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

C23H26N10O12S2 — CID 57290723

About 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[3-[[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)acetyl]amino]-2-oxoimidazolidin-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-[[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)acetyl]amino]-2-oxoimidazolidin-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 57290723) has the molecular formula C23H26N10O12S2 and a molecular weight of 698.65 g/mol. Its IUPAC name is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[3-[[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)acetyl]amino]-2-oxoimidazolidin-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-[[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)acetyl]amino]-2-oxoimidazolidin-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 57290723
• Molecular Formula: C23H26N10O12S2
• Molecular Weight: 698.65 g/mol
• Exact Mass: 698.12
• IUPAC Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[3-[[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)acetyl]amino]-2-oxoimidazolidin-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC(C)(ON=C(C(=O)N[C@H]1CN(C(=O)NS(=O)(=O)N2CCN(NC(=O)Cc3cc(=O)c(O)c[nH]3)C2=O)C1=O)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C23H26N10O12S2/c1-23(2,19(39)40)45-29-16(12-9-46-20(24)27-12)17(37)26-11-8-31(18(11)38)21(41)30-47(43,44)33-4-3-32(22(33)42)28-15(36)6-10-5-13(34)14(35)7-25-10/h5,7,9,11,35H,3-4,6,8H2,1-2H3,(H2,24,27)(H,25,34)(H,26,37)(H,28,36)(H,30,41)(H,39,40)/t11-/m0/s1
• InChIKey: PNAZAPRNVFNSPZ-NSHDSACASA-N
• XLogP: -3.00
• TPSA: 316.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.65
LogP ≤ 5	-3.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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-[[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)acetyl]amino]-2-oxoimidazolidin-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-[[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)acetyl]amino]-2-oxoimidazolidin-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 57290723) is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[3-[[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)acetyl]amino]-2-oxoimidazolidin-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-[[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)acetyl]amino]-2-oxoimidazolidin-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-[[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)acetyl]amino]-2-oxoimidazolidin-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CC(C)(ON=C(C(=O)N[C@H]1CN(C(=O)NS(=O)(=O)N2CCN(NC(=O)Cc3cc(=O)c(O)c[nH]3)C2=O)C1=O)c1csc(N)n1)C(=O)O.

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

The InChIKey is PNAZAPRNVFNSPZ-NSHDSACASA-N. The full InChI is InChI=1S/C23H26N10O12S2/c1-23(2,19(39)40)45-29-16(12-9-46-20(24)27-12)17(37)26-11-8-31(18(11)38)21(41)30-47(43,44)33-4-3-32(22(33)42)28-15(36)6-10-5-13(34)14(35)7-25-10/h5,7,9,11,35H,3-4,6,8H2,1-2H3,(H2,24,27)(H,25,34)(H,26,37)(H,28,36)(H,30,41)(H,39,40)/t11-/m0/s1.

What are the key properties of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[[3-[[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)acetyl]amino]-2-oxoimidazolidin-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-[[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)acetyl]amino]-2-oxoimidazolidin-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 698.65 g/mol, XLogP of -3.00, 11 rotatable bonds, 7 hydrogen bond donors, and 15 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-[[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)acetyl]amino]-2-oxoimidazolidin-1-yl]sulfonylcarbamoyl]-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 57290723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).