(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[2-[(5,5-dimethylpyrrolidin-3-yl)methyl]quinolin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetate

C32H36F3N6O12S2- — CID 172950227

About (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[2-[(5,5-dimethylpyrrolidin-3-yl)methyl]quinolin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetate

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[2-[(5,5-dimethylpyrrolidin-3-yl)methyl]quinolin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetate (PubChem CID 172950227) has the molecular formula C32H36F3N6O12S2- and a molecular weight of 817.80 g/mol. Its IUPAC name is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[2-[(5,5-dimethylpyrrolidin-3-yl)methyl]quinolin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[2-[(5,5-dimethylpyrrolidin-3-yl)methyl]quinolin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetate
• PubChem CID: 172950227
• Molecular Formula: C32H36F3N6O12S2-
• Molecular Weight: 817.80 g/mol
• Exact Mass: 817.18
• IUPAC Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[2-[(5,5-dimethylpyrrolidin-3-yl)methyl]quinolin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetate
• SMILES: CC1(C)CC(Cc2ccc3cc(OC[C@H](O/N=C(\C(=O)CC4C(=O)N(OS(=O)(=O)O)C4(C)C)c4csc(N)n4)C(=O)O)ccc3n2)CN1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C30H36N6O10S2.C2HF3O2/c1-29(2)12-16(13-32-29)9-18-6-5-17-10-19(7-8-21(17)33-18)44-14-24(27(39)40)45-35-25(22-15-47-28(31)34-22)23(37)11-20-26(38)36(30(20,3)4)46-48(41,42)43;3-2(4,5)1(6)7/h5-8,10,15-16,20,24,32H,9,11-14H2,1-4H3,(H2,31,34)(H,39,40)(H,41,42,43);(H,6,7)/p-1/b35-25-;/t16?,20?,24-;/m0./s1
• InChIKey: NYZRUWXSJZRVRX-CFDVHNSZSA-M
• XLogP: 1.69
• TPSA: 273.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.80
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[2-[(5,5-dimethylpyrrolidin-3-yl)methyl]quinolin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetate?

The IUPAC name of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[2-[(5,5-dimethylpyrrolidin-3-yl)methyl]quinolin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetate (CID 172950227) is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[2-[(5,5-dimethylpyrrolidin-3-yl)methyl]quinolin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetate.

What is the SMILES notation for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[2-[(5,5-dimethylpyrrolidin-3-yl)methyl]quinolin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetate?

The canonical SMILES for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[2-[(5,5-dimethylpyrrolidin-3-yl)methyl]quinolin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetate is CC1(C)CC(Cc2ccc3cc(OC[C@H](O/N=C(\C(=O)CC4C(=O)N(OS(=O)(=O)O)C4(C)C)c4csc(N)n4)C(=O)O)ccc3n2)CN1.O=C([O-])C(F)(F)F.

What is the InChIKey of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[2-[(5,5-dimethylpyrrolidin-3-yl)methyl]quinolin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetate?

The InChIKey is NYZRUWXSJZRVRX-CFDVHNSZSA-M. The full InChI is InChI=1S/C30H36N6O10S2.C2HF3O2/c1-29(2)12-16(13-32-29)9-18-6-5-17-10-19(7-8-21(17)33-18)44-14-24(27(39)40)45-35-25(22-15-47-28(31)34-22)23(37)11-20-26(38)36(30(20,3)4)46-48(41,42)43;3-2(4,5)1(6)7/h5-8,10,15-16,20,24,32H,9,11-14H2,1-4H3,(H2,31,34)(H,39,40)(H,41,42,43);(H,6,7)/p-1/b35-25-;/t16?,20?,24-;/m0./s1.

What are the key properties of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[2-[(5,5-dimethylpyrrolidin-3-yl)methyl]quinolin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetate?

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[2-[(5,5-dimethylpyrrolidin-3-yl)methyl]quinolin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetate has a molecular weight of 817.80 g/mol, XLogP of 1.69, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[2-[(5,5-dimethylpyrrolidin-3-yl)methyl]quinolin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 172950227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).