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

C26H34N8O9S2 — CID 164578779

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

(2S)-2-[(Z)-[1-(2-amino-5-ethyl-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid (PubChem CID 164578779) has the molecular formula C26H34N8O9S2 and a molecular weight of 666.74 g/mol. Its IUPAC name is (2S)-2-[(Z)-[1-(2-amino-5-ethyl-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(Z)-[1-(2-amino-5-ethyl-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid
• PubChem CID: 164578779
• Molecular Formula: C26H34N8O9S2
• Molecular Weight: 666.74 g/mol
• Exact Mass: 666.19
• IUPAC Name: (2S)-2-[(Z)-[1-(2-amino-5-ethyl-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid
• SMILES: CCc1sc(N)nc1/C(=N/O[C@@H](COc1ccc(/C(N)=N/C2CCNCC2)cc1)C(=O)O)C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@H]1C
• InChI: InChI=1S/C26H34N8O9S2/c1-3-18-20(32-26(28)44-18)21(23(35)31-19-13(2)34(24(19)36)45(39,40)41)33-43-17(25(37)38)12-42-16-6-4-14(5-7-16)22(27)30-15-8-10-29-11-9-15/h4-7,13,15,17,19,29H,3,8-12H2,1-2H3,(H2,27,30)(H2,28,32)(H,31,35)(H,37,38)(H,39,40,41)/b33-21-/t13-,17-,19-/m0/s1
• InChIKey: ABZTZNZNHBQFML-MNUONSRNSA-N
• XLogP: -0.48
• TPSA: 261.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.74
LogP ≤ 5	-0.48
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-ethyl-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid?

The IUPAC name of (2S)-2-[(Z)-[1-(2-amino-5-ethyl-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid (CID 164578779) is (2S)-2-[(Z)-[1-(2-amino-5-ethyl-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid.

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

The canonical SMILES for (2S)-2-[(Z)-[1-(2-amino-5-ethyl-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid is CCc1sc(N)nc1/C(=N/O[C@@H](COc1ccc(/C(N)=N/C2CCNCC2)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-ethyl-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid?

The InChIKey is ABZTZNZNHBQFML-MNUONSRNSA-N. The full InChI is InChI=1S/C26H34N8O9S2/c1-3-18-20(32-26(28)44-18)21(23(35)31-19-13(2)34(24(19)36)45(39,40)41)33-43-17(25(37)38)12-42-16-6-4-14(5-7-16)22(27)30-15-8-10-29-11-9-15/h4-7,13,15,17,19,29H,3,8-12H2,1-2H3,(H2,27,30)(H2,28,32)(H,31,35)(H,37,38)(H,39,40,41)/b33-21-/t13-,17-,19-/m0/s1.

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

(2S)-2-[(Z)-[1-(2-amino-5-ethyl-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid has a molecular weight of 666.74 g/mol, XLogP of -0.48, 13 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-ethyl-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid is sourced from PubChem (CID 164578779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).