2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[4-(3,3-dimethylbutyl)-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

C26H32N10O11S2 — CID 135890072

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[4-(3,3-dimethylbutyl)-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-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[4-(3,3-dimethylbutyl)-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 135890072) has the molecular formula C26H32N10O11S2 and a molecular weight of 724.73 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[4-(3,3-dimethylbutyl)-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-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[4-(3,3-dimethylbutyl)-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: 135890072
• Molecular Formula: C26H32N10O11S2
• Molecular Weight: 724.73 g/mol
• Exact Mass: 724.17
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[4-(3,3-dimethylbutyl)-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: CC(C)(C)CCn1c(-c2cc(=O)c(O)c[nH]2)nn(S(=O)(=O)NC(=O)N2C[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C2=O)c1=O
• InChI: InChI=1S/C26H32N10O11S2/c1-25(2,3)6-7-34-18(12-8-15(37)16(38)9-28-12)31-36(24(34)44)49(45,46)33-23(43)35-10-13(20(35)40)29-19(39)17(14-11-48-22(27)30-14)32-47-26(4,5)21(41)42/h8-9,11,13,38H,6-7,10H2,1-5H3,(H2,27,30)(H,28,37)(H,29,39)(H,33,43)(H,41,42)/b32-17-/t13-/m0/s1
• InChIKey: ZJBJGORUQOQFFF-JFLUISNFSA-N
• XLogP: -1.01
• TPSA: 303.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.73
LogP ≤ 5	-1.01
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-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[4-(3,3-dimethylbutyl)-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-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[4-(3,3-dimethylbutyl)-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 135890072) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[4-(3,3-dimethylbutyl)-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-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[4-(3,3-dimethylbutyl)-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-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[4-(3,3-dimethylbutyl)-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 CC(C)(C)CCn1c(-c2cc(=O)c(O)c[nH]2)nn(S(=O)(=O)NC(=O)N2C[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C2=O)c1=O.

What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[4-(3,3-dimethylbutyl)-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 ZJBJGORUQOQFFF-JFLUISNFSA-N. The full InChI is InChI=1S/C26H32N10O11S2/c1-25(2,3)6-7-34-18(12-8-15(37)16(38)9-28-12)31-36(24(34)44)49(45,46)33-23(43)35-10-13(20(35)40)29-19(39)17(14-11-48-22(27)30-14)32-47-26(4,5)21(41)42/h8-9,11,13,38H,6-7,10H2,1-5H3,(H2,27,30)(H,28,37)(H,29,39)(H,33,43)(H,41,42)/b32-17-/t13-/m0/s1.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[4-(3,3-dimethylbutyl)-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-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[4-(3,3-dimethylbutyl)-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 724.73 g/mol, XLogP of -1.01, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[4-(3,3-dimethylbutyl)-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 135890072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).