[3-[(3Z)-3-[2-[[6-[N'-(2-aminoethyl)carbamimidoyl]-3-pyridinyl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

C21H28N8O8S2 — CID 172932361

About [3-[(3Z)-3-[2-[[6-[N'-(2-aminoethyl)carbamimidoyl]-3-pyridinyl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

[3-[(3Z)-3-[2-[[6-[N'-(2-aminoethyl)carbamimidoyl]-3-pyridinyl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (PubChem CID 172932361) has the molecular formula C21H28N8O8S2 and a molecular weight of 584.64 g/mol. Its IUPAC name is [3-[(3Z)-3-[2-[[6-[N'-(2-aminoethyl)carbamimidoyl]-3-pyridinyl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3-[(3Z)-3-[2-[[6-[N'-(2-aminoethyl)carbamimidoyl]-3-pyridinyl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• PubChem CID: 172932361
• Molecular Formula: C21H28N8O8S2
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.15
• IUPAC Name: [3-[(3Z)-3-[2-[[6-[N'-(2-aminoethyl)carbamimidoyl]-3-pyridinyl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• SMILES: CC1(C)C(CC(=O)/C(=N\OCCOc2ccc(/C(N)=N/CCN)nc2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C21H28N8O8S2/c1-21(2)13(19(31)29(21)37-39(32,33)34)9-16(30)17(15-11-38-20(24)27-15)28-36-8-7-35-12-3-4-14(26-10-12)18(23)25-6-5-22/h3-4,10-11,13H,5-9,22H2,1-2H3,(H2,23,25)(H2,24,27)(H,32,33,34)/b28-17-
• InChIKey: ZSSHOEFUUKOFFL-QRQIAZFYSA-N
• XLogP: -0.49
• TPSA: 248.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	-0.49
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(3Z)-3-[2-[[6-[N'-(2-aminoethyl)carbamimidoyl]-3-pyridinyl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The IUPAC name of [3-[(3Z)-3-[2-[[6-[N'-(2-aminoethyl)carbamimidoyl]-3-pyridinyl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (CID 172932361) is [3-[(3Z)-3-[2-[[6-[N'-(2-aminoethyl)carbamimidoyl]-3-pyridinyl]oxy]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 [3-[(3Z)-3-[2-[[6-[N'-(2-aminoethyl)carbamimidoyl]-3-pyridinyl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The canonical SMILES for [3-[(3Z)-3-[2-[[6-[N'-(2-aminoethyl)carbamimidoyl]-3-pyridinyl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is CC1(C)C(CC(=O)/C(=N\OCCOc2ccc(/C(N)=N/CCN)nc2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

What is the InChIKey of [3-[(3Z)-3-[2-[[6-[N'-(2-aminoethyl)carbamimidoyl]-3-pyridinyl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The InChIKey is ZSSHOEFUUKOFFL-QRQIAZFYSA-N. The full InChI is InChI=1S/C21H28N8O8S2/c1-21(2)13(19(31)29(21)37-39(32,33)34)9-16(30)17(15-11-38-20(24)27-15)28-36-8-7-35-12-3-4-14(26-10-12)18(23)25-6-5-22/h3-4,10-11,13H,5-9,22H2,1-2H3,(H2,23,25)(H2,24,27)(H,32,33,34)/b28-17-.

What are the key properties of [3-[(3Z)-3-[2-[[6-[N'-(2-aminoethyl)carbamimidoyl]-3-pyridinyl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

[3-[(3Z)-3-[2-[[6-[N'-(2-aminoethyl)carbamimidoyl]-3-pyridinyl]oxy]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 584.64 g/mol, XLogP of -0.49, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3Z)-3-[2-[[6-[N'-(2-aminoethyl)carbamimidoyl]-3-pyridinyl]oxy]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 172932361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).