(2S)-2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]propanoic acid

C26H33N8O10S2+ — CID 172958391

About (2S)-2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]propanoic acid

(2S)-2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]propanoic acid (PubChem CID 172958391) has the molecular formula C26H33N8O10S2+ and a molecular weight of 681.73 g/mol. Its IUPAC name is (2S)-2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]propanoic acid
• PubChem CID: 172958391
• Molecular Formula: C26H33N8O10S2+
• Molecular Weight: 681.73 g/mol
• Exact Mass: 681.18
• IUPAC Name: (2S)-2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]propanoic acid
• SMILES: CCCCn1cc(-c2ccc(OC[C@H](O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3nsc(N)n3)C(=O)O)cc2)c[n+]1C
• InChI: InChI=1S/C26H32N8O10S2/c1-5-6-11-33-13-16(12-32(33)4)15-7-9-17(10-8-15)42-14-18(24(37)38)43-30-19(21-29-25(27)45-31-21)22(35)28-20-23(36)34(26(20,2)3)44-46(39,40)41/h7-10,12-13,18,20H,5-6,11,14H2,1-4H3,(H4-,27,28,29,31,35,37,38,39,40,41)/p+1/b30-19-/t18-,20+/m0/s1
• InChIKey: HRJNKXXRJCBDPD-HSGFMCRSSA-O
• XLogP: 0.31
• TPSA: 241.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.73
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 (2S)-2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]propanoic acid?

The IUPAC name of (2S)-2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]propanoic acid (CID 172958391) is (2S)-2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]propanoic acid is CCCCn1cc(-c2ccc(OC[C@H](O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3nsc(N)n3)C(=O)O)cc2)c[n+]1C.

What is the InChIKey of (2S)-2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]propanoic acid?

The InChIKey is HRJNKXXRJCBDPD-HSGFMCRSSA-O. The full InChI is InChI=1S/C26H32N8O10S2/c1-5-6-11-33-13-16(12-32(33)4)15-7-9-17(10-8-15)42-14-18(24(37)38)43-30-19(21-29-25(27)45-31-21)22(35)28-20-23(36)34(26(20,2)3)44-46(39,40)41/h7-10,12-13,18,20H,5-6,11,14H2,1-4H3,(H4-,27,28,29,31,35,37,38,39,40,41)/p+1/b30-19-/t18-,20+/m0/s1.

What are the key properties of (2S)-2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]propanoic acid?

(2S)-2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]propanoic acid has a molecular weight of 681.73 g/mol, XLogP of 0.31, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]propanoic acid is sourced from PubChem (CID 172958391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).