(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-(pyrrolidin-3-ylmethyl)quinolin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetate

C30H32F3N6O12S2- — CID 172953245

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-(pyrrolidin-3-ylmethyl)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-(pyrrolidin-3-ylmethyl)quinolin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetate (PubChem CID 172953245) has the molecular formula C30H32F3N6O12S2- and a molecular weight of 789.74 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-(pyrrolidin-3-ylmethyl)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-(pyrrolidin-3-ylmethyl)quinolin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetate
• PubChem CID: 172953245
• Molecular Formula: C30H32F3N6O12S2-
• Molecular Weight: 789.74 g/mol
• Exact Mass: 789.15
• 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-(pyrrolidin-3-ylmethyl)quinolin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetate
• SMILES: CC1(C)C(CC(=O)/C(=N\O[C@@H](COc2ccc3nc(CC4CCNC4)ccc3c2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C28H32N6O10S2.C2HF3O2/c1-28(2)19(25(36)34(28)44-46(39,40)41)11-22(35)24(21-14-45-27(29)32-21)33-43-23(26(37)38)13-42-18-5-6-20-16(10-18)3-4-17(31-20)9-15-7-8-30-12-15;3-2(4,5)1(6)7/h3-6,10,14-15,19,23,30H,7-9,11-13H2,1-2H3,(H2,29,32)(H,37,38)(H,39,40,41);(H,6,7)/p-1/b33-24-;/t15?,19?,23-;/m0./s1
• InChIKey: MJYMDXJNCKMCBI-MXGGGZCUSA-M
• XLogP: 0.91
• TPSA: 273.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.74
LogP ≤ 5	0.91
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-(pyrrolidin-3-ylmethyl)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-(pyrrolidin-3-ylmethyl)quinolin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetate (CID 172953245) 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-(pyrrolidin-3-ylmethyl)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-(pyrrolidin-3-ylmethyl)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-(pyrrolidin-3-ylmethyl)quinolin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetate is CC1(C)C(CC(=O)/C(=N\O[C@@H](COc2ccc3nc(CC4CCNC4)ccc3c2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.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-(pyrrolidin-3-ylmethyl)quinolin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetate?

The InChIKey is MJYMDXJNCKMCBI-MXGGGZCUSA-M. The full InChI is InChI=1S/C28H32N6O10S2.C2HF3O2/c1-28(2)19(25(36)34(28)44-46(39,40)41)11-22(35)24(21-14-45-27(29)32-21)33-43-23(26(37)38)13-42-18-5-6-20-16(10-18)3-4-17(31-20)9-15-7-8-30-12-15;3-2(4,5)1(6)7/h3-6,10,14-15,19,23,30H,7-9,11-13H2,1-2H3,(H2,29,32)(H,37,38)(H,39,40,41);(H,6,7)/p-1/b33-24-;/t15?,19?,23-;/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-(pyrrolidin-3-ylmethyl)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-(pyrrolidin-3-ylmethyl)quinolin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetate has a molecular weight of 789.74 g/mol, XLogP of 0.91, 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-(pyrrolidin-3-ylmethyl)quinolin-6-yl]oxypropanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 172953245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).