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

C26H31N9O10S2 — CID 135383552

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

[3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-methylpyrimidin-1-ium-5-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 135383552) has the molecular formula C26H31N9O10S2 and a molecular weight of 693.72 g/mol. Its IUPAC name is [3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-methylpyrimidin-1-ium-5-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: [3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-methylpyrimidin-1-ium-5-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: 135383552
• Molecular Formula: C26H31N9O10S2
• Molecular Weight: 693.72 g/mol
• Exact Mass: 693.16
• IUPAC Name: [3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-methylpyrimidin-1-ium-5-yl]phenoxy]-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(-c2ccc(OC[C@H](O/N=C(\C(=O)NC3C(=O)N(OS(=O)(=O)[O-])C3(C)C)c3csc(N)n3)C(=O)O)cc2)cnc1NCCN
• InChI: InChI=1S/C26H31N9O10S2/c1-26(2)20(22(37)35(26)45-47(40,41)42)32-21(36)19(17-13-46-24(28)31-17)33-44-18(23(38)39)12-43-16-6-4-14(5-7-16)15-10-30-25(29-9-8-27)34(3)11-15/h4-7,10-11,13,18,20H,8-9,12,27H2,1-3H3,(H5,28,31,32,36,38,39,40,41,42)/b33-19-/t18-,20?/m0/s1
• InChIKey: AVHUBNHCZUUEKM-TVLAKHHMSA-N
• XLogP: -1.27
• TPSA: 277.69 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	693.72
LogP ≤ 5	-1.27
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 [3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-methylpyrimidin-1-ium-5-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 [3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-methylpyrimidin-1-ium-5-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (CID 135383552) is [3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-methylpyrimidin-1-ium-5-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 [3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-methylpyrimidin-1-ium-5-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 [3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-methylpyrimidin-1-ium-5-yl]phenoxy]-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(-c2ccc(OC[C@H](O/N=C(\C(=O)NC3C(=O)N(OS(=O)(=O)[O-])C3(C)C)c3csc(N)n3)C(=O)O)cc2)cnc1NCCN.

What is the InChIKey of [3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-methylpyrimidin-1-ium-5-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 AVHUBNHCZUUEKM-TVLAKHHMSA-N. The full InChI is InChI=1S/C26H31N9O10S2/c1-26(2)20(22(37)35(26)45-47(40,41)42)32-21(36)19(17-13-46-24(28)31-17)33-44-18(23(38)39)12-43-16-6-4-14(5-7-16)15-10-30-25(29-9-8-27)34(3)11-15/h4-7,10-11,13,18,20H,8-9,12,27H2,1-3H3,(H5,28,31,32,36,38,39,40,41,42)/b33-19-/t18-,20?/m0/s1.

What are the key properties of [3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-methylpyrimidin-1-ium-5-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

[3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-methylpyrimidin-1-ium-5-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 693.72 g/mol, XLogP of -1.27, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-methylpyrimidin-1-ium-5-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 135383552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).