2-O-[[(2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 3-O-methyl (2S,3R,5R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate

C26H30N4O12S2 — CID 70480624

About 2-O-[[(2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 3-O-methyl (2S,3R,5R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate

2-O-[[(2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 3-O-methyl (2S,3R,5R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate (PubChem CID 70480624) has the molecular formula C26H30N4O12S2 and a molecular weight of 654.68 g/mol. Its IUPAC name is 2-O-[[(2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 3-O-methyl (2S,3R,5R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-[[(2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 3-O-methyl (2S,3R,5R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
• PubChem CID: 70480624
• Molecular Formula: C26H30N4O12S2
• Molecular Weight: 654.68 g/mol
• Exact Mass: 654.13
• IUPAC Name: 2-O-[[(2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 3-O-methyl (2S,3R,5R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
• SMILES: COC(=O)[C@@]1(C)[C@H](C(=O)OCOC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)C(N)c4ccc(O)cc4)[C@H]3SC2(C)C)N2C(=O)C[C@H]2S1(=O)=O
• InChI: InChI=1S/C26H30N4O12S2/c1-25(2)17(30-20(34)16(21(30)43-25)28-19(33)15(27)11-5-7-12(31)8-6-11)22(35)41-10-42-23(36)18-26(3,24(37)40-4)44(38,39)14-9-13(32)29(14)18/h5-8,14-18,21,31H,9-10,27H2,1-4H3,(H,28,33)/t14-,15?,16-,17+,18+,21-,26-/m1/s1
• InChIKey: PNOFJRQJKUYLQO-NSRVGLFASA-N
• XLogP: -1.73
• TPSA: 229.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.68
LogP ≤ 5	-1.73
H-Bond Donors ≤ 5	3
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 2-O-[[(2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 3-O-methyl (2S,3R,5R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate?

The IUPAC name of 2-O-[[(2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 3-O-methyl (2S,3R,5R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate (CID 70480624) is 2-O-[[(2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 3-O-methyl (2S,3R,5R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate.

What is the SMILES notation for 2-O-[[(2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 3-O-methyl (2S,3R,5R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate?

The canonical SMILES for 2-O-[[(2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 3-O-methyl (2S,3R,5R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate is COC(=O)[C@@]1(C)[C@H](C(=O)OCOC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)C(N)c4ccc(O)cc4)[C@H]3SC2(C)C)N2C(=O)C[C@H]2S1(=O)=O.

What is the InChIKey of 2-O-[[(2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 3-O-methyl (2S,3R,5R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate?

The InChIKey is PNOFJRQJKUYLQO-NSRVGLFASA-N. The full InChI is InChI=1S/C26H30N4O12S2/c1-25(2)17(30-20(34)16(21(30)43-25)28-19(33)15(27)11-5-7-12(31)8-6-11)22(35)41-10-42-23(36)18-26(3,24(37)40-4)44(38,39)14-9-13(32)29(14)18/h5-8,14-18,21,31H,9-10,27H2,1-4H3,(H,28,33)/t14-,15?,16-,17+,18+,21-,26-/m1/s1.

What are the key properties of 2-O-[[(2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 3-O-methyl (2S,3R,5R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate?

2-O-[[(2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 3-O-methyl (2S,3R,5R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate has a molecular weight of 654.68 g/mol, XLogP of -1.73, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[[(2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 3-O-methyl (2S,3R,5R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate is sourced from PubChem (CID 70480624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).