(Z)-[(6R,7R)-2-carboxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxyimino-oxido-(4-pyrimidin-2-ylpiperazin-1-yl)azanium

C24H26N8O6S — CID 71472663

About (Z)-[(6R,7R)-2-carboxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxyimino-oxido-(4-pyrimidin-2-ylpiperazin-1-yl)azanium

(Z)-[(6R,7R)-2-carboxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxyimino-oxido-(4-pyrimidin-2-ylpiperazin-1-yl)azanium (PubChem CID 71472663) has the molecular formula C24H26N8O6S and a molecular weight of 554.59 g/mol. Its IUPAC name is (Z)-[(6R,7R)-2-carboxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxyimino-oxido-(4-pyrimidin-2-ylpiperazin-1-yl)azanium.

Molecular Properties

• Compound Name: (Z)-[(6R,7R)-2-carboxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxyimino-oxido-(4-pyrimidin-2-ylpiperazin-1-yl)azanium
• PubChem CID: 71472663
• Molecular Formula: C24H26N8O6S
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.17
• IUPAC Name: (Z)-[(6R,7R)-2-carboxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxyimino-oxido-(4-pyrimidin-2-ylpiperazin-1-yl)azanium
• SMILES: O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CO/N=[N+](\[O-])N3CCN(c4ncccn4)CC3)CS[C@H]12
• InChI: InChI=1S/C24H26N8O6S/c33-18(13-16-5-2-1-3-6-16)27-19-21(34)31-20(23(35)36)17(15-39-22(19)31)14-38-28-32(37)30-11-9-29(10-12-30)24-25-7-4-8-26-24/h1-8,19,22H,9-15H2,(H,27,33)(H,35,36)/b32-28-/t19-,22-/m1/s1
• InChIKey: BIYDWCNKQKPPHA-DGOKAKCASA-N
• XLogP: 0.39
• TPSA: 166.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 (Z)-[(6R,7R)-2-carboxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxyimino-oxido-(4-pyrimidin-2-ylpiperazin-1-yl)azanium?

The IUPAC name of (Z)-[(6R,7R)-2-carboxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxyimino-oxido-(4-pyrimidin-2-ylpiperazin-1-yl)azanium (CID 71472663) is (Z)-[(6R,7R)-2-carboxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxyimino-oxido-(4-pyrimidin-2-ylpiperazin-1-yl)azanium.

What is the SMILES notation for (Z)-[(6R,7R)-2-carboxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxyimino-oxido-(4-pyrimidin-2-ylpiperazin-1-yl)azanium?

The canonical SMILES for (Z)-[(6R,7R)-2-carboxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxyimino-oxido-(4-pyrimidin-2-ylpiperazin-1-yl)azanium is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CO/N=[N+](\[O-])N3CCN(c4ncccn4)CC3)CS[C@H]12.

What is the InChIKey of (Z)-[(6R,7R)-2-carboxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxyimino-oxido-(4-pyrimidin-2-ylpiperazin-1-yl)azanium?

The InChIKey is BIYDWCNKQKPPHA-DGOKAKCASA-N. The full InChI is InChI=1S/C24H26N8O6S/c33-18(13-16-5-2-1-3-6-16)27-19-21(34)31-20(23(35)36)17(15-39-22(19)31)14-38-28-32(37)30-11-9-29(10-12-30)24-25-7-4-8-26-24/h1-8,19,22H,9-15H2,(H,27,33)(H,35,36)/b32-28-/t19-,22-/m1/s1.

What are the key properties of (Z)-[(6R,7R)-2-carboxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxyimino-oxido-(4-pyrimidin-2-ylpiperazin-1-yl)azanium?

(Z)-[(6R,7R)-2-carboxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxyimino-oxido-(4-pyrimidin-2-ylpiperazin-1-yl)azanium has a molecular weight of 554.59 g/mol, XLogP of 0.39, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-[(6R,7R)-2-carboxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxyimino-oxido-(4-pyrimidin-2-ylpiperazin-1-yl)azanium is sourced from PubChem (CID 71472663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).