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

C29H30N10O11S2 — CID 136656110

About 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-[2-(3-methylphenyl)ethyl]-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-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-[2-(3-methylphenyl)ethyl]-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 136656110) has the molecular formula C29H30N10O11S2 and a molecular weight of 758.75 g/mol. Its IUPAC name is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-[2-(3-methylphenyl)ethyl]-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-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-[2-(3-methylphenyl)ethyl]-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 136656110
• Molecular Formula: C29H30N10O11S2
• Molecular Weight: 758.75 g/mol
• Exact Mass: 758.15
• IUPAC Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-[2-(3-methylphenyl)ethyl]-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: Cc1cccc(CCn2c(-c3cc(=O)c(O)c[nH]3)nn(S(=O)(=O)NC(=O)N3C[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c4csc(N)n4)C3=O)c2=O)c1
• InChI: InChI=1S/C29H30N10O11S2/c1-14-5-4-6-15(9-14)7-8-37-22(16-10-19(40)20(41)11-31-16)34-39(28(37)47)52(48,49)36-27(46)38-12-17(24(38)43)32-23(42)21(18-13-51-26(30)33-18)35-50-29(2,3)25(44)45/h4-6,9-11,13,17,41H,7-8,12H2,1-3H3,(H2,30,33)(H,31,40)(H,32,42)(H,36,46)(H,44,45)/t17-/m0/s1
• InChIKey: ZOSYBECCVUIMRP-KRWDZBQOSA-N
• XLogP: -0.89
• TPSA: 303.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.75
LogP ≤ 5	-0.89
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-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-[2-(3-methylphenyl)ethyl]-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-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-[2-(3-methylphenyl)ethyl]-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 136656110) is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-[2-(3-methylphenyl)ethyl]-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-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-[2-(3-methylphenyl)ethyl]-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-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-[2-(3-methylphenyl)ethyl]-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is Cc1cccc(CCn2c(-c3cc(=O)c(O)c[nH]3)nn(S(=O)(=O)NC(=O)N3C[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c4csc(N)n4)C3=O)c2=O)c1.

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

The InChIKey is ZOSYBECCVUIMRP-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H30N10O11S2/c1-14-5-4-6-15(9-14)7-8-37-22(16-10-19(40)20(41)11-31-16)34-39(28(37)47)52(48,49)36-27(46)38-12-17(24(38)43)32-23(42)21(18-13-51-26(30)33-18)35-50-29(2,3)25(44)45/h4-6,9-11,13,17,41H,7-8,12H2,1-3H3,(H2,30,33)(H,31,40)(H,32,42)(H,36,46)(H,44,45)/t17-/m0/s1.

What are the key properties of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-[2-(3-methylphenyl)ethyl]-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-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-[2-(3-methylphenyl)ethyl]-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 758.75 g/mol, XLogP of -0.89, 12 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-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-[2-(3-methylphenyl)ethyl]-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 136656110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).