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

C28H34N8O10S2 — CID 135383828

About [(3S)-3-[[(2Z)-2-[2-[4-[6-[(2-aminoethylamino)methyl]-1-methylpyridin-1-ium-3-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

[(3S)-3-[[(2Z)-2-[2-[4-[6-[(2-aminoethylamino)methyl]-1-methylpyridin-1-ium-3-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 135383828) has the molecular formula C28H34N8O10S2 and a molecular weight of 706.76 g/mol. Its IUPAC name is [(3S)-3-[[(2Z)-2-[2-[4-[6-[(2-aminoethylamino)methyl]-1-methylpyridin-1-ium-3-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: [(3S)-3-[[(2Z)-2-[2-[4-[6-[(2-aminoethylamino)methyl]-1-methylpyridin-1-ium-3-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: 135383828
• Molecular Formula: C28H34N8O10S2
• Molecular Weight: 706.76 g/mol
• Exact Mass: 706.18
• IUPAC Name: [(3S)-3-[[(2Z)-2-[2-[4-[6-[(2-aminoethylamino)methyl]-1-methylpyridin-1-ium-3-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(OCC(O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)[O-])C3(C)C)c3csc(N)n3)C(=O)O)cc2)ccc1CNCCN
• InChI: InChI=1S/C28H34N8O10S2/c1-28(2)23(25(38)36(28)46-48(41,42)43)33-24(37)22(20-15-47-27(30)32-20)34-45-21(26(39)40)14-44-19-8-5-16(6-9-19)17-4-7-18(35(3)13-17)12-31-11-10-29/h4-9,13,15,21,23,31H,10-12,14,29H2,1-3H3,(H4-,30,32,33,37,39,40,41,42,43)/b34-22-/t21?,23-/m1/s1
• InChIKey: FVXBXUSXDAGGEW-WDPOKULBSA-N
• XLogP: -0.98
• TPSA: 264.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.76
LogP ≤ 5	-0.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[[(2Z)-2-[2-[4-[6-[(2-aminoethylamino)methyl]-1-methylpyridin-1-ium-3-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 [(3S)-3-[[(2Z)-2-[2-[4-[6-[(2-aminoethylamino)methyl]-1-methylpyridin-1-ium-3-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (CID 135383828) is [(3S)-3-[[(2Z)-2-[2-[4-[6-[(2-aminoethylamino)methyl]-1-methylpyridin-1-ium-3-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 [(3S)-3-[[(2Z)-2-[2-[4-[6-[(2-aminoethylamino)methyl]-1-methylpyridin-1-ium-3-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 [(3S)-3-[[(2Z)-2-[2-[4-[6-[(2-aminoethylamino)methyl]-1-methylpyridin-1-ium-3-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(OCC(O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)[O-])C3(C)C)c3csc(N)n3)C(=O)O)cc2)ccc1CNCCN.

What is the InChIKey of [(3S)-3-[[(2Z)-2-[2-[4-[6-[(2-aminoethylamino)methyl]-1-methylpyridin-1-ium-3-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 FVXBXUSXDAGGEW-WDPOKULBSA-N. The full InChI is InChI=1S/C28H34N8O10S2/c1-28(2)23(25(38)36(28)46-48(41,42)43)33-24(37)22(20-15-47-27(30)32-20)34-45-21(26(39)40)14-44-19-8-5-16(6-9-19)17-4-7-18(35(3)13-17)12-31-11-10-29/h4-9,13,15,21,23,31H,10-12,14,29H2,1-3H3,(H4-,30,32,33,37,39,40,41,42,43)/b34-22-/t21?,23-/m1/s1.

What are the key properties of [(3S)-3-[[(2Z)-2-[2-[4-[6-[(2-aminoethylamino)methyl]-1-methylpyridin-1-ium-3-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

[(3S)-3-[[(2Z)-2-[2-[4-[6-[(2-aminoethylamino)methyl]-1-methylpyridin-1-ium-3-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 706.76 g/mol, XLogP of -0.98, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[(2Z)-2-[2-[4-[6-[(2-aminoethylamino)methyl]-1-methylpyridin-1-ium-3-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 135383828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).