(2S)-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid

C23H25F3N8O9S2 — CID 164578820

About (2S)-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid

(2S)-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid (PubChem CID 164578820) has the molecular formula C23H25F3N8O9S2 and a molecular weight of 678.63 g/mol. Its IUPAC name is (2S)-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid
• PubChem CID: 164578820
• Molecular Formula: C23H25F3N8O9S2
• Molecular Weight: 678.63 g/mol
• Exact Mass: 678.11
• IUPAC Name: (2S)-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid
• SMILES: C[C@@H]1[C@H](NC(=O)/C(=N\O[C@@H](COc2ccc(/C(N)=N/C3CNC3)cc2)C(=O)O)c2nc(N)sc2C(F)(F)F)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C23H25F3N8O9S2/c1-9-14(20(36)34(9)45(39,40)41)31-19(35)16(15-17(23(24,25)26)44-22(28)32-15)33-43-13(21(37)38)8-42-12-4-2-10(3-5-12)18(27)30-11-6-29-7-11/h2-5,9,11,13-14,29H,6-8H2,1H3,(H2,27,30)(H2,28,32)(H,31,35)(H,37,38)(H,39,40,41)/b33-16-/t9-,13+,14+/m1/s1
• InChIKey: JKYPDTAXNXHFJE-DHWQFGBWSA-N
• XLogP: -0.81
• TPSA: 261.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.63
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid?

The IUPAC name of (2S)-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid (CID 164578820) is (2S)-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid is C[C@@H]1[C@H](NC(=O)/C(=N\O[C@@H](COc2ccc(/C(N)=N/C3CNC3)cc2)C(=O)O)c2nc(N)sc2C(F)(F)F)C(=O)N1S(=O)(=O)O.

What is the InChIKey of (2S)-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid?

The InChIKey is JKYPDTAXNXHFJE-DHWQFGBWSA-N. The full InChI is InChI=1S/C23H25F3N8O9S2/c1-9-14(20(36)34(9)45(39,40)41)31-19(35)16(15-17(23(24,25)26)44-22(28)32-15)33-43-13(21(37)38)8-42-12-4-2-10(3-5-12)18(27)30-11-6-29-7-11/h2-5,9,11,13-14,29H,6-8H2,1H3,(H2,27,30)(H2,28,32)(H,31,35)(H,37,38)(H,39,40,41)/b33-16-/t9-,13+,14+/m1/s1.

What are the key properties of (2S)-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid?

(2S)-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid has a molecular weight of 678.63 g/mol, XLogP of -0.81, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid is sourced from PubChem (CID 164578820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).