(4-nitrophenyl)methyl (6R)-3-methylidene-5,8-dioxo-7-[[2-(4-propan-2-yloxyphenoxy)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C26H27N3O9S — CID 149253406

About (4-nitrophenyl)methyl (6R)-3-methylidene-5,8-dioxo-7-[[2-(4-propan-2-yloxyphenoxy)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

(4-nitrophenyl)methyl (6R)-3-methylidene-5,8-dioxo-7-[[2-(4-propan-2-yloxyphenoxy)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 149253406) has the molecular formula C26H27N3O9S and a molecular weight of 557.58 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6R)-3-methylidene-5,8-dioxo-7-[[2-(4-propan-2-yloxyphenoxy)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (6R)-3-methylidene-5,8-dioxo-7-[[2-(4-propan-2-yloxyphenoxy)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• PubChem CID: 149253406
• Molecular Formula: C26H27N3O9S
• Molecular Weight: 557.58 g/mol
• Exact Mass: 557.15
• IUPAC Name: (4-nitrophenyl)methyl (6R)-3-methylidene-5,8-dioxo-7-[[2-(4-propan-2-yloxyphenoxy)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• SMILES: C=C1CS(=O)[C@@H]2C(NC(=O)COc3ccc(OC(C)C)cc3)C(=O)N2C1C(=O)OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H27N3O9S/c1-15(2)38-20-10-8-19(9-11-20)36-13-21(30)27-22-24(31)28-23(16(3)14-39(35)25(22)28)26(32)37-12-17-4-6-18(7-5-17)29(33)34/h4-11,15,22-23,25H,3,12-14H2,1-2H3,(H,27,30)/t22?,23?,25-,39?/m1/s1
• InChIKey: AYAMYCKDQWWLIS-QPVYQXTISA-N
• XLogP: 1.84
• TPSA: 154.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.58
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (6R)-3-methylidene-5,8-dioxo-7-[[2-(4-propan-2-yloxyphenoxy)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (6R)-3-methylidene-5,8-dioxo-7-[[2-(4-propan-2-yloxyphenoxy)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 149253406) is (4-nitrophenyl)methyl (6R)-3-methylidene-5,8-dioxo-7-[[2-(4-propan-2-yloxyphenoxy)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (6R)-3-methylidene-5,8-dioxo-7-[[2-(4-propan-2-yloxyphenoxy)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (6R)-3-methylidene-5,8-dioxo-7-[[2-(4-propan-2-yloxyphenoxy)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is C=C1CS(=O)[C@@H]2C(NC(=O)COc3ccc(OC(C)C)cc3)C(=O)N2C1C(=O)OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (4-nitrophenyl)methyl (6R)-3-methylidene-5,8-dioxo-7-[[2-(4-propan-2-yloxyphenoxy)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The InChIKey is AYAMYCKDQWWLIS-QPVYQXTISA-N. The full InChI is InChI=1S/C26H27N3O9S/c1-15(2)38-20-10-8-19(9-11-20)36-13-21(30)27-22-24(31)28-23(16(3)14-39(35)25(22)28)26(32)37-12-17-4-6-18(7-5-17)29(33)34/h4-11,15,22-23,25H,3,12-14H2,1-2H3,(H,27,30)/t22?,23?,25-,39?/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (6R)-3-methylidene-5,8-dioxo-7-[[2-(4-propan-2-yloxyphenoxy)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

(4-nitrophenyl)methyl (6R)-3-methylidene-5,8-dioxo-7-[[2-(4-propan-2-yloxyphenoxy)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 557.58 g/mol, XLogP of 1.84, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (6R)-3-methylidene-5,8-dioxo-7-[[2-(4-propan-2-yloxyphenoxy)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 149253406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).