(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

C30H28N4O12S — CID 70928238

About (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

(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 (PubChem CID 70928238) has the molecular formula C30H28N4O12S and a molecular weight of 668.64 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 70928238
• Molecular Formula: C30H28N4O12S
• Molecular Weight: 668.64 g/mol
• Exact Mass: 668.14
• IUPAC Name: (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
• SMILES: C[C@]1(COC(=O)NCc2ccc(O)c(O)c2)[C@H](C(=O)O)N2C(=O)/C(=C/c3cc(C(=O)NCc4ccc(O)c(O)c4)ccn3)C2S1(=O)=O
• InChI: InChI=1S/C30H28N4O12S/c1-30(14-46-29(43)33-13-16-3-5-21(36)23(38)9-16)24(28(41)42)34-26(40)19(27(34)47(30,44)45)11-18-10-17(6-7-31-18)25(39)32-12-15-2-4-20(35)22(37)8-15/h2-11,24,27,35-38H,12-14H2,1H3,(H,32,39)(H,33,43)(H,41,42)/b19-11-/t24-,27?,30-/m0/s1
• InChIKey: WVBNIMPKDDPWED-KYNMHAHVSA-N
• XLogP: 0.95
• TPSA: 252.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.64
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@]1(COC(=O)NCc2ccc(O)c(O)c2)[C@H](C(=O)O)N2C(=O)/C(=C/c3cc(C(=O)NCc4ccc(O)c(O)c4)ccn3)C2S1(=O)=O.

What is the InChIKey of (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?

The InChIKey is WVBNIMPKDDPWED-KYNMHAHVSA-N. The full InChI is InChI=1S/C30H28N4O12S/c1-30(14-46-29(43)33-13-16-3-5-21(36)23(38)9-16)24(28(41)42)34-26(40)19(27(34)47(30,44)45)11-18-10-17(6-7-31-18)25(39)32-12-15-2-4-20(35)22(37)8-15/h2-11,24,27,35-38H,12-14H2,1H3,(H,32,39)(H,33,43)(H,41,42)/b19-11-/t24-,27?,30-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 668.64 g/mol, XLogP of 0.95, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 70928238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).