2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-3-[(6R,7R)-3-[(6,7-dihydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid

C26H25N10O7S2+ — CID 172963753

About 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-3-[(6R,7R)-3-[(6,7-dihydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid

2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-3-[(6R,7R)-3-[(6,7-dihydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 172963753) has the molecular formula C26H25N10O7S2+ and a molecular weight of 653.68 g/mol. Its IUPAC name is 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-3-[(6R,7R)-3-[(6,7-dihydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-3-[(6R,7R)-3-[(6,7-dihydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 172963753
• Molecular Formula: C26H25N10O7S2+
• Molecular Weight: 653.68 g/mol
• Exact Mass: 653.13
• IUPAC Name: 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-3-[(6R,7R)-3-[(6,7-dihydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(c3nn[nH]n3)=C(C[n+]3ccc4cc(O)c(O)cc4c3)CS[C@H]12)c1nsc(N)n1)C(=O)O
• InChI: InChI=1S/C26H24N10O7S2/c1-26(2,24(41)42)43-31-18(20-28-25(27)45-32-20)17(39)7-14-22(40)36-19(21-29-33-34-30-21)13(10-44-23(14)36)9-35-4-3-11-5-15(37)16(38)6-12(11)8-35/h3-6,8,14,23H,7,9-10H2,1-2H3,(H5,27,28,29,30,32,33,34,38,41,42)/p+1/b31-18+/t14-,23-/m1/s1
• InChIKey: CALYZBLDWQDMRC-ZIVFYHEFSA-O
• XLogP: 0.67
• TPSA: 246.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.68
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-3-[(6R,7R)-3-[(6,7-dihydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-3-[(6R,7R)-3-[(6,7-dihydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid (CID 172963753) is 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-3-[(6R,7R)-3-[(6,7-dihydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-3-[(6R,7R)-3-[(6,7-dihydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-3-[(6R,7R)-3-[(6,7-dihydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid is CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(c3nn[nH]n3)=C(C[n+]3ccc4cc(O)c(O)cc4c3)CS[C@H]12)c1nsc(N)n1)C(=O)O.

What is the InChIKey of 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-3-[(6R,7R)-3-[(6,7-dihydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is CALYZBLDWQDMRC-ZIVFYHEFSA-O. The full InChI is InChI=1S/C26H24N10O7S2/c1-26(2,24(41)42)43-31-18(20-28-25(27)45-32-20)17(39)7-14-22(40)36-19(21-29-33-34-30-21)13(10-44-23(14)36)9-35-4-3-11-5-15(37)16(38)6-12(11)8-35/h3-6,8,14,23H,7,9-10H2,1-2H3,(H5,27,28,29,30,32,33,34,38,41,42)/p+1/b31-18+/t14-,23-/m1/s1.

What are the key properties of 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-3-[(6R,7R)-3-[(6,7-dihydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid?

2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-3-[(6R,7R)-3-[(6,7-dihydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 653.68 g/mol, XLogP of 0.67, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-3-[(6R,7R)-3-[(6,7-dihydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 172963753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).