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

C31H38N8O10S2 — CID 172962970

About [(3S)-3-[(3Z)-3-[(1S)-2-[4-[2-(3-aminopropyl)-1-(azetidin-3-ylmethyl)pyrimidin-1-ium-5-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

[(3S)-3-[(3Z)-3-[(1S)-2-[4-[2-(3-aminopropyl)-1-(azetidin-3-ylmethyl)pyrimidin-1-ium-5-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (PubChem CID 172962970) has the molecular formula C31H38N8O10S2 and a molecular weight of 746.82 g/mol. Its IUPAC name is [(3S)-3-[(3Z)-3-[(1S)-2-[4-[2-(3-aminopropyl)-1-(azetidin-3-ylmethyl)pyrimidin-1-ium-5-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate.

Molecular Properties

• Compound Name: [(3S)-3-[(3Z)-3-[(1S)-2-[4-[2-(3-aminopropyl)-1-(azetidin-3-ylmethyl)pyrimidin-1-ium-5-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• PubChem CID: 172962970
• Molecular Formula: C31H38N8O10S2
• Molecular Weight: 746.82 g/mol
• Exact Mass: 746.22
• IUPAC Name: [(3S)-3-[(3Z)-3-[(1S)-2-[4-[2-(3-aminopropyl)-1-(azetidin-3-ylmethyl)pyrimidin-1-ium-5-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• SMILES: CC1(C)[C@H](CC(=O)/C(=N\O[C@@H](COc2ccc(-c3cnc(CCCN)[n+](CC4CNC4)c3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)[O-]
• InChI: InChI=1S/C31H38N8O10S2/c1-31(2)22(28(41)39(31)49-51(44,45)46)10-24(40)27(23-17-50-30(33)36-23)37-48-25(29(42)43)16-47-21-7-5-19(6-8-21)20-13-35-26(4-3-9-32)38(15-20)14-18-11-34-12-18/h5-8,13,15,17-18,22,25,34H,3-4,9-12,14,16,32H2,1-2H3,(H3-,33,36,42,43,44,45,46)/b37-27-/t22-,25+/m1/s1
• InChIKey: ARZXTLJJUQCUAN-ASIJJGGGSA-N
• XLogP: 0.03
• TPSA: 265.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.82
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(3Z)-3-[(1S)-2-[4-[2-(3-aminopropyl)-1-(azetidin-3-ylmethyl)pyrimidin-1-ium-5-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The IUPAC name of [(3S)-3-[(3Z)-3-[(1S)-2-[4-[2-(3-aminopropyl)-1-(azetidin-3-ylmethyl)pyrimidin-1-ium-5-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (CID 172962970) is [(3S)-3-[(3Z)-3-[(1S)-2-[4-[2-(3-aminopropyl)-1-(azetidin-3-ylmethyl)pyrimidin-1-ium-5-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate.

What is the SMILES notation for [(3S)-3-[(3Z)-3-[(1S)-2-[4-[2-(3-aminopropyl)-1-(azetidin-3-ylmethyl)pyrimidin-1-ium-5-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The canonical SMILES for [(3S)-3-[(3Z)-3-[(1S)-2-[4-[2-(3-aminopropyl)-1-(azetidin-3-ylmethyl)pyrimidin-1-ium-5-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is CC1(C)[C@H](CC(=O)/C(=N\O[C@@H](COc2ccc(-c3cnc(CCCN)[n+](CC4CNC4)c3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)[O-].

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

The InChIKey is ARZXTLJJUQCUAN-ASIJJGGGSA-N. The full InChI is InChI=1S/C31H38N8O10S2/c1-31(2)22(28(41)39(31)49-51(44,45)46)10-24(40)27(23-17-50-30(33)36-23)37-48-25(29(42)43)16-47-21-7-5-19(6-8-21)20-13-35-26(4-3-9-32)38(15-20)14-18-11-34-12-18/h5-8,13,15,17-18,22,25,34H,3-4,9-12,14,16,32H2,1-2H3,(H3-,33,36,42,43,44,45,46)/b37-27-/t22-,25+/m1/s1.

What are the key properties of [(3S)-3-[(3Z)-3-[(1S)-2-[4-[2-(3-aminopropyl)-1-(azetidin-3-ylmethyl)pyrimidin-1-ium-5-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

[(3S)-3-[(3Z)-3-[(1S)-2-[4-[2-(3-aminopropyl)-1-(azetidin-3-ylmethyl)pyrimidin-1-ium-5-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate has a molecular weight of 746.82 g/mol, XLogP of 0.03, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[(3Z)-3-[(1S)-2-[4-[2-(3-aminopropyl)-1-(azetidin-3-ylmethyl)pyrimidin-1-ium-5-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is sourced from PubChem (CID 172962970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).