[3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyrimidin-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

C29H36N10O10S2 — CID 135383357

About [3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyrimidin-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-(azetidin-3-ylmethyl)pyrimidin-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 135383357) has the molecular formula C29H36N10O10S2 and a molecular weight of 748.80 g/mol. Its IUPAC name is [3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyrimidin-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-(azetidin-3-ylmethyl)pyrimidin-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: 135383357
• Molecular Formula: C29H36N10O10S2
• Molecular Weight: 748.80 g/mol
• Exact Mass: 748.21
• IUPAC Name: [3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyrimidin-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: CC1(C)C(NC(=O)/C(=N\O[C@@H](COc2ccc(-c3cnc(NCCN)[n+](CC4CNC4)c3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)[O-]
• InChI: InChI=1S/C29H36N10O10S2/c1-29(2)23(25(41)39(29)49-51(44,45)46)36-24(40)22(20-15-50-27(31)35-20)37-48-21(26(42)43)14-47-19-5-3-17(4-6-19)18-11-34-28(33-8-7-30)38(13-18)12-16-9-32-10-16/h3-6,11,13,15-16,21,23,32H,7-10,12,14,30H2,1-2H3,(H5,31,35,36,40,42,43,44,45,46)/b37-22-/t21-,23?/m0/s1
• InChIKey: ZDJOXQHDSRKXHY-HLUZIKLTSA-N
• XLogP: -1.58
• TPSA: 289.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.80
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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-(azetidin-3-ylmethyl)pyrimidin-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-(azetidin-3-ylmethyl)pyrimidin-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 135383357) is [3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyrimidin-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-(azetidin-3-ylmethyl)pyrimidin-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-(azetidin-3-ylmethyl)pyrimidin-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 CC1(C)C(NC(=O)/C(=N\O[C@@H](COc2ccc(-c3cnc(NCCN)[n+](CC4CNC4)c3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)[O-].

What is the InChIKey of [3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyrimidin-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 ZDJOXQHDSRKXHY-HLUZIKLTSA-N. The full InChI is InChI=1S/C29H36N10O10S2/c1-29(2)23(25(41)39(29)49-51(44,45)46)36-24(40)22(20-15-50-27(31)35-20)37-48-21(26(42)43)14-47-19-5-3-17(4-6-19)18-11-34-28(33-8-7-30)38(13-18)12-16-9-32-10-16/h3-6,11,13,15-16,21,23,32H,7-10,12,14,30H2,1-2H3,(H5,31,35,36,40,42,43,44,45,46)/b37-22-/t21-,23?/m0/s1.

What are the key properties of [3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyrimidin-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-(azetidin-3-ylmethyl)pyrimidin-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 748.80 g/mol, XLogP of -1.58, 17 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2Z)-2-[(1S)-2-[4-[2-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyrimidin-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 135383357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).