[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C24H27N5O9S — CID 57239296

About [2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 57239296) has the molecular formula C24H27N5O9S and a molecular weight of 561.57 g/mol. Its IUPAC name is [2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: [2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 57239296
• Molecular Formula: C24H27N5O9S
• Molecular Weight: 561.57 g/mol
• Exact Mass: 561.15
• IUPAC Name: [2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: Cc1ncc([N+](=O)[O-])n1CCOC(=O)COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2SC1(C)C
• InChI: InChI=1S/C24H27N5O9S/c1-14-25-11-17(29(34)35)27(14)9-10-36-18(31)13-38-23(33)20-24(2,3)39-22-19(21(32)28(20)22)26-16(30)12-37-15-7-5-4-6-8-15/h4-8,11,19-20,22H,9-10,12-13H2,1-3H3,(H,26,30)/t19-,20+,22-/m1/s1
• InChIKey: IFGSNASCPUMIDB-RZUBCFFCSA-N
• XLogP: 0.81
• TPSA: 172.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.57
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 [2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of [2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 57239296) is [2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for [2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for [2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2SC1(C)C.

What is the InChIKey of [2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is IFGSNASCPUMIDB-RZUBCFFCSA-N. The full InChI is InChI=1S/C24H27N5O9S/c1-14-25-11-17(29(34)35)27(14)9-10-36-18(31)13-38-23(33)20-24(2,3)39-22-19(21(32)28(20)22)26-16(30)12-37-15-7-5-4-6-8-15/h4-8,11,19-20,22H,9-10,12-13H2,1-3H3,(H,26,30)/t19-,20+,22-/m1/s1.

What are the key properties of [2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 561.57 g/mol, XLogP of 0.81, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 57239296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).