[(3S)-3-[(3Z)-3-[(1S)-2-[4-[6-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-1-methylpyridin-1-ium-3-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

C30H34N6O12S2 — CID 172953139

About [(3S)-3-[(3Z)-3-[(1S)-2-[4-[6-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-1-methylpyridin-1-ium-3-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-[6-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-1-methylpyridin-1-ium-3-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 172953139) has the molecular formula C30H34N6O12S2 and a molecular weight of 734.77 g/mol. Its IUPAC name is [(3S)-3-[(3Z)-3-[(1S)-2-[4-[6-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-1-methylpyridin-1-ium-3-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-[6-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-1-methylpyridin-1-ium-3-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: 172953139
• Molecular Formula: C30H34N6O12S2
• Molecular Weight: 734.77 g/mol
• Exact Mass: 734.17
• IUPAC Name: [(3S)-3-[(3Z)-3-[(1S)-2-[4-[6-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-1-methylpyridin-1-ium-3-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• SMILES: C[n+]1cc(-c2ccc(OC[C@H](O/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)[O-])C3(C)C)c3csc(N)n3)C(=O)O)cc2)ccc1CC(=O)[C@@H](N)CO
• InChI: InChI=1S/C30H34N6O12S2/c1-30(2)20(27(40)36(30)48-50(43,44)45)11-24(39)26(22-15-49-29(32)33-22)34-47-25(28(41)42)14-46-19-8-5-16(6-9-19)17-4-7-18(35(3)12-17)10-23(38)21(31)13-37/h4-9,12,15,20-21,25,37H,10-11,13-14,31H2,1-3H3,(H3-,32,33,41,42,43,44,45)/b34-26-/t20-,21+,25+/m1/s1
• InChIKey: KZACOCDOCQHPCE-UBVWHPQZSA-N
• XLogP: -0.51
• TPSA: 278.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.77
LogP ≤ 5	-0.51
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-[6-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-1-methylpyridin-1-ium-3-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-[6-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-1-methylpyridin-1-ium-3-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (CID 172953139) is [(3S)-3-[(3Z)-3-[(1S)-2-[4-[6-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-1-methylpyridin-1-ium-3-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-[6-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-1-methylpyridin-1-ium-3-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-[6-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-1-methylpyridin-1-ium-3-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is C[n+]1cc(-c2ccc(OC[C@H](O/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)[O-])C3(C)C)c3csc(N)n3)C(=O)O)cc2)ccc1CC(=O)[C@@H](N)CO.

What is the InChIKey of [(3S)-3-[(3Z)-3-[(1S)-2-[4-[6-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-1-methylpyridin-1-ium-3-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 KZACOCDOCQHPCE-UBVWHPQZSA-N. The full InChI is InChI=1S/C30H34N6O12S2/c1-30(2)20(27(40)36(30)48-50(43,44)45)11-24(39)26(22-15-49-29(32)33-22)34-47-25(28(41)42)14-46-19-8-5-16(6-9-19)17-4-7-18(35(3)12-17)10-23(38)21(31)13-37/h4-9,12,15,20-21,25,37H,10-11,13-14,31H2,1-3H3,(H3-,32,33,41,42,43,44,45)/b34-26-/t20-,21+,25+/m1/s1.

What are the key properties of [(3S)-3-[(3Z)-3-[(1S)-2-[4-[6-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-1-methylpyridin-1-ium-3-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-[6-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-1-methylpyridin-1-ium-3-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 734.77 g/mol, XLogP of -0.51, 17 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-[6-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-1-methylpyridin-1-ium-3-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 172953139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).