[3-[[2-[2-[4-[N'-(3-aminopropyl)carbamimidoyl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

C22H30N8O8S2 — CID 78144905

About [3-[[2-[2-[4-[N'-(3-aminopropyl)carbamimidoyl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

[3-[[2-[2-[4-[N'-(3-aminopropyl)carbamimidoyl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (PubChem CID 78144905) has the molecular formula C22H30N8O8S2 and a molecular weight of 598.66 g/mol. Its IUPAC name is [3-[[2-[2-[4-[N'-(3-aminopropyl)carbamimidoyl]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-[[2-[2-[4-[N'-(3-aminopropyl)carbamimidoyl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• PubChem CID: 78144905
• Molecular Formula: C22H30N8O8S2
• Molecular Weight: 598.66 g/mol
• Exact Mass: 598.16
• IUPAC Name: [3-[[2-[2-[4-[N'-(3-aminopropyl)carbamimidoyl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• SMILES: CC1(C)C(NC(=O)C(=NOCCOc2ccc(/C(N)=N/CCCN)cc2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C22H30N8O8S2/c1-22(2)17(20(32)30(22)38-40(33,34)35)28-19(31)16(15-12-39-21(25)27-15)29-37-11-10-36-14-6-4-13(5-7-14)18(24)26-9-3-8-23/h4-7,12,17H,3,8-11,23H2,1-2H3,(H2,24,26)(H2,25,27)(H,28,31)(H,33,34,35)
• InChIKey: FQNDEKJXIFRHHH-UHFFFAOYSA-N
• XLogP: -0.58
• TPSA: 247.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.66
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-[[2-[2-[4-[N'-(3-aminopropyl)carbamimidoyl]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-[[2-[2-[4-[N'-(3-aminopropyl)carbamimidoyl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (CID 78144905) is [3-[[2-[2-[4-[N'-(3-aminopropyl)carbamimidoyl]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-[[2-[2-[4-[N'-(3-aminopropyl)carbamimidoyl]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-[[2-[2-[4-[N'-(3-aminopropyl)carbamimidoyl]phenoxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is CC1(C)C(NC(=O)C(=NOCCOc2ccc(/C(N)=N/CCCN)cc2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

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

The InChIKey is FQNDEKJXIFRHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O8S2/c1-22(2)17(20(32)30(22)38-40(33,34)35)28-19(31)16(15-12-39-21(25)27-15)29-37-11-10-36-14-6-4-13(5-7-14)18(24)26-9-3-8-23/h4-7,12,17H,3,8-11,23H2,1-2H3,(H2,24,26)(H2,25,27)(H,28,31)(H,33,34,35).

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

[3-[[2-[2-[4-[N'-(3-aminopropyl)carbamimidoyl]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 598.66 g/mol, XLogP of -0.58, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[2-[4-[N'-(3-aminopropyl)carbamimidoyl]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 78144905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).