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

C25H32N8O9S2 — CID 164578825

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

(2S)-2-[(Z)-[1-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-[(3R)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid (PubChem CID 164578825) has the molecular formula C25H32N8O9S2 and a molecular weight of 652.71 g/mol. Its IUPAC name is (2S)-2-[(Z)-[1-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-[(3R)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(Z)-[1-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-[(3R)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid
• PubChem CID: 164578825
• Molecular Formula: C25H32N8O9S2
• Molecular Weight: 652.71 g/mol
• Exact Mass: 652.17
• IUPAC Name: (2S)-2-[(Z)-[1-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-[(3R)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid
• SMILES: Cc1sc(N)nc1/C(=N/O[C@@H](COc1ccc(/C(N)=N/[C@@H]2CCCNC2)cc1)C(=O)O)C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1C
• InChI: InChI=1S/C25H32N8O9S2/c1-12-18(23(35)33(12)44(38,39)40)30-22(34)20(19-13(2)43-25(27)31-19)32-42-17(24(36)37)11-41-16-7-5-14(6-8-16)21(26)29-15-4-3-9-28-10-15/h5-8,12,15,17-18,28H,3-4,9-11H2,1-2H3,(H2,26,29)(H2,27,31)(H,30,34)(H,36,37)(H,38,39,40)/b32-20-/t12-,15-,17+,18+/m1/s1
• InChIKey: WPOSTODBTBBMTG-UELWEPDKSA-N
• XLogP: -0.74
• TPSA: 261.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.71
LogP ≤ 5	-0.74
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-methyl-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-[(3R)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid?

The IUPAC name of (2S)-2-[(Z)-[1-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-[(3R)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid (CID 164578825) is (2S)-2-[(Z)-[1-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-[(3R)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid.

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

The canonical SMILES for (2S)-2-[(Z)-[1-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-[(3R)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid is Cc1sc(N)nc1/C(=N/O[C@@H](COc1ccc(/C(N)=N/[C@@H]2CCCNC2)cc1)C(=O)O)C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1C.

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

The InChIKey is WPOSTODBTBBMTG-UELWEPDKSA-N. The full InChI is InChI=1S/C25H32N8O9S2/c1-12-18(23(35)33(12)44(38,39)40)30-22(34)20(19-13(2)43-25(27)31-19)32-42-17(24(36)37)11-41-16-7-5-14(6-8-16)21(26)29-15-4-3-9-28-10-15/h5-8,12,15,17-18,28H,3-4,9-11H2,1-2H3,(H2,26,29)(H2,27,31)(H,30,34)(H,36,37)(H,38,39,40)/b32-20-/t12-,15-,17+,18+/m1/s1.

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

(2S)-2-[(Z)-[1-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-[(3R)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid has a molecular weight of 652.71 g/mol, XLogP of -0.74, 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-methyl-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-[(3R)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid is sourced from PubChem (CID 164578825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).