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

C26H31N8O10S2+ — CID 130407277

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

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[1-(azetidin-3-ylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid (PubChem CID 130407277) has the molecular formula C26H31N8O10S2+ and a molecular weight of 679.71 g/mol. Its IUPAC name is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[1-(azetidin-3-ylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[1-(azetidin-3-ylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid
• PubChem CID: 130407277
• Molecular Formula: C26H31N8O10S2+
• Molecular Weight: 679.71 g/mol
• Exact Mass: 679.16
• IUPAC Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[1-(azetidin-3-ylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid
• SMILES: C[n+]1ccc2cc(OC[C@H](O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)ccc2c1NC1CNC1
• InChI: InChI=1S/C26H30N8O10S2/c1-26(2)20(23(36)34(26)44-46(39,40)41)31-22(35)19(17-12-45-25(27)30-17)32-43-18(24(37)38)11-42-15-4-5-16-13(8-15)6-7-33(3)21(16)29-14-9-28-10-14/h4-8,12,14,18,20,28H,9-11H2,1-3H3,(H5,27,30,31,35,37,38,39,40,41)/p+1/b32-19-/t18-,20+/m0/s1
• InChIKey: QAXXMUMQIQKTDR-WWZQITJSSA-O
• XLogP: -0.82
• TPSA: 247.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.71
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[1-(azetidin-3-ylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid?

The IUPAC name of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[1-(azetidin-3-ylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid (CID 130407277) is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[1-(azetidin-3-ylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid.

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

The canonical SMILES for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[1-(azetidin-3-ylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid is C[n+]1ccc2cc(OC[C@H](O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)ccc2c1NC1CNC1.

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

The InChIKey is QAXXMUMQIQKTDR-WWZQITJSSA-O. The full InChI is InChI=1S/C26H30N8O10S2/c1-26(2)20(23(36)34(26)44-46(39,40)41)31-22(35)19(17-12-45-25(27)30-17)32-43-18(24(37)38)11-42-15-4-5-16-13(8-15)6-7-33(3)21(16)29-14-9-28-10-14/h4-8,12,14,18,20,28H,9-11H2,1-3H3,(H5,27,30,31,35,37,38,39,40,41)/p+1/b32-19-/t18-,20+/m0/s1.

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

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[1-(azetidin-3-ylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid has a molecular weight of 679.71 g/mol, XLogP of -0.82, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[1-(azetidin-3-ylamino)-2-methylisoquinolin-2-ium-6-yl]oxypropanoic acid is sourced from PubChem (CID 130407277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).