[3-[[(2Z)-2-[1-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-2-carboxypropan-2-yl]oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

C28H34N8O10S2 — CID 135384854

About [3-[[(2Z)-2-[1-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-2-carboxypropan-2-yl]oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

[3-[[(2Z)-2-[1-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-2-carboxypropan-2-yl]oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (PubChem CID 135384854) has the molecular formula C28H34N8O10S2 and a molecular weight of 706.76 g/mol. Its IUPAC name is [3-[[(2Z)-2-[1-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-2-carboxypropan-2-yl]oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate.

Molecular Properties

• Compound Name: [3-[[(2Z)-2-[1-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-2-carboxypropan-2-yl]oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• PubChem CID: 135384854
• Molecular Formula: C28H34N8O10S2
• Molecular Weight: 706.76 g/mol
• Exact Mass: 706.18
• IUPAC Name: [3-[[(2Z)-2-[1-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-2-carboxypropan-2-yl]oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• SMILES: C[n+]1cc(-c2ccc(OCC(C)(O/N=C(\C(=O)NC3C(=O)N(OS(=O)(=O)[O-])C3(C)C)c3csc(N)n3)C(=O)O)cc2)ccc1NCCN
• InChI: InChI=1S/C28H34N8O10S2/c1-27(2)22(24(38)36(27)46-48(41,42)43)33-23(37)21(19-14-47-26(30)32-19)34-45-28(3,25(39)40)15-44-18-8-5-16(6-9-18)17-7-10-20(31-12-11-29)35(4)13-17/h5-10,13-14,22H,11-12,15,29H2,1-4H3,(H5,30,32,33,37,39,40,41,42,43)/b34-21-
• InChIKey: PHAXQXQYUHUTRW-ZXSNDDASSA-N
• XLogP: -0.27
• TPSA: 264.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.76
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[(2Z)-2-[1-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-2-carboxypropan-2-yl]oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The IUPAC name of [3-[[(2Z)-2-[1-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-2-carboxypropan-2-yl]oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (CID 135384854) is [3-[[(2Z)-2-[1-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-2-carboxypropan-2-yl]oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate.

What is the SMILES notation for [3-[[(2Z)-2-[1-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-2-carboxypropan-2-yl]oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The canonical SMILES for [3-[[(2Z)-2-[1-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-2-carboxypropan-2-yl]oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is C[n+]1cc(-c2ccc(OCC(C)(O/N=C(\C(=O)NC3C(=O)N(OS(=O)(=O)[O-])C3(C)C)c3csc(N)n3)C(=O)O)cc2)ccc1NCCN.

What is the InChIKey of [3-[[(2Z)-2-[1-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-2-carboxypropan-2-yl]oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The InChIKey is PHAXQXQYUHUTRW-ZXSNDDASSA-N. The full InChI is InChI=1S/C28H34N8O10S2/c1-27(2)22(24(38)36(27)46-48(41,42)43)33-23(37)21(19-14-47-26(30)32-19)34-45-28(3,25(39)40)15-44-18-8-5-16(6-9-18)17-7-10-20(31-12-11-29)35(4)13-17/h5-10,13-14,22H,11-12,15,29H2,1-4H3,(H5,30,32,33,37,39,40,41,42,43)/b34-21-.

What are the key properties of [3-[[(2Z)-2-[1-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-2-carboxypropan-2-yl]oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

[3-[[(2Z)-2-[1-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-2-carboxypropan-2-yl]oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate has a molecular weight of 706.76 g/mol, XLogP of -0.27, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2Z)-2-[1-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-2-carboxypropan-2-yl]oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is sourced from PubChem (CID 135384854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).