[3-[[2-[(1S)-2-[4-[[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]carbamoyl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

C30H38N10O11S2 — CID 166746305

About [3-[[2-[(1S)-2-[4-[[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]carbamoyl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

[3-[[2-[(1S)-2-[4-[[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]carbamoyl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (PubChem CID 166746305) has the molecular formula C30H38N10O11S2 and a molecular weight of 778.83 g/mol. Its IUPAC name is [3-[[2-[(1S)-2-[4-[[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]carbamoyl]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-[[2-[(1S)-2-[4-[[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]carbamoyl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• PubChem CID: 166746305
• Molecular Formula: C30H38N10O11S2
• Molecular Weight: 778.83 g/mol
• Exact Mass: 778.22
• IUPAC Name: [3-[[2-[(1S)-2-[4-[[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]carbamoyl]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(=NO[C@@H](COc2ccc(C(=O)Nc3cn(CCCN)[n+](CC4CNC4)c3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)[O-]
• InChI: InChI=1S/C30H38N10O11S2/c1-30(2)24(27(43)40(30)51-53(46,47)48)36-26(42)23(21-16-52-29(32)35-21)37-50-22(28(44)45)15-49-20-6-4-18(5-7-20)25(41)34-19-13-38(9-3-8-31)39(14-19)12-17-10-33-11-17/h4-7,13-14,16-17,22,24,33H,3,8-12,15,31H2,1-2H3,(H5-,32,34,35,36,41,42,44,45,46,47,48)/t22-,24?/m0/s1
• InChIKey: DUESHVAJXGZJPI-OWJIYDKWSA-N
• XLogP: -1.61
• TPSA: 298.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.83
LogP ≤ 5	-1.61
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-[[2-[(1S)-2-[4-[[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]carbamoyl]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-[[2-[(1S)-2-[4-[[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]carbamoyl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (CID 166746305) is [3-[[2-[(1S)-2-[4-[[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]carbamoyl]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-[[2-[(1S)-2-[4-[[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]carbamoyl]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-[[2-[(1S)-2-[4-[[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]carbamoyl]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(=NO[C@@H](COc2ccc(C(=O)Nc3cn(CCCN)[n+](CC4CNC4)c3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)[O-].

What is the InChIKey of [3-[[2-[(1S)-2-[4-[[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]carbamoyl]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 DUESHVAJXGZJPI-OWJIYDKWSA-N. The full InChI is InChI=1S/C30H38N10O11S2/c1-30(2)24(27(43)40(30)51-53(46,47)48)36-26(42)23(21-16-52-29(32)35-21)37-50-22(28(44)45)15-49-20-6-4-18(5-7-20)25(41)34-19-13-38(9-3-8-31)39(14-19)12-17-10-33-11-17/h4-7,13-14,16-17,22,24,33H,3,8-12,15,31H2,1-2H3,(H5-,32,34,35,36,41,42,44,45,46,47,48)/t22-,24?/m0/s1.

What are the key properties of [3-[[2-[(1S)-2-[4-[[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]carbamoyl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

[3-[[2-[(1S)-2-[4-[[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]carbamoyl]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 778.83 g/mol, XLogP of -1.61, 18 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[(1S)-2-[4-[[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)pyrazol-2-ium-4-yl]carbamoyl]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 166746305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).