(6R)-7-[[(2Z)-2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4-carbamoylquinolin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H21N8O7S+ — CID 88734167

About (6R)-7-[[(2Z)-2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4-carbamoylquinolin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2Z)-2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4-carbamoylquinolin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88734167) has the molecular formula C23H21N8O7S+ and a molecular weight of 553.54 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4-carbamoylquinolin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4-carbamoylquinolin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88734167
• Molecular Formula: C23H21N8O7S+
• Molecular Weight: 553.54 g/mol
• Exact Mass: 553.12
• IUPAC Name: (6R)-7-[[(2Z)-2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4-carbamoylquinolin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccc(C(N)=O)c4ccccc43)CS[C@H]12)c1noc(N)n1
• InChI: InChI=1S/C23H20N8O7S/c1-37-28-14(18-27-23(25)38-29-18)19(33)26-15-20(34)31-16(22(35)36)10(9-39-21(15)31)8-30-7-6-12(17(24)32)11-4-2-3-5-13(11)30/h2-7,15,21H,8-9H2,1H3,(H5-,24,25,26,27,29,32,33,35,36)/p+1/b28-14-/t15?,21-/m1/s1
• InChIKey: BSQJOUQMAFFPGY-CFQNSKIMSA-O
• XLogP: -1.02
• TPSA: 220.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.54
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 (6R)-7-[[(2Z)-2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4-carbamoylquinolin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2Z)-2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4-carbamoylquinolin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88734167) is (6R)-7-[[(2Z)-2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4-carbamoylquinolin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2Z)-2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4-carbamoylquinolin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2Z)-2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4-carbamoylquinolin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccc(C(N)=O)c4ccccc43)CS[C@H]12)c1noc(N)n1.

What is the InChIKey of (6R)-7-[[(2Z)-2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4-carbamoylquinolin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is BSQJOUQMAFFPGY-CFQNSKIMSA-O. The full InChI is InChI=1S/C23H20N8O7S/c1-37-28-14(18-27-23(25)38-29-18)19(33)26-15-20(34)31-16(22(35)36)10(9-39-21(15)31)8-30-7-6-12(17(24)32)11-4-2-3-5-13(11)30/h2-7,15,21H,8-9H2,1H3,(H5-,24,25,26,27,29,32,33,35,36)/p+1/b28-14-/t15?,21-/m1/s1.

What are the key properties of (6R)-7-[[(2Z)-2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4-carbamoylquinolin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2Z)-2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4-carbamoylquinolin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 553.54 g/mol, XLogP of -1.02, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4-carbamoylquinolin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88734167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).