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

C29H34F3N7O12S2 — CID 172938207

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

(2S)-3-[4-[1-(3-aminopropyl)-2-methylpyrazol-1-ium-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetate (PubChem CID 172938207) has the molecular formula C29H34F3N7O12S2 and a molecular weight of 793.76 g/mol. Its IUPAC name is (2S)-3-[4-[1-(3-aminopropyl)-2-methylpyrazol-1-ium-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: (2S)-3-[4-[1-(3-aminopropyl)-2-methylpyrazol-1-ium-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetate
• PubChem CID: 172938207
• Molecular Formula: C29H34F3N7O12S2
• Molecular Weight: 793.76 g/mol
• Exact Mass: 793.17
• IUPAC Name: (2S)-3-[4-[1-(3-aminopropyl)-2-methylpyrazol-1-ium-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetate
• SMILES: Cn1c(-c2ccc(OC[C@H](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)cc[n+]1CCCN.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C27H33N7O10S2.C2HF3O2/c1-27(2)18(24(36)34(27)44-46(39,40)41)13-21(35)23(19-15-45-26(29)30-19)31-43-22(25(37)38)14-42-17-7-5-16(6-8-17)20-9-12-33(32(20)3)11-4-10-28;3-2(4,5)1(6)7/h5-9,12,15,18,22H,4,10-11,13-14,28H2,1-3H3,(H3-,29,30,37,38,39,40,41);(H,6,7)/b31-23-;/t18-,22+;/m1./s1
• InChIKey: ZEURGNAMXCXXAO-YRRCVWLBSA-N
• XLogP: -0.15
• TPSA: 282.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.76
LogP ≤ 5	-0.15
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': '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-1-ium-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetate?

The IUPAC name of (2S)-3-[4-[1-(3-aminopropyl)-2-methylpyrazol-1-ium-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetate (CID 172938207) is (2S)-3-[4-[1-(3-aminopropyl)-2-methylpyrazol-1-ium-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetate.

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

The canonical SMILES for (2S)-3-[4-[1-(3-aminopropyl)-2-methylpyrazol-1-ium-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetate is Cn1c(-c2ccc(OC[C@H](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)cc[n+]1CCCN.O=C([O-])C(F)(F)F.

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

The InChIKey is ZEURGNAMXCXXAO-YRRCVWLBSA-N. The full InChI is InChI=1S/C27H33N7O10S2.C2HF3O2/c1-27(2)18(24(36)34(27)44-46(39,40)41)13-21(35)23(19-15-45-26(29)30-19)31-43-22(25(37)38)14-42-17-7-5-16(6-8-17)20-9-12-33(32(20)3)11-4-10-28;3-2(4,5)1(6)7/h5-9,12,15,18,22H,4,10-11,13-14,28H2,1-3H3,(H3-,29,30,37,38,39,40,41);(H,6,7)/b31-23-;/t18-,22+;/m1./s1.

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

(2S)-3-[4-[1-(3-aminopropyl)-2-methylpyrazol-1-ium-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetate has a molecular weight of 793.76 g/mol, XLogP of -0.15, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[1-(3-aminopropyl)-2-methylpyrazol-1-ium-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 172938207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).