[3-[[(2Z)-2-[2-[[2-[N'-[3-(aminomethylideneamino)propyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

C25H34N10O8S2 — CID 156676140

About [3-[[(2Z)-2-[2-[[2-[N'-[3-(aminomethylideneamino)propyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

[3-[[(2Z)-2-[2-[[2-[N'-[3-(aminomethylideneamino)propyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (PubChem CID 156676140) has the molecular formula C25H34N10O8S2 and a molecular weight of 666.74 g/mol. Its IUPAC name is [3-[[(2Z)-2-[2-[[2-[N'-[3-(aminomethylideneamino)propyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]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-[[2-[N'-[3-(aminomethylideneamino)propyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• PubChem CID: 156676140
• Molecular Formula: C25H34N10O8S2
• Molecular Weight: 666.74 g/mol
• Exact Mass: 666.20
• IUPAC Name: [3-[[(2Z)-2-[2-[[2-[N'-[3-(aminomethylideneamino)propyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]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(=N\OCCOc2ccc3c(c2)CN(/C(N)=N/CCC/N=C/N)C3)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C25H34N10O8S2/c1-25(2)20(22(37)35(25)43-45(38,39)40)32-21(36)19(18-13-44-24(28)31-18)33-42-9-8-41-17-5-4-15-11-34(12-16(15)10-17)23(27)30-7-3-6-29-14-26/h4-5,10,13-14,20H,3,6-9,11-12H2,1-2H3,(H2,26,29)(H2,27,30)(H2,28,31)(H,32,36)(H,38,39,40)/b33-19-
• InChIKey: ZETNSCXVHJWMKP-APTWKGOFSA-N
• XLogP: -0.63
• TPSA: 262.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.74
LogP ≤ 5	-0.63
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-[[(2Z)-2-[2-[[2-[N'-[3-(aminomethylideneamino)propyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]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-[[2-[N'-[3-(aminomethylideneamino)propyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (CID 156676140) is [3-[[(2Z)-2-[2-[[2-[N'-[3-(aminomethylideneamino)propyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]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-[[2-[N'-[3-(aminomethylideneamino)propyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]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-[[2-[N'-[3-(aminomethylideneamino)propyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]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(=N\OCCOc2ccc3c(c2)CN(/C(N)=N/CCC/N=C/N)C3)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

What is the InChIKey of [3-[[(2Z)-2-[2-[[2-[N'-[3-(aminomethylideneamino)propyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The InChIKey is ZETNSCXVHJWMKP-APTWKGOFSA-N. The full InChI is InChI=1S/C25H34N10O8S2/c1-25(2)20(22(37)35(25)43-45(38,39)40)32-21(36)19(18-13-44-24(28)31-18)33-42-9-8-41-17-5-4-15-11-34(12-16(15)10-17)23(27)30-7-3-6-29-14-26/h4-5,10,13-14,20H,3,6-9,11-12H2,1-2H3,(H2,26,29)(H2,27,30)(H2,28,31)(H,32,36)(H,38,39,40)/b33-19-.

What are the key properties of [3-[[(2Z)-2-[2-[[2-[N'-[3-(aminomethylideneamino)propyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

[3-[[(2Z)-2-[2-[[2-[N'-[3-(aminomethylideneamino)propyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]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 666.74 g/mol, XLogP of -0.63, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2Z)-2-[2-[[2-[N'-[3-(aminomethylideneamino)propyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]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 156676140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).