=O)[C@H](C(=O)O)N2C(=O)/C(=C/c3cc(CO)ccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C16H17N3O8S/c1-16(7-27-15(17)24)11(14(22)23)19-12(21)10(13(19)28(16,25)26)5-9-4-8(6-20)2-3-18-9/h2-5,11,13,20H,6-7H2,1H3,(H2,17,24)(H,22,23)/b10-5-/t11-,13+,16-/m0/s1
InChIKeyFMLRDJOGFROQRP-SFDFTNFMSA-N
MW411.39 g/mol
LogP-1.14
Rot. Bonds5

About (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-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-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 44624279) has the molecular formula C16H17N3O8S and a molecular weight of 411.39 g/mol. Its IUPAC name is (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-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-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID44624279
Molecular FormulaC16H17N3O8S
Molecular Weight411.39 g/mol
Exact Mass411.07
IUPAC Name(2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@]1(COC(N)=O)[C@H](C(=O)O)N2C(=O)/C(=C/c3cc(CO)ccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C16H17N3O8S/c1-16(7-27-15(17)24)11(14(22)23)19-12(21)10(13(19)28(16,25)26)5-9-4-8(6-20)2-3-18-9/h2-5,11,13,20H,6-7H2,1H3,(H2,17,24)(H,22,23)/b10-5-/t11-,13+,16-/m0/s1
InChIKeyFMLRDJOGFROQRP-SFDFTNFMSA-N
XLogP-1.14
TPSA177.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-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-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 44624279) is (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-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-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-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-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-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(N)=O)[C@H](C(=O)O)N2C(=O)/C(=C/c3cc(CO)ccn3)[C@H]2S1(=O)=O.
What is the InChIKey of (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is FMLRDJOGFROQRP-SFDFTNFMSA-N. The full InChI is InChI=1S/C16H17N3O8S/c1-16(7-27-15(17)24)11(14(22)23)19-12(21)10(13(19)28(16,25)26)5-9-4-8(6-20)2-3-18-9/h2-5,11,13,20H,6-7H2,1H3,(H2,17,24)(H,22,23)/b10-5-/t11-,13+,16-/m0/s1.
What are the key properties of (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-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-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-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 411.39 g/mol, XLogP of -1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-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 44624279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).