[(3S)-3-[(3Z)-3-[2-[4-[1-(2-aminoethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

C26H31N7O10S2 — CID 172973459

About [(3S)-3-[(3Z)-3-[2-[4-[1-(2-aminoethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

[(3S)-3-[(3Z)-3-[2-[4-[1-(2-aminoethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (PubChem CID 172973459) has the molecular formula C26H31N7O10S2 and a molecular weight of 665.71 g/mol. Its IUPAC name is [(3S)-3-[(3Z)-3-[2-[4-[1-(2-aminoethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate.

Molecular Properties

• Compound Name: [(3S)-3-[(3Z)-3-[2-[4-[1-(2-aminoethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• PubChem CID: 172973459
• Molecular Formula: C26H31N7O10S2
• Molecular Weight: 665.71 g/mol
• Exact Mass: 665.16
• IUPAC Name: [(3S)-3-[(3Z)-3-[2-[4-[1-(2-aminoethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• SMILES: C[n+]1cc(-c2ccc(OCC(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)cn1CCN
• InChI: InChI=1S/C26H31N7O10S2/c1-26(2)18(23(35)33(26)43-45(38,39)40)10-20(34)22(19-14-44-25(28)29-19)30-42-21(24(36)37)13-41-17-6-4-15(5-7-17)16-11-31(3)32(12-16)9-8-27/h4-7,11-12,14,18,21H,8-10,13,27H2,1-3H3,(H3-,28,29,36,37,38,39,40)/b30-22-/t18-,21?/m1/s1
• InChIKey: BVNMRIKEFXBSDI-DRZDOFINSA-N
• XLogP: -0.18
• TPSA: 245.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.71
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	3
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-[4-[1-(2-aminoethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The IUPAC name of [(3S)-3-[(3Z)-3-[2-[4-[1-(2-aminoethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (CID 172973459) is [(3S)-3-[(3Z)-3-[2-[4-[1-(2-aminoethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate.

What is the SMILES notation for [(3S)-3-[(3Z)-3-[2-[4-[1-(2-aminoethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The canonical SMILES for [(3S)-3-[(3Z)-3-[2-[4-[1-(2-aminoethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is C[n+]1cc(-c2ccc(OCC(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)cn1CCN.

What is the InChIKey of [(3S)-3-[(3Z)-3-[2-[4-[1-(2-aminoethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The InChIKey is BVNMRIKEFXBSDI-DRZDOFINSA-N. The full InChI is InChI=1S/C26H31N7O10S2/c1-26(2)18(23(35)33(26)43-45(38,39)40)10-20(34)22(19-14-44-25(28)29-19)30-42-21(24(36)37)13-41-17-6-4-15(5-7-17)16-11-31(3)32(12-16)9-8-27/h4-7,11-12,14,18,21H,8-10,13,27H2,1-3H3,(H3-,28,29,36,37,38,39,40)/b30-22-/t18-,21?/m1/s1.

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

[(3S)-3-[(3Z)-3-[2-[4-[1-(2-aminoethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate has a molecular weight of 665.71 g/mol, XLogP of -0.18, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[(3Z)-3-[2-[4-[1-(2-aminoethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is sourced from PubChem (CID 172973459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).