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

C26H32N10O13S3 — CID 137091003

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-ethyl-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-(3-methylsulfonylpropyl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-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)-2-ethyl-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-(3-methylsulfonylpropyl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 137091003) has the molecular formula C26H32N10O13S3 and a molecular weight of 788.80 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-ethyl-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-(3-methylsulfonylpropyl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-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)-2-ethyl-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-(3-methylsulfonylpropyl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 137091003
• Molecular Formula: C26H32N10O13S3
• Molecular Weight: 788.80 g/mol
• Exact Mass: 788.13
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-ethyl-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-(3-methylsulfonylpropyl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC[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(CCCS(C)(=O)=O)c1=O
• InChI: InChI=1S/C26H32N10O13S3/c1-5-14-18(30-20(39)17(13-11-50-23(27)29-13)32-49-26(2,3)22(41)42)21(40)35(14)24(43)33-52(47,48)36-25(44)34(7-6-8-51(4,45)46)19(31-36)12-9-15(37)16(38)10-28-12/h9-11,14,18,38H,5-8H2,1-4H3,(H2,27,29)(H,28,37)(H,30,39)(H,33,43)(H,41,42)/b32-17-/t14-,18-/m0/s1
• InChIKey: OFAYVKULYDPLEZ-OPRXWJOSSA-N
• XLogP: -2.23
• TPSA: 337.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.80
LogP ≤ 5	-2.23
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)-2-ethyl-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-(3-methylsulfonylpropyl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-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)-2-ethyl-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-(3-methylsulfonylpropyl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 137091003) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-ethyl-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-(3-methylsulfonylpropyl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-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)-2-ethyl-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-(3-methylsulfonylpropyl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-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)-2-ethyl-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-(3-methylsulfonylpropyl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CC[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(CCCS(C)(=O)=O)c1=O.

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

The InChIKey is OFAYVKULYDPLEZ-OPRXWJOSSA-N. The full InChI is InChI=1S/C26H32N10O13S3/c1-5-14-18(30-20(39)17(13-11-50-23(27)29-13)32-49-26(2,3)22(41)42)21(40)35(14)24(43)33-52(47,48)36-25(44)34(7-6-8-51(4,45)46)19(31-36)12-9-15(37)16(38)10-28-12/h9-11,14,18,38H,5-8H2,1-4H3,(H2,27,29)(H,28,37)(H,30,39)(H,33,43)(H,41,42)/b32-17-/t14-,18-/m0/s1.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-ethyl-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-(3-methylsulfonylpropyl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-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)-2-ethyl-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-(3-methylsulfonylpropyl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 788.80 g/mol, XLogP of -2.23, 14 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)-2-ethyl-1-[[3-(5-hydroxy-4-oxo-1H-pyridin-2-yl)-4-(3-methylsulfonylpropyl)-5-oxo-1,2,4-triazol-1-yl]sulfonylcarbamoyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 137091003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).