[(3S)-3-[[(2Z)-2-[2-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

C26H33N9O10S2 — CID 135384145

About [(3S)-3-[[(2Z)-2-[2-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-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-[2-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (PubChem CID 135384145) has the molecular formula C26H33N9O10S2 and a molecular weight of 695.74 g/mol. Its IUPAC name is [(3S)-3-[[(2Z)-2-[2-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-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-[2-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• PubChem CID: 135384145
• Molecular Formula: C26H33N9O10S2
• Molecular Weight: 695.74 g/mol
• Exact Mass: 695.18
• IUPAC Name: [(3S)-3-[[(2Z)-2-[2-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• SMILES: Cn1c(N)c(-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+]1CCCN
• 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)16-11-34(10-4-9-27)33(3)21(16)28/h5-8,11,13,18,20,28H,4,9-10,12,27H2,1-3H3,(H5,29,30,31,36,38,39,40,41,42)/b32-19-/t18?,20-/m1/s1
• InChIKey: MEKZSTJNZXCDPE-LAKJXLJVSA-N
• XLogP: -1.30
• TPSA: 283.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.74
LogP ≤ 5	-1.30
H-Bond Donors ≤ 5	5
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-[2-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-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-[2-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (CID 135384145) is [(3S)-3-[[(2Z)-2-[2-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-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-[2-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-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-[2-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is Cn1c(N)c(-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+]1CCCN.

What is the InChIKey of [(3S)-3-[[(2Z)-2-[2-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The InChIKey is MEKZSTJNZXCDPE-LAKJXLJVSA-N. 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)16-11-34(10-4-9-27)33(3)21(16)28/h5-8,11,13,18,20,28H,4,9-10,12,27H2,1-3H3,(H5,29,30,31,36,38,39,40,41,42)/b32-19-/t18?,20-/m1/s1.

What are the key properties of [(3S)-3-[[(2Z)-2-[2-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-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-[2-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-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 695.74 g/mol, XLogP of -1.30, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[(2Z)-2-[2-[4-[5-amino-2-(3-aminopropyl)-1-methylpyrazol-2-ium-4-yl]phenoxy]-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 135384145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).