[3-[[(2Z)-2-[(1S)-2-[4-[2-(3-aminopropoxy)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-6-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

C28H34N8O11S2 — CID 175019341

About [3-[[(2Z)-2-[(1S)-2-[4-[2-(3-aminopropoxy)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-6-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

[3-[[(2Z)-2-[(1S)-2-[4-[2-(3-aminopropoxy)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-6-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 175019341) has the molecular formula C28H34N8O11S2 and a molecular weight of 722.76 g/mol. Its IUPAC name is [3-[[(2Z)-2-[(1S)-2-[4-[2-(3-aminopropoxy)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-6-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: [3-[[(2Z)-2-[(1S)-2-[4-[2-(3-aminopropoxy)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-6-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: 175019341
• Molecular Formula: C28H34N8O11S2
• Molecular Weight: 722.76 g/mol
• Exact Mass: 722.18
• IUPAC Name: [3-[[(2Z)-2-[(1S)-2-[4-[2-(3-aminopropoxy)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-6-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• SMILES: CC1(C)C(NC(=O)/C(=N\O[C@@H](COc2ccc(-c3cn4[n+](c3)CC(OCCCN)C4)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)[O-]
• InChI: InChI=1S/C28H34N8O11S2/c1-28(2)23(25(38)36(28)47-49(41,42)43)32-24(37)22(20-15-48-27(30)31-20)33-46-21(26(39)40)14-45-18-6-4-16(5-7-18)17-10-34-12-19(13-35(34)11-17)44-9-3-8-29/h4-7,10-11,15,19,21,23H,3,8-9,12-14,29H2,1-2H3,(H4-,30,31,32,37,39,40,41,42,43)/b33-22-/t21-,23?/m0/s1
• InChIKey: ALSKWALFKVXYLK-TZZPANLESA-N
• XLogP: -1.02
• TPSA: 266.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.76
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of [3-[[(2Z)-2-[(1S)-2-[4-[2-(3-aminopropoxy)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-6-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 [3-[[(2Z)-2-[(1S)-2-[4-[2-(3-aminopropoxy)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-6-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (CID 175019341) is [3-[[(2Z)-2-[(1S)-2-[4-[2-(3-aminopropoxy)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-6-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 [3-[[(2Z)-2-[(1S)-2-[4-[2-(3-aminopropoxy)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-6-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 [3-[[(2Z)-2-[(1S)-2-[4-[2-(3-aminopropoxy)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-6-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is CC1(C)C(NC(=O)/C(=N\O[C@@H](COc2ccc(-c3cn4[n+](c3)CC(OCCCN)C4)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)[O-].

What is the InChIKey of [3-[[(2Z)-2-[(1S)-2-[4-[2-(3-aminopropoxy)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-6-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 ALSKWALFKVXYLK-TZZPANLESA-N. The full InChI is InChI=1S/C28H34N8O11S2/c1-28(2)23(25(38)36(28)47-49(41,42)43)32-24(37)22(20-15-48-27(30)31-20)33-46-21(26(39)40)14-45-18-6-4-16(5-7-18)17-10-34-12-19(13-35(34)11-17)44-9-3-8-29/h4-7,10-11,15,19,21,23H,3,8-9,12-14,29H2,1-2H3,(H4-,30,31,32,37,39,40,41,42,43)/b33-22-/t21-,23?/m0/s1.

What are the key properties of [3-[[(2Z)-2-[(1S)-2-[4-[2-(3-aminopropoxy)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-6-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

[3-[[(2Z)-2-[(1S)-2-[4-[2-(3-aminopropoxy)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-6-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 722.76 g/mol, XLogP of -1.02, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2Z)-2-[(1S)-2-[4-[2-(3-aminopropoxy)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium-6-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 175019341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).