[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-2-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-5-yl]oxy-1-carboxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

C25H30N8O10S2 — CID 172948646

About [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-2-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-5-yl]oxy-1-carboxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-2-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-5-yl]oxy-1-carboxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (PubChem CID 172948646) has the molecular formula C25H30N8O10S2 and a molecular weight of 666.70 g/mol. Its IUPAC name is [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-2-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-5-yl]oxy-1-carboxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate.

Molecular Properties

• Compound Name: [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-2-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-5-yl]oxy-1-carboxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• PubChem CID: 172948646
• Molecular Formula: C25H30N8O10S2
• Molecular Weight: 666.70 g/mol
• Exact Mass: 666.15
• IUPAC Name: [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-2-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-5-yl]oxy-1-carboxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• SMILES: Cn1c2ccc(OC[C@@H](O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)[O-])C3(C)C)c3csc(N)n3)C(=O)O)cc2c[n+]1CC1CNC1
• InChI: InChI=1S/C25H30N8O10S2/c1-25(2)20(22(35)33(25)43-45(38,39)40)29-21(34)19(16-12-44-24(26)28-16)30-42-18(23(36)37)11-41-15-4-5-17-14(6-15)10-32(31(17)3)9-13-7-27-8-13/h4-6,10,12-13,18,20,27H,7-9,11H2,1-3H3,(H4-,26,28,29,34,36,37,38,39,40)/b30-19-/t18-,20-/m1/s1
• InChIKey: FOJAGCXGKVRVSQ-XMKCVWSSSA-N
• XLogP: -1.53
• TPSA: 243.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.70
LogP ≤ 5	-1.53
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 [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-2-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-5-yl]oxy-1-carboxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The IUPAC name of [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-2-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-5-yl]oxy-1-carboxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (CID 172948646) is [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-2-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-5-yl]oxy-1-carboxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate.

What is the SMILES notation for [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-2-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-5-yl]oxy-1-carboxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The canonical SMILES for [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-2-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-5-yl]oxy-1-carboxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is Cn1c2ccc(OC[C@@H](O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)[O-])C3(C)C)c3csc(N)n3)C(=O)O)cc2c[n+]1CC1CNC1.

What is the InChIKey of [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-2-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-5-yl]oxy-1-carboxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The InChIKey is FOJAGCXGKVRVSQ-XMKCVWSSSA-N. The full InChI is InChI=1S/C25H30N8O10S2/c1-25(2)20(22(35)33(25)43-45(38,39)40)29-21(34)19(16-12-44-24(26)28-16)30-42-18(23(36)37)11-41-15-4-5-17-14(6-15)10-32(31(17)3)9-13-7-27-8-13/h4-6,10,12-13,18,20,27H,7-9,11H2,1-3H3,(H4-,26,28,29,34,36,37,38,39,40)/b30-19-/t18-,20-/m1/s1.

What are the key properties of [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-2-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-5-yl]oxy-1-carboxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-2-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-5-yl]oxy-1-carboxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate has a molecular weight of 666.70 g/mol, XLogP of -1.53, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-2-[2-(azetidin-3-ylmethyl)-1-methylindazol-2-ium-5-yl]oxy-1-carboxyethoxy]iminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is sourced from PubChem (CID 172948646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).