[(3S)-3-[[(2E)-2-[2-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

C26H32N8O10S2 — CID 155286347

About [(3S)-3-[[(2E)-2-[2-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

[(3S)-3-[[(2E)-2-[2-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (PubChem CID 155286347) has the molecular formula C26H32N8O10S2 and a molecular weight of 680.72 g/mol. Its IUPAC name is [(3S)-3-[[(2E)-2-[2-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate.

Molecular Properties

• Compound Name: [(3S)-3-[[(2E)-2-[2-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• PubChem CID: 155286347
• Molecular Formula: C26H32N8O10S2
• Molecular Weight: 680.72 g/mol
• Exact Mass: 680.17
• IUPAC Name: [(3S)-3-[[(2E)-2-[2-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• SMILES: C[n+]1cc(-c2ccc(OCC(O/N=C(/C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)[O-])C3(C)C)c3csc(N)n3)C(=O)O)cc2)cn1CCCN
• InChI: InChI=1S/C26H32N8O10S2/c1-26(2)21(23(36)34(26)44-46(39,40)41)30-22(35)20(18-14-45-25(28)29-18)31-43-19(24(37)38)13-42-17-7-5-15(6-8-17)16-11-32(3)33(12-16)10-4-9-27/h5-8,11-12,14,19,21H,4,9-10,13,27H2,1-3H3,(H4-,28,29,30,35,37,38,39,40,41)/b31-20+/t19?,21-/m1/s1
• InChIKey: RVZRLFUMFFBCSC-OUXZUIEISA-N
• XLogP: -0.88
• TPSA: 257.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.72
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	4
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 [(3S)-3-[[(2E)-2-[2-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The IUPAC name of [(3S)-3-[[(2E)-2-[2-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (CID 155286347) is [(3S)-3-[[(2E)-2-[2-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate.

What is the SMILES notation for [(3S)-3-[[(2E)-2-[2-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The canonical SMILES for [(3S)-3-[[(2E)-2-[2-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is C[n+]1cc(-c2ccc(OCC(O/N=C(/C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)[O-])C3(C)C)c3csc(N)n3)C(=O)O)cc2)cn1CCCN.

What is the InChIKey of [(3S)-3-[[(2E)-2-[2-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The InChIKey is RVZRLFUMFFBCSC-OUXZUIEISA-N. The full InChI is InChI=1S/C26H32N8O10S2/c1-26(2)21(23(36)34(26)44-46(39,40)41)30-22(35)20(18-14-45-25(28)29-18)31-43-19(24(37)38)13-42-17-7-5-15(6-8-17)16-11-32(3)33(12-16)10-4-9-27/h5-8,11-12,14,19,21H,4,9-10,13,27H2,1-3H3,(H4-,28,29,30,35,37,38,39,40,41)/b31-20+/t19?,21-/m1/s1.

What are the key properties of [(3S)-3-[[(2E)-2-[2-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

[(3S)-3-[[(2E)-2-[2-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate has a molecular weight of 680.72 g/mol, XLogP of -0.88, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[(2E)-2-[2-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is sourced from PubChem (CID 155286347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).