bis[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] benzene-1,4-dicarboxylate

C26H28N2O14S2 — CID 70471233

About bis[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] benzene-1,4-dicarboxylate

bis[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] benzene-1,4-dicarboxylate (PubChem CID 70471233) has the molecular formula C26H28N2O14S2 and a molecular weight of 656.64 g/mol. Its IUPAC name is bis[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: bis[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] benzene-1,4-dicarboxylate
• PubChem CID: 70471233
• Molecular Formula: C26H28N2O14S2
• Molecular Weight: 656.64 g/mol
• Exact Mass: 656.10
• IUPAC Name: bis[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] benzene-1,4-dicarboxylate
• SMILES: CC1(C)[C@H](C(=O)OCOC(=O)c2ccc(C(=O)OCOC(=O)[C@@H]3N4C(=O)C[C@H]4S(=O)(=O)C3(C)C)cc2)N2C(=O)C[C@H]2S1(=O)=O
• InChI: InChI=1S/C26H28N2O14S2/c1-25(2)19(27-15(29)9-17(27)43(25,35)36)23(33)41-11-39-21(31)13-5-7-14(8-6-13)22(32)40-12-42-24(34)20-26(3,4)44(37,38)18-10-16(30)28(18)20/h5-8,17-20H,9-12H2,1-4H3/t17-,18-,19+,20+/m1/s1
• InChIKey: XSRIFPVSEGCFAF-ZRNYENFQSA-N
• XLogP: -0.73
• TPSA: 214.10 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.64
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] benzene-1,4-dicarboxylate?

The IUPAC name of bis[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] benzene-1,4-dicarboxylate (CID 70471233) is bis[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] benzene-1,4-dicarboxylate.

What is the SMILES notation for bis[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] benzene-1,4-dicarboxylate?

The canonical SMILES for bis[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] benzene-1,4-dicarboxylate is CC1(C)[C@H](C(=O)OCOC(=O)c2ccc(C(=O)OCOC(=O)[C@@H]3N4C(=O)C[C@H]4S(=O)(=O)C3(C)C)cc2)N2C(=O)C[C@H]2S1(=O)=O.

What is the InChIKey of bis[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] benzene-1,4-dicarboxylate?

The InChIKey is XSRIFPVSEGCFAF-ZRNYENFQSA-N. The full InChI is InChI=1S/C26H28N2O14S2/c1-25(2)19(27-15(29)9-17(27)43(25,35)36)23(33)41-11-39-21(31)13-5-7-14(8-6-13)22(32)40-12-42-24(34)20-26(3,4)44(37,38)18-10-16(30)28(18)20/h5-8,17-20H,9-12H2,1-4H3/t17-,18-,19+,20+/m1/s1.

What are the key properties of bis[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] benzene-1,4-dicarboxylate?

bis[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] benzene-1,4-dicarboxylate has a molecular weight of 656.64 g/mol, XLogP of -0.73, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 70471233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).