[(3S)-3-[[(2Z)-2-[4-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-1-carboxybutoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

C31H41N9O10S2 — CID 166746237

About [(3S)-3-[[(2Z)-2-[4-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-1-carboxybutoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

[(3S)-3-[[(2Z)-2-[4-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-1-carboxybutoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (PubChem CID 166746237) has the molecular formula C31H41N9O10S2 and a molecular weight of 763.86 g/mol. Its IUPAC name is [(3S)-3-[[(2Z)-2-[4-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-1-carboxybutoxy]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-[[(2Z)-2-[4-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-1-carboxybutoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• PubChem CID: 166746237
• Molecular Formula: C31H41N9O10S2
• Molecular Weight: 763.86 g/mol
• Exact Mass: 763.24
• IUPAC Name: [(3S)-3-[[(2Z)-2-[4-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-1-carboxybutoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• SMILES: CC1(C)[C@H](NC(=O)/C(=N\OC(CCCOc2ccc(-c3cn(CCCN)[n+](CC4CNC4)c3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)[O-]
• InChI: InChI=1S/C31H41N9O10S2/c1-31(2)26(28(42)40(31)50-52(45,46)47)36-27(41)25(23-18-51-30(33)35-23)37-49-24(29(43)44)5-3-12-48-22-8-6-20(7-9-22)21-16-38(11-4-10-32)39(17-21)15-19-13-34-14-19/h6-9,16-19,24,26,34H,3-5,10-15,32H2,1-2H3,(H4-,33,35,36,41,43,44,45,46,47)/b37-25-/t24?,26-/m1/s1
• InChIKey: YOIIKHNBBVRKBC-YMZQNLJFSA-N
• XLogP: -0.42
• TPSA: 269.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.86
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	5
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 [(3S)-3-[[(2Z)-2-[4-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-1-carboxybutoxy]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-[[(2Z)-2-[4-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-1-carboxybutoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (CID 166746237) is [(3S)-3-[[(2Z)-2-[4-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-1-carboxybutoxy]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-[[(2Z)-2-[4-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-1-carboxybutoxy]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-[[(2Z)-2-[4-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-1-carboxybutoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is CC1(C)[C@H](NC(=O)/C(=N\OC(CCCOc2ccc(-c3cn(CCCN)[n+](CC4CNC4)c3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)[O-].

What is the InChIKey of [(3S)-3-[[(2Z)-2-[4-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-1-carboxybutoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The InChIKey is YOIIKHNBBVRKBC-YMZQNLJFSA-N. The full InChI is InChI=1S/C31H41N9O10S2/c1-31(2)26(28(42)40(31)50-52(45,46)47)36-27(41)25(23-18-51-30(33)35-23)37-49-24(29(43)44)5-3-12-48-22-8-6-20(7-9-22)21-16-38(11-4-10-32)39(17-21)15-19-13-34-14-19/h6-9,16-19,24,26,34H,3-5,10-15,32H2,1-2H3,(H4-,33,35,36,41,43,44,45,46,47)/b37-25-/t24?,26-/m1/s1.

What are the key properties of [(3S)-3-[[(2Z)-2-[4-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-1-carboxybutoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

[(3S)-3-[[(2Z)-2-[4-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-1-carboxybutoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate has a molecular weight of 763.86 g/mol, XLogP of -0.42, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[(2Z)-2-[4-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]phenoxy]-1-carboxybutoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is sourced from PubChem (CID 166746237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).