[(3S)-3-[(3Z)-3-[2-[4-[1-(3-aminopropyl)-2-[(3-fluoroazetidin-3-yl)methyl]pyrazol-2-ium-4-yl]phenoxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

C29H38FN8O8S2+ — CID 172935470

About [(3S)-3-[(3Z)-3-[2-[4-[1-(3-aminopropyl)-2-[(3-fluoroazetidin-3-yl)methyl]pyrazol-2-ium-4-yl]phenoxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

[(3S)-3-[(3Z)-3-[2-[4-[1-(3-aminopropyl)-2-[(3-fluoroazetidin-3-yl)methyl]pyrazol-2-ium-4-yl]phenoxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (PubChem CID 172935470) has the molecular formula C29H38FN8O8S2+ and a molecular weight of 709.80 g/mol. Its IUPAC name is [(3S)-3-[(3Z)-3-[2-[4-[1-(3-aminopropyl)-2-[(3-fluoroazetidin-3-yl)methyl]pyrazol-2-ium-4-yl]phenoxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(3S)-3-[(3Z)-3-[2-[4-[1-(3-aminopropyl)-2-[(3-fluoroazetidin-3-yl)methyl]pyrazol-2-ium-4-yl]phenoxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• PubChem CID: 172935470
• Molecular Formula: C29H38FN8O8S2+
• Molecular Weight: 709.80 g/mol
• Exact Mass: 709.22
• IUPAC Name: [(3S)-3-[(3Z)-3-[2-[4-[1-(3-aminopropyl)-2-[(3-fluoroazetidin-3-yl)methyl]pyrazol-2-ium-4-yl]phenoxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• SMILES: CC1(C)[C@H](CC(=O)/C(=N\OCCOc2ccc(-c3cn(CCCN)[n+](CC4(F)CNC4)c3)cc2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C29H37FN8O8S2/c1-28(2)22(26(40)38(28)46-48(41,42)43)12-24(39)25(23-15-47-27(32)34-23)35-45-11-10-44-21-6-4-19(5-7-21)20-13-36(9-3-8-31)37(14-20)18-29(30)16-33-17-29/h4-7,13-15,22,33H,3,8-12,16-18,31H2,1-2H3,(H2-,32,34,41,42,43)/p+1/b35-25-/t22-/m1/s1
• InChIKey: HXQJJBVOPYQLKU-DPGSGBJOSA-O
• XLogP: 0.87
• TPSA: 217.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.80
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(3Z)-3-[2-[4-[1-(3-aminopropyl)-2-[(3-fluoroazetidin-3-yl)methyl]pyrazol-2-ium-4-yl]phenoxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The IUPAC name of [(3S)-3-[(3Z)-3-[2-[4-[1-(3-aminopropyl)-2-[(3-fluoroazetidin-3-yl)methyl]pyrazol-2-ium-4-yl]phenoxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (CID 172935470) is [(3S)-3-[(3Z)-3-[2-[4-[1-(3-aminopropyl)-2-[(3-fluoroazetidin-3-yl)methyl]pyrazol-2-ium-4-yl]phenoxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

What is the SMILES notation for [(3S)-3-[(3Z)-3-[2-[4-[1-(3-aminopropyl)-2-[(3-fluoroazetidin-3-yl)methyl]pyrazol-2-ium-4-yl]phenoxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The canonical SMILES for [(3S)-3-[(3Z)-3-[2-[4-[1-(3-aminopropyl)-2-[(3-fluoroazetidin-3-yl)methyl]pyrazol-2-ium-4-yl]phenoxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is CC1(C)[C@H](CC(=O)/C(=N\OCCOc2ccc(-c3cn(CCCN)[n+](CC4(F)CNC4)c3)cc2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

What is the InChIKey of [(3S)-3-[(3Z)-3-[2-[4-[1-(3-aminopropyl)-2-[(3-fluoroazetidin-3-yl)methyl]pyrazol-2-ium-4-yl]phenoxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The InChIKey is HXQJJBVOPYQLKU-DPGSGBJOSA-O. The full InChI is InChI=1S/C29H37FN8O8S2/c1-28(2)22(26(40)38(28)46-48(41,42)43)12-24(39)25(23-15-47-27(32)34-23)35-45-11-10-44-21-6-4-19(5-7-21)20-13-36(9-3-8-31)37(14-20)18-29(30)16-33-17-29/h4-7,13-15,22,33H,3,8-12,16-18,31H2,1-2H3,(H2-,32,34,41,42,43)/p+1/b35-25-/t22-/m1/s1.

What are the key properties of [(3S)-3-[(3Z)-3-[2-[4-[1-(3-aminopropyl)-2-[(3-fluoroazetidin-3-yl)methyl]pyrazol-2-ium-4-yl]phenoxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

[(3S)-3-[(3Z)-3-[2-[4-[1-(3-aminopropyl)-2-[(3-fluoroazetidin-3-yl)methyl]pyrazol-2-ium-4-yl]phenoxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate has a molecular weight of 709.80 g/mol, XLogP of 0.87, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[(3Z)-3-[2-[4-[1-(3-aminopropyl)-2-[(3-fluoroazetidin-3-yl)methyl]pyrazol-2-ium-4-yl]phenoxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is sourced from PubChem (CID 172935470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).