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

C27H31FN8O10S2 — CID 135383515

About [3-[[(2Z)-2-[(1S)-2-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]-3-fluorophenoxy]-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-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]-3-fluorophenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (PubChem CID 135383515) has the molecular formula C27H31FN8O10S2 and a molecular weight of 710.72 g/mol. Its IUPAC name is [3-[[(2Z)-2-[(1S)-2-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]-3-fluorophenoxy]-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-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]-3-fluorophenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• PubChem CID: 135383515
• Molecular Formula: C27H31FN8O10S2
• Molecular Weight: 710.72 g/mol
• Exact Mass: 710.16
• IUPAC Name: [3-[[(2Z)-2-[(1S)-2-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]-3-fluorophenoxy]-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(OC[C@H](O/N=C(\C(=O)NC3C(=O)N(OS(=O)(=O)[O-])C3(C)C)c3csc(N)n3)C(=O)O)cc2F)ccc1NCCN
• InChI: InChI=1S/C27H31FN8O10S2/c1-27(2)22(24(38)36(27)46-48(41,42)43)33-23(37)21(18-13-47-26(30)32-18)34-45-19(25(39)40)12-44-15-5-6-16(17(28)10-15)14-4-7-20(31-9-8-29)35(3)11-14/h4-7,10-11,13,19,22H,8-9,12,29H2,1-3H3,(H5,30,32,33,37,39,40,41,42,43)/b34-21-/t19-,22?/m0/s1
• InChIKey: CDCHASWVIOMGGP-DWEZNUPCSA-N
• XLogP: -0.52
• TPSA: 264.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.72
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]-3-fluorophenoxy]-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-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]-3-fluorophenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (CID 135383515) is [3-[[(2Z)-2-[(1S)-2-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]-3-fluorophenoxy]-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-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]-3-fluorophenoxy]-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-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]-3-fluorophenoxy]-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(OC[C@H](O/N=C(\C(=O)NC3C(=O)N(OS(=O)(=O)[O-])C3(C)C)c3csc(N)n3)C(=O)O)cc2F)ccc1NCCN.

What is the InChIKey of [3-[[(2Z)-2-[(1S)-2-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]-3-fluorophenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The InChIKey is CDCHASWVIOMGGP-DWEZNUPCSA-N. The full InChI is InChI=1S/C27H31FN8O10S2/c1-27(2)22(24(38)36(27)46-48(41,42)43)33-23(37)21(18-13-47-26(30)32-18)34-45-19(25(39)40)12-44-15-5-6-16(17(28)10-15)14-4-7-20(31-9-8-29)35(3)11-14/h4-7,10-11,13,19,22H,8-9,12,29H2,1-3H3,(H5,30,32,33,37,39,40,41,42,43)/b34-21-/t19-,22?/m0/s1.

What are the key properties of [3-[[(2Z)-2-[(1S)-2-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]-3-fluorophenoxy]-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-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]-3-fluorophenoxy]-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 710.72 g/mol, XLogP of -0.52, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2Z)-2-[(1S)-2-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]-3-fluorophenoxy]-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 135383515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).