[3-[[(2Z)-2-[2-[4-[1-(3-aminopropyl)-2-imino-3-methylimidazol-4-yl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

C25H33N9O8S2 — CID 129281695

About [3-[[(2Z)-2-[2-[4-[1-(3-aminopropyl)-2-imino-3-methylimidazol-4-yl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

[3-[[(2Z)-2-[2-[4-[1-(3-aminopropyl)-2-imino-3-methylimidazol-4-yl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (PubChem CID 129281695) has the molecular formula C25H33N9O8S2 and a molecular weight of 651.73 g/mol. Its IUPAC name is [3-[[(2Z)-2-[2-[4-[1-(3-aminopropyl)-2-imino-3-methylimidazol-4-yl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3-[[(2Z)-2-[2-[4-[1-(3-aminopropyl)-2-imino-3-methylimidazol-4-yl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• PubChem CID: 129281695
• Molecular Formula: C25H33N9O8S2
• Molecular Weight: 651.73 g/mol
• Exact Mass: 651.19
• IUPAC Name: [3-[[(2Z)-2-[2-[4-[1-(3-aminopropyl)-2-imino-3-methylimidazol-4-yl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• SMILES: [H]/N=c1\n(CCCN)cc(-c2ccc(OCCO/N=C(\C(=O)NC3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)cc2)n1C
• InChI: InChI=1S/C25H33N9O8S2/c1-25(2)20(22(36)34(25)42-44(37,38)39)30-21(35)19(17-14-43-23(27)29-17)31-41-12-11-40-16-7-5-15(6-8-16)18-13-33(10-4-9-26)24(28)32(18)3/h5-8,13-14,20,28H,4,9-12,26H2,1-3H3,(H2,27,29)(H,30,35)(H,37,38,39)/b28-24-,31-19-
• InChIKey: HMTUHEXUEDYTEJ-ADPFWCGRSA-N
• XLogP: 0.00
• TPSA: 242.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.73
LogP ≤ 5	0.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[(2Z)-2-[2-[4-[1-(3-aminopropyl)-2-imino-3-methylimidazol-4-yl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The IUPAC name of [3-[[(2Z)-2-[2-[4-[1-(3-aminopropyl)-2-imino-3-methylimidazol-4-yl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (CID 129281695) is [3-[[(2Z)-2-[2-[4-[1-(3-aminopropyl)-2-imino-3-methylimidazol-4-yl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

What is the SMILES notation for [3-[[(2Z)-2-[2-[4-[1-(3-aminopropyl)-2-imino-3-methylimidazol-4-yl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The canonical SMILES for [3-[[(2Z)-2-[2-[4-[1-(3-aminopropyl)-2-imino-3-methylimidazol-4-yl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is [H]/N=c1\n(CCCN)cc(-c2ccc(OCCO/N=C(\C(=O)NC3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)cc2)n1C.

What is the InChIKey of [3-[[(2Z)-2-[2-[4-[1-(3-aminopropyl)-2-imino-3-methylimidazol-4-yl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The InChIKey is HMTUHEXUEDYTEJ-ADPFWCGRSA-N. The full InChI is InChI=1S/C25H33N9O8S2/c1-25(2)20(22(36)34(25)42-44(37,38)39)30-21(35)19(17-14-43-23(27)29-17)31-41-12-11-40-16-7-5-15(6-8-16)18-13-33(10-4-9-26)24(28)32(18)3/h5-8,13-14,20,28H,4,9-12,26H2,1-3H3,(H2,27,29)(H,30,35)(H,37,38,39)/b28-24-,31-19-.

What are the key properties of [3-[[(2Z)-2-[2-[4-[1-(3-aminopropyl)-2-imino-3-methylimidazol-4-yl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

[3-[[(2Z)-2-[2-[4-[1-(3-aminopropyl)-2-imino-3-methylimidazol-4-yl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate has a molecular weight of 651.73 g/mol, XLogP of 0.00, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2Z)-2-[2-[4-[1-(3-aminopropyl)-2-imino-3-methylimidazol-4-yl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is sourced from PubChem (CID 129281695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).