[(3S)-3-[[(2Z)-2-[(1S)-2-[6-[1-(3-aminopropyl)pyrazol-4-yl]-1-methylpyridin-1-ium-3-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

C25H31N9O10S2 — CID 129250379

About [(3S)-3-[[(2Z)-2-[(1S)-2-[6-[1-(3-aminopropyl)pyrazol-4-yl]-1-methylpyridin-1-ium-3-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

[(3S)-3-[[(2Z)-2-[(1S)-2-[6-[1-(3-aminopropyl)pyrazol-4-yl]-1-methylpyridin-1-ium-3-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (PubChem CID 129250379) has the molecular formula C25H31N9O10S2 and a molecular weight of 681.71 g/mol. Its IUPAC name is [(3S)-3-[[(2Z)-2-[(1S)-2-[6-[1-(3-aminopropyl)pyrazol-4-yl]-1-methylpyridin-1-ium-3-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate.

Molecular Properties

• Compound Name: [(3S)-3-[[(2Z)-2-[(1S)-2-[6-[1-(3-aminopropyl)pyrazol-4-yl]-1-methylpyridin-1-ium-3-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• PubChem CID: 129250379
• Molecular Formula: C25H31N9O10S2
• Molecular Weight: 681.71 g/mol
• Exact Mass: 681.16
• IUPAC Name: [(3S)-3-[[(2Z)-2-[(1S)-2-[6-[1-(3-aminopropyl)pyrazol-4-yl]-1-methylpyridin-1-ium-3-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• SMILES: C[n+]1cc(OC[C@H](O/N=C(\C(=O)N[C@@H]2C(=O)N(OS(=O)(=O)[O-])C2(C)C)c2csc(N)n2)C(=O)O)ccc1-c1cnn(CCCN)c1
• InChI: InChI=1S/C25H31N9O10S2/c1-25(2)20(22(36)34(25)44-46(39,40)41)30-21(35)19(16-13-45-24(27)29-16)31-43-18(23(37)38)12-42-15-5-6-17(32(3)11-15)14-9-28-33(10-14)8-4-7-26/h5-6,9-11,13,18,20H,4,7-8,12,26H2,1-3H3,(H4-,27,29,30,35,37,38,39,40,41)/b31-19-/t18-,20+/m0/s1
• InChIKey: JHDFXGUFHKXTGS-QXKZAHJASA-N
• XLogP: -1.49
• TPSA: 270.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.71
LogP ≤ 5	-1.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2Z)-2-[(1S)-2-[6-[1-(3-aminopropyl)pyrazol-4-yl]-1-methylpyridin-1-ium-3-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The IUPAC name of [(3S)-3-[[(2Z)-2-[(1S)-2-[6-[1-(3-aminopropyl)pyrazol-4-yl]-1-methylpyridin-1-ium-3-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (CID 129250379) is [(3S)-3-[[(2Z)-2-[(1S)-2-[6-[1-(3-aminopropyl)pyrazol-4-yl]-1-methylpyridin-1-ium-3-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate.

What is the SMILES notation for [(3S)-3-[[(2Z)-2-[(1S)-2-[6-[1-(3-aminopropyl)pyrazol-4-yl]-1-methylpyridin-1-ium-3-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The canonical SMILES for [(3S)-3-[[(2Z)-2-[(1S)-2-[6-[1-(3-aminopropyl)pyrazol-4-yl]-1-methylpyridin-1-ium-3-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is C[n+]1cc(OC[C@H](O/N=C(\C(=O)N[C@@H]2C(=O)N(OS(=O)(=O)[O-])C2(C)C)c2csc(N)n2)C(=O)O)ccc1-c1cnn(CCCN)c1.

What is the InChIKey of [(3S)-3-[[(2Z)-2-[(1S)-2-[6-[1-(3-aminopropyl)pyrazol-4-yl]-1-methylpyridin-1-ium-3-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The InChIKey is JHDFXGUFHKXTGS-QXKZAHJASA-N. The full InChI is InChI=1S/C25H31N9O10S2/c1-25(2)20(22(36)34(25)44-46(39,40)41)30-21(35)19(16-13-45-24(27)29-16)31-43-18(23(37)38)12-42-15-5-6-17(32(3)11-15)14-9-28-33(10-14)8-4-7-26/h5-6,9-11,13,18,20H,4,7-8,12,26H2,1-3H3,(H4-,27,29,30,35,37,38,39,40,41)/b31-19-/t18-,20+/m0/s1.

What are the key properties of [(3S)-3-[[(2Z)-2-[(1S)-2-[6-[1-(3-aminopropyl)pyrazol-4-yl]-1-methylpyridin-1-ium-3-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

[(3S)-3-[[(2Z)-2-[(1S)-2-[6-[1-(3-aminopropyl)pyrazol-4-yl]-1-methylpyridin-1-ium-3-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate has a molecular weight of 681.71 g/mol, XLogP of -1.49, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[(2Z)-2-[(1S)-2-[6-[1-(3-aminopropyl)pyrazol-4-yl]-1-methylpyridin-1-ium-3-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is sourced from PubChem (CID 129250379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).