potassium (6R,7R)-3-[[(Z)-[diethylamino(oxido)azaniumylidene]amino]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H24KN5O6S — CID 71489476

About potassium (6R,7R)-3-[[(Z)-[diethylamino(oxido)azaniumylidene]amino]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

potassium (6R,7R)-3-[[(Z)-[diethylamino(oxido)azaniumylidene]amino]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 71489476) has the molecular formula C20H24KN5O6S and a molecular weight of 501.61 g/mol. Its IUPAC name is potassium (6R,7R)-3-[[(Z)-[diethylamino(oxido)azaniumylidene]amino]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: potassium (6R,7R)-3-[[(Z)-[diethylamino(oxido)azaniumylidene]amino]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 71489476
• Molecular Formula: C20H24KN5O6S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.11
• IUPAC Name: potassium (6R,7R)-3-[[(Z)-[diethylamino(oxido)azaniumylidene]amino]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCN(CC)/[N+]([O-])=N/OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1.[K+]
• InChI: InChI=1S/C20H25N5O6S.K/c1-3-23(4-2)25(30)22-31-11-14-12-32-19-16(18(27)24(19)17(14)20(28)29)21-15(26)10-13-8-6-5-7-9-13;/h5-9,16,19H,3-4,10-12H2,1-2H3,(H,21,26)(H,28,29);/q;+1/p-1/b25-22-;/t16-,19-;/m1./s1
• InChIKey: JZGBWZICHJQWBU-MIDVJLGCSA-M
• XLogP: -3.21
• TPSA: 140.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	-3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium (6R,7R)-3-[[(Z)-[diethylamino(oxido)azaniumylidene]amino]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of potassium (6R,7R)-3-[[(Z)-[diethylamino(oxido)azaniumylidene]amino]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 71489476) is potassium (6R,7R)-3-[[(Z)-[diethylamino(oxido)azaniumylidene]amino]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for potassium (6R,7R)-3-[[(Z)-[diethylamino(oxido)azaniumylidene]amino]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for potassium (6R,7R)-3-[[(Z)-[diethylamino(oxido)azaniumylidene]amino]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCN(CC)/[N+]([O-])=N/OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1.[K+].

What is the InChIKey of potassium (6R,7R)-3-[[(Z)-[diethylamino(oxido)azaniumylidene]amino]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is JZGBWZICHJQWBU-MIDVJLGCSA-M. The full InChI is InChI=1S/C20H25N5O6S.K/c1-3-23(4-2)25(30)22-31-11-14-12-32-19-16(18(27)24(19)17(14)20(28)29)21-15(26)10-13-8-6-5-7-9-13;/h5-9,16,19H,3-4,10-12H2,1-2H3,(H,21,26)(H,28,29);/q;+1/p-1/b25-22-;/t16-,19-;/m1./s1.

What are the key properties of potassium (6R,7R)-3-[[(Z)-[diethylamino(oxido)azaniumylidene]amino]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

potassium (6R,7R)-3-[[(Z)-[diethylamino(oxido)azaniumylidene]amino]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 501.61 g/mol, XLogP of -3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for potassium (6R,7R)-3-[[(Z)-[diethylamino(oxido)azaniumylidene]amino]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 71489476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).