2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-(2-methylsulfonylethyl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C24H28N10O13S3 — CID 137090987

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-(2-methylsulfonylethyl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-(2-methylsulfonylethyl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 137090987) has the molecular formula C24H28N10O13S3 and a molecular weight of 760.75 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-(2-methylsulfonylethyl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-(2-methylsulfonylethyl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 137090987
• Molecular Formula: C24H28N10O13S3
• Molecular Weight: 760.75 g/mol
• Exact Mass: 760.10
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-(2-methylsulfonylethyl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CCS(C)(=O)=O)c1=O
• InChI: InChI=1S/C24H28N10O13S3/c1-10-15(28-18(37)16(12-9-48-21(25)27-12)30-47-24(2,3)20(39)40)19(38)33(10)22(41)31-50(45,46)34-23(42)32(5-6-49(4,43)44)17(29-34)11-7-13(35)14(36)8-26-11/h7-10,15,36H,5-6H2,1-4H3,(H2,25,27)(H,26,35)(H,28,37)(H,31,41)(H,39,40)/b30-16-/t10-,15-/m0/s1
• InChIKey: UPQCMQFJPPBLMY-JOGOHIAVSA-N
• XLogP: -3.01
• TPSA: 337.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.75
LogP ≤ 5	-3.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'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-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-(2-methylsulfonylethyl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-(2-methylsulfonylethyl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 137090987) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-(2-methylsulfonylethyl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-(2-methylsulfonylethyl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-(2-methylsulfonylethyl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CCS(C)(=O)=O)c1=O.

What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-(2-methylsulfonylethyl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is UPQCMQFJPPBLMY-JOGOHIAVSA-N. The full InChI is InChI=1S/C24H28N10O13S3/c1-10-15(28-18(37)16(12-9-48-21(25)27-12)30-47-24(2,3)20(39)40)19(38)33(10)22(41)31-50(45,46)34-23(42)32(5-6-49(4,43)44)17(29-34)11-7-13(35)14(36)8-26-11/h7-10,15,36H,5-6H2,1-4H3,(H2,25,27)(H,26,35)(H,28,37)(H,31,41)(H,39,40)/b30-16-/t10-,15-/m0/s1.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-(2-methylsulfonylethyl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-(2-methylsulfonylethyl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 760.75 g/mol, XLogP of -3.01, 12 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-(2-methylsulfonylethyl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 137090987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).