[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

C22H28N8O8S2 — CID 155373192

About [3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (PubChem CID 155373192) has the molecular formula C22H28N8O8S2 and a molecular weight of 596.65 g/mol. Its IUPAC name is [3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• PubChem CID: 155373192
• Molecular Formula: C22H28N8O8S2
• Molecular Weight: 596.65 g/mol
• Exact Mass: 596.15
• IUPAC Name: [3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• SMILES: [H]/N=C(\N)N1CCc2ccc(OCCO/N=C(\C(=O)NC3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)cc2C1
• InChI: InChI=1S/C22H28N8O8S2/c1-22(2)17(19(32)30(22)38-40(33,34)35)27-18(31)16(15-11-39-21(25)26-15)28-37-8-7-36-14-4-3-12-5-6-29(20(23)24)10-13(12)9-14/h3-4,9,11,17H,5-8,10H2,1-2H3,(H3,23,24)(H2,25,26)(H,27,31)(H,33,34,35)/b28-16-
• InChIKey: JZQFNTPGROQFNS-NTFVMDSBSA-N
• XLogP: -0.38
• TPSA: 235.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.65
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-amino-1,3-thiazol-4-yl)-2-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The IUPAC name of [3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (CID 155373192) is [3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

What is the SMILES notation for [3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The canonical SMILES for [3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is [H]/N=C(\N)N1CCc2ccc(OCCO/N=C(\C(=O)NC3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)cc2C1.

What is the InChIKey of [3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The InChIKey is JZQFNTPGROQFNS-NTFVMDSBSA-N. The full InChI is InChI=1S/C22H28N8O8S2/c1-22(2)17(19(32)30(22)38-40(33,34)35)27-18(31)16(15-11-39-21(25)26-15)28-37-8-7-36-14-4-3-12-5-6-29(20(23)24)10-13(12)9-14/h3-4,9,11,17H,5-8,10H2,1-2H3,(H3,23,24)(H2,25,26)(H,27,31)(H,33,34,35)/b28-16-.

What are the key properties of [3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate has a molecular weight of 596.65 g/mol, XLogP of -0.38, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is sourced from PubChem (CID 155373192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).