benzyl (2S,5R,6S)-2-(iodomethyl)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C24H25IN2O5S — CID 70588032

About benzyl (2S,5R,6S)-2-(iodomethyl)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R,6S)-2-(iodomethyl)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70588032) has the molecular formula C24H25IN2O5S and a molecular weight of 580.44 g/mol. Its IUPAC name is benzyl (2S,5R,6S)-2-(iodomethyl)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,5R,6S)-2-(iodomethyl)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70588032
• Molecular Formula: C24H25IN2O5S
• Molecular Weight: 580.44 g/mol
• Exact Mass: 580.05
• IUPAC Name: benzyl (2S,5R,6S)-2-(iodomethyl)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)S[C@@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N2[C@@]1(CI)C(=O)OCc1ccccc1
• InChI: InChI=1S/C24H25IN2O5S/c1-23(2)24(15-25,22(30)32-13-16-9-5-3-6-10-16)27-20(29)19(21(27)33-23)26-18(28)14-31-17-11-7-4-8-12-17/h3-12,19,21H,13-15H2,1-2H3,(H,26,28)/t19-,21+,24-/m0/s1
• InChIKey: KTRWCQIKLSFBEN-LEEZEASISA-N
• XLogP: 3.16
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.44
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R,6S)-2-(iodomethyl)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzyl (2S,5R,6S)-2-(iodomethyl)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70588032) is benzyl (2S,5R,6S)-2-(iodomethyl)-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 benzyl (2S,5R,6S)-2-(iodomethyl)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzyl (2S,5R,6S)-2-(iodomethyl)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N2[C@@]1(CI)C(=O)OCc1ccccc1.

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

The InChIKey is KTRWCQIKLSFBEN-LEEZEASISA-N. The full InChI is InChI=1S/C24H25IN2O5S/c1-23(2)24(15-25,22(30)32-13-16-9-5-3-6-10-16)27-20(29)19(21(27)33-23)26-18(28)14-31-17-11-7-4-8-12-17/h3-12,19,21H,13-15H2,1-2H3,(H,26,28)/t19-,21+,24-/m0/s1.

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

benzyl (2S,5R,6S)-2-(iodomethyl)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 580.44 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5R,6S)-2-(iodomethyl)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70588032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).