(2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid

C28H33ClN7O10S2+ — CID 172962860

About (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid

(2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid (PubChem CID 172962860) has the molecular formula C28H33ClN7O10S2+ and a molecular weight of 727.20 g/mol. Its IUPAC name is (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid
• PubChem CID: 172962860
• Molecular Formula: C28H33ClN7O10S2+
• Molecular Weight: 727.20 g/mol
• Exact Mass: 726.14
• IUPAC Name: (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid
• SMILES: C[n+]1ccc2cc(OC[C@H](O/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3nc(N)sc3Cl)C(=O)O)ccc2c1NCC1CNC1
• InChI: InChI=1S/C28H32ClN7O10S2/c1-28(2)18(25(38)36(28)46-48(41,42)43)9-19(37)21(22-23(29)47-27(30)33-22)34-45-20(26(39)40)13-44-16-4-5-17-15(8-16)6-7-35(3)24(17)32-12-14-10-31-11-14/h4-8,14,18,20,31H,9-13H2,1-3H3,(H4,30,33,39,40,41,42,43)/p+1/b34-21+/t18-,20+/m1/s1
• InChIKey: ARVZAAGKGZOOPN-BYVONRSGSA-O
• XLogP: 1.17
• TPSA: 235.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.20
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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 (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid?

The IUPAC name of (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid (CID 172962860) is (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid?

The canonical SMILES for (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid is C[n+]1ccc2cc(OC[C@H](O/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3nc(N)sc3Cl)C(=O)O)ccc2c1NCC1CNC1.

What is the InChIKey of (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid?

The InChIKey is ARVZAAGKGZOOPN-BYVONRSGSA-O. The full InChI is InChI=1S/C28H32ClN7O10S2/c1-28(2)18(25(38)36(28)46-48(41,42)43)9-19(37)21(22-23(29)47-27(30)33-22)34-45-20(26(39)40)13-44-16-4-5-17-15(8-16)6-7-35(3)24(17)32-12-14-10-31-11-14/h4-8,14,18,20,31H,9-13H2,1-3H3,(H4,30,33,39,40,41,42,43)/p+1/b34-21+/t18-,20+/m1/s1.

What are the key properties of (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid?

(2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid has a molecular weight of 727.20 g/mol, XLogP of 1.17, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid is sourced from PubChem (CID 172962860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).