(2S)-2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid

C27H33N9O11S2 — CID 131733777

About (2S)-2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid

(2S)-2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid (PubChem CID 131733777) has the molecular formula C27H33N9O11S2 and a molecular weight of 723.75 g/mol. Its IUPAC name is (2S)-2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid
• PubChem CID: 131733777
• Molecular Formula: C27H33N9O11S2
• Molecular Weight: 723.75 g/mol
• Exact Mass: 723.17
• IUPAC Name: (2S)-2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid
• SMILES: N/C(=N\C1CCNCC1)c1ccc(OC[C@H](O/N=C(/C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CN2CCOC2=O)c2csc(N)n2)C(=O)O)cc1
• InChI: InChI=1S/C27H33N9O11S2/c28-22(31-15-5-7-30-8-6-15)14-1-3-16(4-2-14)46-12-19(25(39)40)47-34-20(17-13-48-26(29)32-17)23(37)33-21-18(11-35-9-10-45-27(35)41)36(24(21)38)49(42,43)44/h1-4,13,15,18-19,21,30H,5-12H2,(H2,28,31)(H2,29,32)(H,33,37)(H,39,40)(H,42,43,44)/b34-20+/t18-,19+,21+/m1/s1
• InChIKey: RESYHHGQNFLFTJ-YKWBYQRGSA-N
• XLogP: -1.61
• TPSA: 290.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.75
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid?

The IUPAC name of (2S)-2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid (CID 131733777) is (2S)-2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid.

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

The canonical SMILES for (2S)-2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid is N/C(=N\C1CCNCC1)c1ccc(OC[C@H](O/N=C(/C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CN2CCOC2=O)c2csc(N)n2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid?

The InChIKey is RESYHHGQNFLFTJ-YKWBYQRGSA-N. The full InChI is InChI=1S/C27H33N9O11S2/c28-22(31-15-5-7-30-8-6-15)14-1-3-16(4-2-14)46-12-19(25(39)40)47-34-20(17-13-48-26(29)32-17)23(37)33-21-18(11-35-9-10-45-27(35)41)36(24(21)38)49(42,43)44/h1-4,13,15,18-19,21,30H,5-12H2,(H2,28,31)(H2,29,32)(H,33,37)(H,39,40)(H,42,43,44)/b34-20+/t18-,19+,21+/m1/s1.

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

(2S)-2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid has a molecular weight of 723.75 g/mol, XLogP of -1.61, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid is sourced from PubChem (CID 131733777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).