[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-[6-[N'-(6-azaspiro[3.4]octan-2-yl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

C29H38N8O8S2 — CID 168891601

About [3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-[6-[N'-(6-azaspiro[3.4]octan-2-yl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-[6-[N'-(6-azaspiro[3.4]octan-2-yl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (PubChem CID 168891601) has the molecular formula C29H38N8O8S2 and a molecular weight of 690.81 g/mol. Its IUPAC name is [3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-[6-[N'-(6-azaspiro[3.4]octan-2-yl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]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-[1-[6-[N'-(6-azaspiro[3.4]octan-2-yl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• PubChem CID: 168891601
• Molecular Formula: C29H38N8O8S2
• Molecular Weight: 690.81 g/mol
• Exact Mass: 690.23
• IUPAC Name: [3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-[6-[N'-(6-azaspiro[3.4]octan-2-yl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• SMILES: CC(O/N=C(\C(=O)NC1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)C1CCc2cc(/C(N)=N/C3CC4(CCNC4)C3)ccc2O1
• InChI: InChI=1S/C29H38N8O8S2/c1-15(20-6-4-16-10-17(5-7-21(16)43-20)24(30)33-18-11-29(12-18)8-9-32-14-29)44-36-22(19-13-46-27(31)34-19)25(38)35-23-26(39)37(28(23,2)3)45-47(40,41)42/h5,7,10,13,15,18,20,23,32H,4,6,8-9,11-12,14H2,1-3H3,(H2,30,33)(H2,31,34)(H,35,38)(H,40,41,42)/b36-22-
• InChIKey: BJJQSAMAEZLIOE-ICUTVXMZSA-N
• XLogP: 0.92
• TPSA: 233.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.81
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-[1-[6-[N'-(6-azaspiro[3.4]octan-2-yl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]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-[1-[6-[N'-(6-azaspiro[3.4]octan-2-yl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (CID 168891601) is [3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-[6-[N'-(6-azaspiro[3.4]octan-2-yl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]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-[1-[6-[N'-(6-azaspiro[3.4]octan-2-yl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]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-[1-[6-[N'-(6-azaspiro[3.4]octan-2-yl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is CC(O/N=C(\C(=O)NC1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)C1CCc2cc(/C(N)=N/C3CC4(CCNC4)C3)ccc2O1.

What is the InChIKey of [3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-[6-[N'-(6-azaspiro[3.4]octan-2-yl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The InChIKey is BJJQSAMAEZLIOE-ICUTVXMZSA-N. The full InChI is InChI=1S/C29H38N8O8S2/c1-15(20-6-4-16-10-17(5-7-21(16)43-20)24(30)33-18-11-29(12-18)8-9-32-14-29)44-36-22(19-13-46-27(31)34-19)25(38)35-23-26(39)37(28(23,2)3)45-47(40,41)42/h5,7,10,13,15,18,20,23,32H,4,6,8-9,11-12,14H2,1-3H3,(H2,30,33)(H2,31,34)(H,35,38)(H,40,41,42)/b36-22-.

What are the key properties of [3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-[6-[N'-(6-azaspiro[3.4]octan-2-yl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

[3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-[6-[N'-(6-azaspiro[3.4]octan-2-yl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate has a molecular weight of 690.81 g/mol, XLogP of 0.92, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-[6-[N'-(6-azaspiro[3.4]octan-2-yl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is sourced from PubChem (CID 168891601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).