(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-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrazol-4-yl]phenoxy]propanoic acid

C29H38N9O10S2+ — CID 172958394

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-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrazol-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-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrazol-4-yl]phenoxy]propanoic acid (PubChem CID 172958394) has the molecular formula C29H38N9O10S2+ and a molecular weight of 736.81 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-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrazol-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-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrazol-4-yl]phenoxy]propanoic acid
• PubChem CID: 172958394
• Molecular Formula: C29H38N9O10S2+
• Molecular Weight: 736.81 g/mol
• Exact Mass: 736.22
• 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-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrazol-4-yl]phenoxy]propanoic acid
• SMILES: CC1(C)[C@H](NC(=O)/C(=N\O[C@@H](COc2ccc(-c3cnn(CC[N+]4(C)CCCCC4)c3)cc2)C(=O)O)c2nsc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C29H37N9O10S2/c1-29(2)23(26(40)37(29)48-50(43,44)45)32-25(39)22(24-33-28(30)49-35-24)34-47-21(27(41)42)17-46-20-9-7-18(8-10-20)19-15-31-36(16-19)11-14-38(3)12-5-4-6-13-38/h7-10,15-16,21,23H,4-6,11-14,17H2,1-3H3,(H4-,30,32,33,35,39,41,42,43,44,45)/p+1/b34-22-/t21-,23+/m0/s1
• InChIKey: SDRDHWYFDZORDP-DDXMEKHPSA-O
• XLogP: 0.71
• TPSA: 250.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.81
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	4
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_2', '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-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrazol-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-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrazol-4-yl]phenoxy]propanoic acid (CID 172958394) 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-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrazol-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-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrazol-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-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrazol-4-yl]phenoxy]propanoic acid is CC1(C)[C@H](NC(=O)/C(=N\O[C@@H](COc2ccc(-c3cnn(CC[N+]4(C)CCCCC4)c3)cc2)C(=O)O)c2nsc(N)n2)C(=O)N1OS(=O)(=O)O.

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-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrazol-4-yl]phenoxy]propanoic acid?

The InChIKey is SDRDHWYFDZORDP-DDXMEKHPSA-O. The full InChI is InChI=1S/C29H37N9O10S2/c1-29(2)23(26(40)37(29)48-50(43,44)45)32-25(39)22(24-33-28(30)49-35-24)34-47-21(27(41)42)17-46-20-9-7-18(8-10-20)19-15-31-36(16-19)11-14-38(3)12-5-4-6-13-38/h7-10,15-16,21,23H,4-6,11-14,17H2,1-3H3,(H4-,30,32,33,35,39,41,42,43,44,45)/p+1/b34-22-/t21-,23+/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-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrazol-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-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrazol-4-yl]phenoxy]propanoic acid has a molecular weight of 736.81 g/mol, XLogP of 0.71, 15 rotatable bonds, 4 hydrogen bond donors, and 15 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-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrazol-4-yl]phenoxy]propanoic acid is sourced from PubChem (CID 172958394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).