2-(2-ethoxyethoxy)ethyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate

C22H30IN2O6S- — CID 147677735

About 2-(2-ethoxyethoxy)ethyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate

2-(2-ethoxyethoxy)ethyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate (PubChem CID 147677735) has the molecular formula C22H30IN2O6S- and a molecular weight of 577.46 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)ethyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate.

Molecular Properties

• Compound Name: 2-(2-ethoxyethoxy)ethyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate
• PubChem CID: 147677735
• Molecular Formula: C22H30IN2O6S-
• Molecular Weight: 577.46 g/mol
• Exact Mass: 577.09
• IUPAC Name: 2-(2-ethoxyethoxy)ethyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate
• SMILES: CCOCCOCCOC(=O)[I-]C1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)C2SC1(C)C
• InChI: InChI=1S/C22H30IN2O6S/c1-4-29-10-11-30-12-13-31-21(28)23-20-22(2,3)32-19-17(18(27)25(19)20)24-16(26)14-15-8-6-5-7-9-15/h5-9,17,19-20H,4,10-14H2,1-3H3,(H,24,26)/q-1/t17-,19?,20?/m1/s1
• InChIKey: VOCSXWTVHHFHDH-QHGAOEGBSA-N
• XLogP: -0.99
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.46
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethoxy)ethyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate?

The IUPAC name of 2-(2-ethoxyethoxy)ethyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate (CID 147677735) is 2-(2-ethoxyethoxy)ethyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate.

What is the SMILES notation for 2-(2-ethoxyethoxy)ethyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate?

The canonical SMILES for 2-(2-ethoxyethoxy)ethyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate is CCOCCOCCOC(=O)[I-]C1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)C2SC1(C)C.

What is the InChIKey of 2-(2-ethoxyethoxy)ethyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate?

The InChIKey is VOCSXWTVHHFHDH-QHGAOEGBSA-N. The full InChI is InChI=1S/C22H30IN2O6S/c1-4-29-10-11-30-12-13-31-21(28)23-20-22(2,3)32-19-17(18(27)25(19)20)24-16(26)14-15-8-6-5-7-9-15/h5-9,17,19-20H,4,10-14H2,1-3H3,(H,24,26)/q-1/t17-,19?,20?/m1/s1.

What are the key properties of 2-(2-ethoxyethoxy)ethyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate?

2-(2-ethoxyethoxy)ethyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate has a molecular weight of 577.46 g/mol, XLogP of -0.99, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-ethoxyethoxy)ethyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate is sourced from PubChem (CID 147677735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).