[(3S)-3-[[(2Z)-2-[2-[2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]pyrimidin-5-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

C23H28N10O10S2 — CID 135384230

About [(3S)-3-[[(2Z)-2-[2-[2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]pyrimidin-5-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

[(3S)-3-[[(2Z)-2-[2-[2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]pyrimidin-5-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 135384230) has the molecular formula C23H28N10O10S2 and a molecular weight of 668.67 g/mol. Its IUPAC name is [(3S)-3-[[(2Z)-2-[2-[2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]pyrimidin-5-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: [(3S)-3-[[(2Z)-2-[2-[2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]pyrimidin-5-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: 135384230
• Molecular Formula: C23H28N10O10S2
• Molecular Weight: 668.67 g/mol
• Exact Mass: 668.14
• IUPAC Name: [(3S)-3-[[(2Z)-2-[2-[2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]pyrimidin-5-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• SMILES: CC1(C)[C@H](NC(=O)/C(=N\OC(COc2cnc(-n3cc[n+](CCCN)c3)nc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)[O-]
• InChI: InChI=1S/C23H28N10O10S2/c1-23(2)17(19(35)33(23)43-45(38,39)40)29-18(34)16(14-11-44-21(25)28-14)30-42-15(20(36)37)10-41-13-8-26-22(27-9-13)32-7-6-31(12-32)5-3-4-24/h6-9,11-12,15,17H,3-5,10,24H2,1-2H3,(H4-,25,28,29,34,36,37,38,39,40)/b30-16-/t15?,17-/m1/s1
• InChIKey: FBXSQTIURKVXCM-FVNDKRKXSA-N
• XLogP: -2.31
• TPSA: 283.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.67
LogP ≤ 5	-2.31
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 [(3S)-3-[[(2Z)-2-[2-[2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]pyrimidin-5-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 [(3S)-3-[[(2Z)-2-[2-[2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]pyrimidin-5-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (CID 135384230) is [(3S)-3-[[(2Z)-2-[2-[2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]pyrimidin-5-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 [(3S)-3-[[(2Z)-2-[2-[2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]pyrimidin-5-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 [(3S)-3-[[(2Z)-2-[2-[2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]pyrimidin-5-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is CC1(C)[C@H](NC(=O)/C(=N\OC(COc2cnc(-n3cc[n+](CCCN)c3)nc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)[O-].

What is the InChIKey of [(3S)-3-[[(2Z)-2-[2-[2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]pyrimidin-5-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 FBXSQTIURKVXCM-FVNDKRKXSA-N. The full InChI is InChI=1S/C23H28N10O10S2/c1-23(2)17(19(35)33(23)43-45(38,39)40)29-18(34)16(14-11-44-21(25)28-14)30-42-15(20(36)37)10-41-13-8-26-22(27-9-13)32-7-6-31(12-32)5-3-4-24/h6-9,11-12,15,17H,3-5,10,24H2,1-2H3,(H4-,25,28,29,34,36,37,38,39,40)/b30-16-/t15?,17-/m1/s1.

What are the key properties of [(3S)-3-[[(2Z)-2-[2-[2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]pyrimidin-5-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

[(3S)-3-[[(2Z)-2-[2-[2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]pyrimidin-5-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 668.67 g/mol, XLogP of -2.31, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[(2Z)-2-[2-[2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]pyrimidin-5-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 135384230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).