3-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid

C25H31N8O9S2+ — CID 135383932

About 3-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid

3-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid (PubChem CID 135383932) has the molecular formula C25H31N8O9S2+ and a molecular weight of 651.70 g/mol. Its IUPAC name is 3-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid
• PubChem CID: 135383932
• Molecular Formula: C25H31N8O9S2+
• Molecular Weight: 651.70 g/mol
• Exact Mass: 651.16
• IUPAC Name: 3-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid
• SMILES: C[C@@H]1[C@H](NC(=O)/C(=N\OC(COc2ccc(-c3cn(CCCN)[n+](C)c3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C25H30N8O9S2/c1-14-20(23(35)33(14)44(38,39)40)29-22(34)21(18-13-43-25(27)28-18)30-42-19(24(36)37)12-41-17-6-4-15(5-7-17)16-10-31(2)32(11-16)9-3-8-26/h4-7,10-11,13-14,19-20H,3,8-9,12,26H2,1-2H3,(H4-,27,28,29,34,36,37,38,39,40)/p+1/b30-21-/t14-,19?,20+/m1/s1
• InChIKey: LPNANZKGXXRDNY-YOMMBCRTSA-O
• XLogP: -0.86
• TPSA: 245.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.70
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid?

The IUPAC name of 3-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid (CID 135383932) is 3-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid.

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

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

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

The InChIKey is LPNANZKGXXRDNY-YOMMBCRTSA-O. The full InChI is InChI=1S/C25H30N8O9S2/c1-14-20(23(35)33(14)44(38,39)40)29-22(34)21(18-13-43-25(27)28-18)30-42-19(24(36)37)12-41-17-6-4-15(5-7-17)16-10-31(2)32(11-16)9-3-8-26/h4-7,10-11,13-14,19-20H,3,8-9,12,26H2,1-2H3,(H4-,27,28,29,34,36,37,38,39,40)/p+1/b30-21-/t14-,19?,20+/m1/s1.

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

3-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid has a molecular weight of 651.70 g/mol, XLogP of -0.86, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid is sourced from PubChem (CID 135383932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).