[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1-carboxy-2-[4-[6-[2-(3-hydroxyazetidin-3-yl)ethyl]-1-methylpyridin-1-ium-3-yl]phenoxy]ethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

C31H36N6O11S2 — CID 172919185

About [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1-carboxy-2-[4-[6-[2-(3-hydroxyazetidin-3-yl)ethyl]-1-methylpyridin-1-ium-3-yl]phenoxy]ethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1-carboxy-2-[4-[6-[2-(3-hydroxyazetidin-3-yl)ethyl]-1-methylpyridin-1-ium-3-yl]phenoxy]ethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (PubChem CID 172919185) has the molecular formula C31H36N6O11S2 and a molecular weight of 732.79 g/mol. Its IUPAC name is [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1-carboxy-2-[4-[6-[2-(3-hydroxyazetidin-3-yl)ethyl]-1-methylpyridin-1-ium-3-yl]phenoxy]ethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate.

Molecular Properties

• Compound Name: [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1-carboxy-2-[4-[6-[2-(3-hydroxyazetidin-3-yl)ethyl]-1-methylpyridin-1-ium-3-yl]phenoxy]ethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• PubChem CID: 172919185
• Molecular Formula: C31H36N6O11S2
• Molecular Weight: 732.79 g/mol
• Exact Mass: 732.19
• IUPAC Name: [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1-carboxy-2-[4-[6-[2-(3-hydroxyazetidin-3-yl)ethyl]-1-methylpyridin-1-ium-3-yl]phenoxy]ethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• SMILES: C[n+]1cc(-c2ccc(OC[C@H](O/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)[O-])C3(C)C)c3csc(N)n3)C(=O)O)cc2)ccc1CCC1(O)CNC1
• InChI: InChI=1S/C31H36N6O11S2/c1-30(2)22(27(39)37(30)48-50(43,44)45)12-24(38)26(23-15-49-29(32)34-23)35-47-25(28(40)41)14-46-21-8-5-18(6-9-21)19-4-7-20(36(3)13-19)10-11-31(42)16-33-17-31/h4-9,13,15,22,25,33,42H,10-12,14,16-17H2,1-3H3,(H3-,32,34,40,41,43,44,45)/b35-26-/t22-,25+/m1/s1
• InChIKey: WRBXLQNDODVZJL-WADWMLRQSA-N
• XLogP: 0.32
• TPSA: 246.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.79
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1-carboxy-2-[4-[6-[2-(3-hydroxyazetidin-3-yl)ethyl]-1-methylpyridin-1-ium-3-yl]phenoxy]ethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The IUPAC name of [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1-carboxy-2-[4-[6-[2-(3-hydroxyazetidin-3-yl)ethyl]-1-methylpyridin-1-ium-3-yl]phenoxy]ethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (CID 172919185) is [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1-carboxy-2-[4-[6-[2-(3-hydroxyazetidin-3-yl)ethyl]-1-methylpyridin-1-ium-3-yl]phenoxy]ethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate.

What is the SMILES notation for [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1-carboxy-2-[4-[6-[2-(3-hydroxyazetidin-3-yl)ethyl]-1-methylpyridin-1-ium-3-yl]phenoxy]ethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The canonical SMILES for [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1-carboxy-2-[4-[6-[2-(3-hydroxyazetidin-3-yl)ethyl]-1-methylpyridin-1-ium-3-yl]phenoxy]ethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is C[n+]1cc(-c2ccc(OC[C@H](O/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)[O-])C3(C)C)c3csc(N)n3)C(=O)O)cc2)ccc1CCC1(O)CNC1.

What is the InChIKey of [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1-carboxy-2-[4-[6-[2-(3-hydroxyazetidin-3-yl)ethyl]-1-methylpyridin-1-ium-3-yl]phenoxy]ethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The InChIKey is WRBXLQNDODVZJL-WADWMLRQSA-N. The full InChI is InChI=1S/C31H36N6O11S2/c1-30(2)22(27(39)37(30)48-50(43,44)45)12-24(38)26(23-15-49-29(32)34-23)35-47-25(28(40)41)14-46-21-8-5-18(6-9-21)19-4-7-20(36(3)13-19)10-11-31(42)16-33-17-31/h4-9,13,15,22,25,33,42H,10-12,14,16-17H2,1-3H3,(H3-,32,34,40,41,43,44,45)/b35-26-/t22-,25+/m1/s1.

What are the key properties of [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1-carboxy-2-[4-[6-[2-(3-hydroxyazetidin-3-yl)ethyl]-1-methylpyridin-1-ium-3-yl]phenoxy]ethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1-carboxy-2-[4-[6-[2-(3-hydroxyazetidin-3-yl)ethyl]-1-methylpyridin-1-ium-3-yl]phenoxy]ethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate has a molecular weight of 732.79 g/mol, XLogP of 0.32, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1-carboxy-2-[4-[6-[2-(3-hydroxyazetidin-3-yl)ethyl]-1-methylpyridin-1-ium-3-yl]phenoxy]ethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is sourced from PubChem (CID 172919185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).