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

C22H21N3O8S — CID 44624479

IUPAC(2S,5R,6Z)-6-[[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)N2C(=O)/C(=C/c3cc(C(=O)NCc4ccc(O)c(O)c4)ccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C22H21N3O8S/c1-22(2)17(21(30)31)25-19(29)14(20(25)34(22,32)33)9-13-8-12(5-6-23-13)18(28)24-10-11-3-4-15(26)16(27)7-11/h3-9,17,20,26-27H,10H2,1-2H3,(H,24,28)(H,30,31)/b14-9-/t17-,20+/m0/s1
InChIKeyKYGXKZGXLJBYES-FSBBVQABSA-N
MW487.49 g/mol
LogP0.63
Rot. Bonds5

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

(2S,5R,6Z)-6-[[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 44624479) has the molecular formula C22H21N3O8S and a molecular weight of 487.49 g/mol. Its IUPAC name is (2S,5R,6Z)-6-[[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6Z)-6-[[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID44624479
Molecular FormulaC22H21N3O8S
Molecular Weight487.49 g/mol
Exact Mass487.10
IUPAC Name(2S,5R,6Z)-6-[[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)N2C(=O)/C(=C/c3cc(C(=O)NCc4ccc(O)c(O)c4)ccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C22H21N3O8S/c1-22(2)17(21(30)31)25-19(29)14(20(25)34(22,32)33)9-13-8-12(5-6-23-13)18(28)24-10-11-3-4-15(26)16(27)7-11/h3-9,17,20,26-27H,10H2,1-2H3,(H,24,28)(H,30,31)/b14-9-/t17-,20+/m0/s1
InChIKeyKYGXKZGXLJBYES-FSBBVQABSA-N
XLogP0.63
TPSA174.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,6Z)-3-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-6-[[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70928238
(2S,3R,5R)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 91261587
(2S,5R)-6-[[4-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 91451478
(2S,5R,6Z)-6-[(4-acetyl-2-pyridinyl)methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70928108
(2S,6Z)-6-[[4-[2-(2-aminoethyl)hydrazinyl]-2-pyridinyl]methylidene]-3-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70928230
benzhydryl (2S,5R)-6-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90906779
(2S,5R)-6-(isoquinolin-3-ylmethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 91398275
(2S,5R,6Z)-6-[[3-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 44624689
(2S,3R,5R)-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylic acid
CID 91481711
(2S,3R,5R,6Z)-3-formyl-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 44624985
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70481788
benzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 59142484

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6Z)-6-[[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6Z)-6-[[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 44624479) is (2S,5R,6Z)-6-[[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6Z)-6-[[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6Z)-6-[[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)[C@H](C(=O)O)N2C(=O)/C(=C/c3cc(C(=O)NCc4ccc(O)c(O)c4)ccn3)[C@H]2S1(=O)=O.
What is the InChIKey of (2S,5R,6Z)-6-[[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is KYGXKZGXLJBYES-FSBBVQABSA-N. The full InChI is InChI=1S/C22H21N3O8S/c1-22(2)17(21(30)31)25-19(29)14(20(25)34(22,32)33)9-13-8-12(5-6-23-13)18(28)24-10-11-3-4-15(26)16(27)7-11/h3-9,17,20,26-27H,10H2,1-2H3,(H,24,28)(H,30,31)/b14-9-/t17-,20+/m0/s1.
What are the key properties of (2S,5R,6Z)-6-[[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6Z)-6-[[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 487.49 g/mol, XLogP of 0.63, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6Z)-6-[[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 44624479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).