(2S)-3-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetate

C29H34F3N7O11S2 — CID 172939509

About (2S)-3-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetate

(2S)-3-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetate (PubChem CID 172939509) has the molecular formula C29H34F3N7O11S2 and a molecular weight of 777.76 g/mol. Its IUPAC name is (2S)-3-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: (2S)-3-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetate
• PubChem CID: 172939509
• Molecular Formula: C29H34F3N7O11S2
• Molecular Weight: 777.76 g/mol
• Exact Mass: 777.17
• IUPAC Name: (2S)-3-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetate
• SMILES: C[C@@H]1[C@H](CC(=O)/C(=N\O[C@@](C)(COc2ccc(-c3cn(CCCN)[n+](C)c3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C27H33N7O9S2.C2HF3O2/c1-16-20(24(36)34(16)45(39,40)41)11-22(35)23(21-14-44-26(29)30-21)31-43-27(2,25(37)38)15-42-19-7-5-17(6-8-19)18-12-32(3)33(13-18)10-4-9-28;3-2(4,5)1(6)7/h5-8,12-14,16,20H,4,9-11,15,28H2,1-3H3,(H3-,29,30,37,38,39,40,41);(H,6,7)/b31-23-;/t16-,20+,27+;/m1./s1
• InChIKey: ZKBKMUVKGNMUBU-LNFAOUNASA-N
• XLogP: -0.08
• TPSA: 273.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.76
LogP ≤ 5	-0.08
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 (2S)-3-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetate?

The IUPAC name of (2S)-3-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetate (CID 172939509) is (2S)-3-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetate.

What is the SMILES notation for (2S)-3-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetate?

The canonical SMILES for (2S)-3-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetate is C[C@@H]1[C@H](CC(=O)/C(=N\O[C@@](C)(COc2ccc(-c3cn(CCCN)[n+](C)c3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O.O=C([O-])C(F)(F)F.

What is the InChIKey of (2S)-3-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetate?

The InChIKey is ZKBKMUVKGNMUBU-LNFAOUNASA-N. The full InChI is InChI=1S/C27H33N7O9S2.C2HF3O2/c1-16-20(24(36)34(16)45(39,40)41)11-22(35)23(21-14-44-26(29)30-21)31-43-27(2,25(37)38)15-42-19-7-5-17(6-8-19)18-12-32(3)33(13-18)10-4-9-28;3-2(4,5)1(6)7/h5-8,12-14,16,20H,4,9-11,15,28H2,1-3H3,(H3-,29,30,37,38,39,40,41);(H,6,7)/b31-23-;/t16-,20+,27+;/m1./s1.

What are the key properties of (2S)-3-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetate?

(2S)-3-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetate has a molecular weight of 777.76 g/mol, XLogP of -0.08, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 172939509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).