3-[4-[1-(3-aminopropyl)-2,5-dimethylpyrazol-2-ium-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetate

C29H35F3N8O12S2 — CID 135384438

About 3-[4-[1-(3-aminopropyl)-2,5-dimethylpyrazol-2-ium-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetate

3-[4-[1-(3-aminopropyl)-2,5-dimethylpyrazol-2-ium-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetate (PubChem CID 135384438) has the molecular formula C29H35F3N8O12S2 and a molecular weight of 808.77 g/mol. Its IUPAC name is 3-[4-[1-(3-aminopropyl)-2,5-dimethylpyrazol-2-ium-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 3-[4-[1-(3-aminopropyl)-2,5-dimethylpyrazol-2-ium-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetate
• PubChem CID: 135384438
• Molecular Formula: C29H35F3N8O12S2
• Molecular Weight: 808.77 g/mol
• Exact Mass: 808.18
• IUPAC Name: 3-[4-[1-(3-aminopropyl)-2,5-dimethylpyrazol-2-ium-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetate
• SMILES: Cc1cc(-c2ccc(OCC(O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc2)[n+](C)n1CCCN.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C27H34N8O10S2.C2HF3O2/c1-15-12-19(33(4)34(15)11-5-10-28)16-6-8-17(9-7-16)43-13-20(25(38)39)44-32-21(18-14-46-26(29)30-18)23(36)31-22-24(37)35(27(22,2)3)45-47(40,41)42;3-2(4,5)1(6)7/h6-9,12,14,20,22H,5,10-11,13,28H2,1-4H3,(H4-,29,30,31,36,38,39,40,41,42);(H,6,7)/b32-21-;/t20?,22-;/m1./s1
• InChIKey: VDJLRMUCHOUFCC-BAFFBNHNSA-N
• XLogP: -0.93
• TPSA: 295.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.77
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[4-[1-(3-aminopropyl)-2,5-dimethylpyrazol-2-ium-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetate?

The IUPAC name of 3-[4-[1-(3-aminopropyl)-2,5-dimethylpyrazol-2-ium-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetate (CID 135384438) is 3-[4-[1-(3-aminopropyl)-2,5-dimethylpyrazol-2-ium-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetate.

What is the SMILES notation for 3-[4-[1-(3-aminopropyl)-2,5-dimethylpyrazol-2-ium-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetate?

The canonical SMILES for 3-[4-[1-(3-aminopropyl)-2,5-dimethylpyrazol-2-ium-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetate is Cc1cc(-c2ccc(OCC(O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc2)[n+](C)n1CCCN.O=C([O-])C(F)(F)F.

What is the InChIKey of 3-[4-[1-(3-aminopropyl)-2,5-dimethylpyrazol-2-ium-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetate?

The InChIKey is VDJLRMUCHOUFCC-BAFFBNHNSA-N. The full InChI is InChI=1S/C27H34N8O10S2.C2HF3O2/c1-15-12-19(33(4)34(15)11-5-10-28)16-6-8-17(9-7-16)43-13-20(25(38)39)44-32-21(18-14-46-26(29)30-18)23(36)31-22-24(37)35(27(22,2)3)45-47(40,41)42;3-2(4,5)1(6)7/h6-9,12,14,20,22H,5,10-11,13,28H2,1-4H3,(H4-,29,30,31,36,38,39,40,41,42);(H,6,7)/b32-21-;/t20?,22-;/m1./s1.

What are the key properties of 3-[4-[1-(3-aminopropyl)-2,5-dimethylpyrazol-2-ium-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetate?

3-[4-[1-(3-aminopropyl)-2,5-dimethylpyrazol-2-ium-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetate has a molecular weight of 808.77 g/mol, XLogP of -0.93, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-(3-aminopropyl)-2,5-dimethylpyrazol-2-ium-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 135384438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).