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

C22H24N10O11S2 — CID 136646976

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

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[4-ethyl-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 136646976) has the molecular formula C22H24N10O11S2 and a molecular weight of 668.63 g/mol. Its IUPAC name is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[4-ethyl-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[4-ethyl-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 136646976
• Molecular Formula: C22H24N10O11S2
• Molecular Weight: 668.63 g/mol
• Exact Mass: 668.11
• IUPAC Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[4-ethyl-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CCn1c(-c2cc(=O)c(O)c[nH]2)nn(S(=O)(=O)NC(=O)N2C[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c3csc(N)n3)C2=O)c1=O
• InChI: InChI=1S/C22H24N10O11S2/c1-4-30-15(9-5-12(33)13(34)6-24-9)27-32(21(30)40)45(41,42)29-20(39)31-7-10(17(31)36)25-16(35)14(11-8-44-19(23)26-11)28-43-22(2,3)18(37)38/h5-6,8,10,34H,4,7H2,1-3H3,(H2,23,26)(H,24,33)(H,25,35)(H,29,39)(H,37,38)/t10-/m0/s1
• InChIKey: SASWVKUERPASIO-JTQLQIEISA-N
• XLogP: -2.42
• TPSA: 303.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.63
LogP ≤ 5	-2.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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

The IUPAC name of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[4-ethyl-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 136646976) is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[4-ethyl-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-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-[[(3S)-1-[[4-ethyl-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[4-ethyl-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CCn1c(-c2cc(=O)c(O)c[nH]2)nn(S(=O)(=O)NC(=O)N2C[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c3csc(N)n3)C2=O)c1=O.

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

The InChIKey is SASWVKUERPASIO-JTQLQIEISA-N. The full InChI is InChI=1S/C22H24N10O11S2/c1-4-30-15(9-5-12(33)13(34)6-24-9)27-32(21(30)40)45(41,42)29-20(39)31-7-10(17(31)36)25-16(35)14(11-8-44-19(23)26-11)28-43-22(2,3)18(37)38/h5-6,8,10,34H,4,7H2,1-3H3,(H2,23,26)(H,24,33)(H,25,35)(H,29,39)(H,37,38)/t10-/m0/s1.

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

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[4-ethyl-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 668.63 g/mol, XLogP of -2.42, 10 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[4-ethyl-3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 136646976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).