3-[4-[5-amino-1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-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

C26H34N9O10S2+ — CID 135383853

About 3-[4-[5-amino-1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-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

3-[4-[5-amino-1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-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 (PubChem CID 135383853) has the molecular formula C26H34N9O10S2+ and a molecular weight of 696.75 g/mol. Its IUPAC name is 3-[4-[5-amino-1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-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.

Molecular Properties

• Compound Name: 3-[4-[5-amino-1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-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
• PubChem CID: 135383853
• Molecular Formula: C26H34N9O10S2+
• Molecular Weight: 696.75 g/mol
• Exact Mass: 696.19
• IUPAC Name: 3-[4-[5-amino-1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-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
• SMILES: C[n+]1cc(-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)c(N)n1CCCN
• InChI: InChI=1S/C26H33N9O10S2/c1-26(2)20(23(37)35(26)45-47(40,41)42)31-22(36)19(17-13-46-25(29)30-17)32-44-18(24(38)39)12-43-15-7-5-14(6-8-15)16-11-33(3)34(21(16)28)10-4-9-27/h5-8,11,13,18,20,28H,4,9-10,12,27H2,1-3H3,(H5,29,30,31,36,38,39,40,41,42)/p+1/b32-19-/t18?,20-/m1/s1
• InChIKey: SOQNCCWGVSJNKA-LAKJXLJVSA-O
• XLogP: -0.96
• TPSA: 280.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.75
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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-[5-amino-1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-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?

The IUPAC name of 3-[4-[5-amino-1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-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 (CID 135383853) is 3-[4-[5-amino-1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-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.

What is the SMILES notation for 3-[4-[5-amino-1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-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?

The canonical SMILES for 3-[4-[5-amino-1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-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 is C[n+]1cc(-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)c(N)n1CCCN.

What is the InChIKey of 3-[4-[5-amino-1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-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?

The InChIKey is SOQNCCWGVSJNKA-LAKJXLJVSA-O. The full InChI is InChI=1S/C26H33N9O10S2/c1-26(2)20(23(37)35(26)45-47(40,41)42)31-22(36)19(17-13-46-25(29)30-17)32-44-18(24(38)39)12-43-15-7-5-14(6-8-15)16-11-33(3)34(21(16)28)10-4-9-27/h5-8,11,13,18,20,28H,4,9-10,12,27H2,1-3H3,(H5,29,30,31,36,38,39,40,41,42)/p+1/b32-19-/t18?,20-/m1/s1.

What are the key properties of 3-[4-[5-amino-1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-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?

3-[4-[5-amino-1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-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 has a molecular weight of 696.75 g/mol, XLogP of -0.96, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-amino-1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-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 is sourced from PubChem (CID 135383853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).