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

C20H28N8O10S2 — CID 146611369

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

[3-[[2-[(1S)-2-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-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 146611369) has the molecular formula C20H28N8O10S2 and a molecular weight of 604.62 g/mol. Its IUPAC name is [3-[[2-[(1S)-2-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-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-[[2-[(1S)-2-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-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: 146611369
• Molecular Formula: C20H28N8O10S2
• Molecular Weight: 604.62 g/mol
• Exact Mass: 604.14
• IUPAC Name: [3-[[2-[(1S)-2-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-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(OC[C@H](ON=C(C(=O)NC2C(=O)N(OS(=O)(=O)[O-])C2(C)C)c2csc(N)n2)C(=O)O)cn1CCCN
• InChI: InChI=1S/C20H28N8O10S2/c1-20(2)15(17(30)28(20)38-40(33,34)35)24-16(29)14(12-10-39-19(22)23-12)25-37-13(18(31)32)9-36-11-7-26(3)27(8-11)6-4-5-21/h7-8,10,13,15H,4-6,9,21H2,1-3H3,(H4-,22,23,24,29,31,32,33,34,35)/t13-,15?/m0/s1
• InChIKey: GDMZUOBLRSWMSP-CFMCSPIPSA-N
• XLogP: -2.55
• TPSA: 257.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.62
LogP ≤ 5	-2.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-[[2-[(1S)-2-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-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-[[2-[(1S)-2-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (CID 146611369) is [3-[[2-[(1S)-2-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-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-[[2-[(1S)-2-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-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-[[2-[(1S)-2-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-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(OC[C@H](ON=C(C(=O)NC2C(=O)N(OS(=O)(=O)[O-])C2(C)C)c2csc(N)n2)C(=O)O)cn1CCCN.

What is the InChIKey of [3-[[2-[(1S)-2-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-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 GDMZUOBLRSWMSP-CFMCSPIPSA-N. The full InChI is InChI=1S/C20H28N8O10S2/c1-20(2)15(17(30)28(20)38-40(33,34)35)24-16(29)14(12-10-39-19(22)23-12)25-37-13(18(31)32)9-36-11-7-26(3)27(8-11)6-4-5-21/h7-8,10,13,15H,4-6,9,21H2,1-3H3,(H4-,22,23,24,29,31,32,33,34,35)/t13-,15?/m0/s1.

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

[3-[[2-[(1S)-2-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-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 604.62 g/mol, XLogP of -2.55, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[(1S)-2-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-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 146611369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).