[3-[[(2Z)-2-[(1S)-2-[6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]pyridazin-3-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

C24H30N10O10S2 — CID 135383439

About [3-[[(2Z)-2-[(1S)-2-[6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]pyridazin-3-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

[3-[[(2Z)-2-[(1S)-2-[6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]pyridazin-3-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (PubChem CID 135383439) has the molecular formula C24H30N10O10S2 and a molecular weight of 682.70 g/mol. Its IUPAC name is [3-[[(2Z)-2-[(1S)-2-[6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]pyridazin-3-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate.

Molecular Properties

• Compound Name: [3-[[(2Z)-2-[(1S)-2-[6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]pyridazin-3-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• PubChem CID: 135383439
• Molecular Formula: C24H30N10O10S2
• Molecular Weight: 682.70 g/mol
• Exact Mass: 682.16
• IUPAC Name: [3-[[(2Z)-2-[(1S)-2-[6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]pyridazin-3-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• SMILES: C[n+]1cc(-c2ccc(OC[C@H](O/N=C(\C(=O)NC3C(=O)N(OS(=O)(=O)[O-])C3(C)C)c3csc(N)n3)C(=O)O)nn2)cn1CCCN
• InChI: InChI=1S/C24H30N10O10S2/c1-24(2)19(21(36)34(24)44-46(39,40)41)28-20(35)18(15-12-45-23(26)27-15)31-43-16(22(37)38)11-42-17-6-5-14(29-30-17)13-9-32(3)33(10-13)8-4-7-25/h5-6,9-10,12,16,19H,4,7-8,11,25H2,1-3H3,(H4-,26,27,28,35,37,38,39,40,41)/b31-18-/t16-,19?/m0/s1
• InChIKey: NILNNHZBISCOIS-SFRXGQBESA-N
• XLogP: -2.09
• TPSA: 283.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.70
LogP ≤ 5	-2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[(2Z)-2-[(1S)-2-[6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]pyridazin-3-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The IUPAC name of [3-[[(2Z)-2-[(1S)-2-[6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]pyridazin-3-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (CID 135383439) is [3-[[(2Z)-2-[(1S)-2-[6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]pyridazin-3-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate.

What is the SMILES notation for [3-[[(2Z)-2-[(1S)-2-[6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]pyridazin-3-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The canonical SMILES for [3-[[(2Z)-2-[(1S)-2-[6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]pyridazin-3-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is C[n+]1cc(-c2ccc(OC[C@H](O/N=C(\C(=O)NC3C(=O)N(OS(=O)(=O)[O-])C3(C)C)c3csc(N)n3)C(=O)O)nn2)cn1CCCN.

What is the InChIKey of [3-[[(2Z)-2-[(1S)-2-[6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]pyridazin-3-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The InChIKey is NILNNHZBISCOIS-SFRXGQBESA-N. The full InChI is InChI=1S/C24H30N10O10S2/c1-24(2)19(21(36)34(24)44-46(39,40)41)28-20(35)18(15-12-45-23(26)27-15)31-43-16(22(37)38)11-42-17-6-5-14(29-30-17)13-9-32(3)33(10-13)8-4-7-25/h5-6,9-10,12,16,19H,4,7-8,11,25H2,1-3H3,(H4-,26,27,28,35,37,38,39,40,41)/b31-18-/t16-,19?/m0/s1.

What are the key properties of [3-[[(2Z)-2-[(1S)-2-[6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]pyridazin-3-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

[3-[[(2Z)-2-[(1S)-2-[6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]pyridazin-3-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate has a molecular weight of 682.70 g/mol, XLogP of -2.09, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2Z)-2-[(1S)-2-[6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]pyridazin-3-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is sourced from PubChem (CID 135383439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).