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-[3-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-7-yl]oxypropanoic acid

C27H33N8O10S2+ — CID 139454236

About 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-[3-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-7-yl]oxypropanoic acid

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-[3-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-7-yl]oxypropanoic acid (PubChem CID 139454236) has the molecular formula C27H33N8O10S2+ and a molecular weight of 693.74 g/mol. Its IUPAC name is 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-[3-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-7-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: 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-[3-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-7-yl]oxypropanoic acid
• PubChem CID: 139454236
• Molecular Formula: C27H33N8O10S2+
• Molecular Weight: 693.74 g/mol
• Exact Mass: 693.18
• IUPAC Name: 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-[3-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-7-yl]oxypropanoic acid
• SMILES: C[n+]1cc2cc(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)ccc2cc1NCC1CNC1
• InChI: InChI=1S/C27H32N8O10S2/c1-27(2)22(24(37)35(27)45-47(40,41)42)32-23(36)21(18-13-46-26(28)31-18)33-44-19(25(38)39)12-43-17-5-4-15-7-20(30-10-14-8-29-9-14)34(3)11-16(15)6-17/h4-7,11,13-14,19,22,29H,8-10,12H2,1-3H3,(H5,28,31,32,36,38,39,40,41,42)/p+1/b33-21-/t19?,22-/m1/s1
• InChIKey: UUZGCSMCYHKHTB-PZQSFBDQSA-O
• XLogP: -0.57
• TPSA: 247.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.74
LogP ≤ 5	-0.57
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 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-[3-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-7-yl]oxypropanoic acid?

The IUPAC name of 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-[3-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-7-yl]oxypropanoic acid (CID 139454236) is 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-[3-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-7-yl]oxypropanoic acid.

What is the SMILES notation for 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-[3-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-7-yl]oxypropanoic acid?

The canonical SMILES for 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-[3-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-7-yl]oxypropanoic acid is C[n+]1cc2cc(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)ccc2cc1NCC1CNC1.

What is the InChIKey of 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-[3-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-7-yl]oxypropanoic acid?

The InChIKey is UUZGCSMCYHKHTB-PZQSFBDQSA-O. The full InChI is InChI=1S/C27H32N8O10S2/c1-27(2)22(24(37)35(27)45-47(40,41)42)32-23(36)21(18-13-46-26(28)31-18)33-44-19(25(38)39)12-43-17-5-4-15-7-20(30-10-14-8-29-9-14)34(3)11-16(15)6-17/h4-7,11,13-14,19,22,29H,8-10,12H2,1-3H3,(H5,28,31,32,36,38,39,40,41,42)/p+1/b33-21-/t19?,22-/m1/s1.

What are the key properties of 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-[3-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-7-yl]oxypropanoic acid?

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-[3-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-7-yl]oxypropanoic acid has a molecular weight of 693.74 g/mol, XLogP of -0.57, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[3-(azetidin-3-ylmethylamino)-2-methylisoquinolin-2-ium-7-yl]oxypropanoic acid is sourced from PubChem (CID 139454236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).