2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[[4-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylsulfamoyl]benzoyl]amino]methyl]-4-oxo-1-sulfinoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C26H28N8O12S3 — CID 123859817

About 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[[4-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylsulfamoyl]benzoyl]amino]methyl]-4-oxo-1-sulfinoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[[4-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylsulfamoyl]benzoyl]amino]methyl]-4-oxo-1-sulfinoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 123859817) has the molecular formula C26H28N8O12S3 and a molecular weight of 740.75 g/mol. Its IUPAC name is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[[4-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylsulfamoyl]benzoyl]amino]methyl]-4-oxo-1-sulfinoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[[4-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylsulfamoyl]benzoyl]amino]methyl]-4-oxo-1-sulfinoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 123859817
• Molecular Formula: C26H28N8O12S3
• Molecular Weight: 740.75 g/mol
• Exact Mass: 740.10
• IUPAC Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[[4-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylsulfamoyl]benzoyl]amino]methyl]-4-oxo-1-sulfinoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC(C)(ON=C(C(=O)NC1C(=O)N(S(=O)O)C1CNC(=O)c1ccc(S(=O)(=O)NCc2cc(=O)c(O)c[nH]2)cc1)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C26H28N8O12S3/c1-26(2,24(40)41)46-33-19(15-11-47-25(27)31-15)22(38)32-20-16(34(23(20)39)48(42)43)9-29-21(37)12-3-5-14(6-4-12)49(44,45)30-8-13-7-17(35)18(36)10-28-13/h3-7,10-11,16,20,30,36H,8-9H2,1-2H3,(H2,27,31)(H,28,35)(H,29,37)(H,32,38)(H,40,41)(H,42,43)
• InChIKey: FBEKFYNCPBKQGV-UHFFFAOYSA-N
• XLogP: -1.56
• TPSA: 312.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.75
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[[4-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylsulfamoyl]benzoyl]amino]methyl]-4-oxo-1-sulfinoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[[4-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylsulfamoyl]benzoyl]amino]methyl]-4-oxo-1-sulfinoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 123859817) is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[[4-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylsulfamoyl]benzoyl]amino]methyl]-4-oxo-1-sulfinoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[[4-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylsulfamoyl]benzoyl]amino]methyl]-4-oxo-1-sulfinoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[[4-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylsulfamoyl]benzoyl]amino]methyl]-4-oxo-1-sulfinoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CC(C)(ON=C(C(=O)NC1C(=O)N(S(=O)O)C1CNC(=O)c1ccc(S(=O)(=O)NCc2cc(=O)c(O)c[nH]2)cc1)c1csc(N)n1)C(=O)O.

What is the InChIKey of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[[4-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylsulfamoyl]benzoyl]amino]methyl]-4-oxo-1-sulfinoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is FBEKFYNCPBKQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O12S3/c1-26(2,24(40)41)46-33-19(15-11-47-25(27)31-15)22(38)32-20-16(34(23(20)39)48(42)43)9-29-21(37)12-3-5-14(6-4-12)49(44,45)30-8-13-7-17(35)18(36)10-28-13/h3-7,10-11,16,20,30,36H,8-9H2,1-2H3,(H2,27,31)(H,28,35)(H,29,37)(H,32,38)(H,40,41)(H,42,43).

What are the key properties of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[[4-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylsulfamoyl]benzoyl]amino]methyl]-4-oxo-1-sulfinoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[[4-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylsulfamoyl]benzoyl]amino]methyl]-4-oxo-1-sulfinoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 740.75 g/mol, XLogP of -1.56, 14 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[[4-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylsulfamoyl]benzoyl]amino]methyl]-4-oxo-1-sulfinoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 123859817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).