3-iodo-2-oxo-N-[2-oxo-1-phenyl-2-[(2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]ethyl]imidazolidine-1-carboxamide

C20H24IN5O4S — CID 88544331

About 3-iodo-2-oxo-N-[2-oxo-1-phenyl-2-[(2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]ethyl]imidazolidine-1-carboxamide

3-iodo-2-oxo-N-[2-oxo-1-phenyl-2-[(2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]ethyl]imidazolidine-1-carboxamide (PubChem CID 88544331) has the molecular formula C20H24IN5O4S and a molecular weight of 557.41 g/mol. Its IUPAC name is 3-iodo-2-oxo-N-[2-oxo-1-phenyl-2-[(2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]ethyl]imidazolidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-iodo-2-oxo-N-[2-oxo-1-phenyl-2-[(2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]ethyl]imidazolidine-1-carboxamide
• PubChem CID: 88544331
• Molecular Formula: C20H24IN5O4S
• Molecular Weight: 557.41 g/mol
• Exact Mass: 557.06
• IUPAC Name: 3-iodo-2-oxo-N-[2-oxo-1-phenyl-2-[(2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]ethyl]imidazolidine-1-carboxamide
• SMILES: CC1N2C(=O)C(NC(=O)C(NC(=O)N3CCN(I)C3=O)c3ccccc3)C2SC1(C)C
• InChI: InChI=1S/C20H24IN5O4S/c1-11-20(2,3)31-17-14(16(28)26(11)17)22-15(27)13(12-7-5-4-6-8-12)23-18(29)24-9-10-25(21)19(24)30/h4-8,11,13-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,29)
• InChIKey: UWGQKUCWQDRGTH-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.41
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-oxo-N-[2-oxo-1-phenyl-2-[(2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]ethyl]imidazolidine-1-carboxamide?

The IUPAC name of 3-iodo-2-oxo-N-[2-oxo-1-phenyl-2-[(2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]ethyl]imidazolidine-1-carboxamide (CID 88544331) is 3-iodo-2-oxo-N-[2-oxo-1-phenyl-2-[(2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]ethyl]imidazolidine-1-carboxamide.

What is the SMILES notation for 3-iodo-2-oxo-N-[2-oxo-1-phenyl-2-[(2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]ethyl]imidazolidine-1-carboxamide?

The canonical SMILES for 3-iodo-2-oxo-N-[2-oxo-1-phenyl-2-[(2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]ethyl]imidazolidine-1-carboxamide is CC1N2C(=O)C(NC(=O)C(NC(=O)N3CCN(I)C3=O)c3ccccc3)C2SC1(C)C.

What is the InChIKey of 3-iodo-2-oxo-N-[2-oxo-1-phenyl-2-[(2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]ethyl]imidazolidine-1-carboxamide?

The InChIKey is UWGQKUCWQDRGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24IN5O4S/c1-11-20(2,3)31-17-14(16(28)26(11)17)22-15(27)13(12-7-5-4-6-8-12)23-18(29)24-9-10-25(21)19(24)30/h4-8,11,13-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,29).

What are the key properties of 3-iodo-2-oxo-N-[2-oxo-1-phenyl-2-[(2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]ethyl]imidazolidine-1-carboxamide?

3-iodo-2-oxo-N-[2-oxo-1-phenyl-2-[(2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]ethyl]imidazolidine-1-carboxamide has a molecular weight of 557.41 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-iodo-2-oxo-N-[2-oxo-1-phenyl-2-[(2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]ethyl]imidazolidine-1-carboxamide is sourced from PubChem (CID 88544331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).