LYWNQURVLIDVEU-OLZOCXBDSA-N

C₂₀H₂₃BF₃N₅O₁₀S — CID 151025095

About LYWNQURVLIDVEU-OLZOCXBDSA-N

LYWNQURVLIDVEU-OLZOCXBDSA-N (PubChem CID 151025095) has the molecular formula C₂₀H₂₃BF₃N₅O₁₀S and a molecular weight of 593.30 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(trifluoromethylsulfonylamino)propanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: LYWNQURVLIDVEU-OLZOCXBDSA-N
• PubChem CID: 151025095
• Molecular Formula: C₂₀H₂₃BF₃N₅O₁₀S
• Molecular Weight: 593.30 g/mol
• Exact Mass: 593.12
• IUPAC Name: (3R)-3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(trifluoromethylsulfonylamino)propanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CCN1CCN(C(=O)N[C@H](CNS(=O)(=O)C(F)(F)F)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)C(=O)C1=O
• InChI: InChI=1S/C20H23BF3N5O10S/c1-2-28-6-7-29(17(32)16(28)31)19(35)26-12(9-25-40(37,38)20(22,23)24)15(30)27-13-8-10-4-3-5-11(18(33)34)14(10)39-21(13)36/h3-5,12-13,25,36H,2,6-9H2,1H3,(H,26,35)(H,27,30)(H,33,34)/t12-,13+/m1/s1
• InChIKey: LYWNQURVLIDVEU-OLZOCXBDSA-N
• XLogP: -1.97
• TPSA: 211.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.30
LogP ≤ 5	-1.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of LYWNQURVLIDVEU-OLZOCXBDSA-N?

The IUPAC name of LYWNQURVLIDVEU-OLZOCXBDSA-N (CID 151025095) is (3R)-3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(trifluoromethylsulfonylamino)propanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for LYWNQURVLIDVEU-OLZOCXBDSA-N?

The canonical SMILES for LYWNQURVLIDVEU-OLZOCXBDSA-N is CCN1CCN(C(=O)N[C@H](CNS(=O)(=O)C(F)(F)F)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)C(=O)C1=O.

What is the InChIKey of LYWNQURVLIDVEU-OLZOCXBDSA-N?

The InChIKey is LYWNQURVLIDVEU-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H23BF3N5O10S/c1-2-28-6-7-29(17(32)16(28)31)19(35)26-12(9-25-40(37,38)20(22,23)24)15(30)27-13-8-10-4-3-5-11(18(33)34)14(10)39-21(13)36/h3-5,12-13,25,36H,2,6-9H2,1H3,(H,26,35)(H,27,30)(H,33,34)/t12-,13+/m1/s1.

What are the key properties of LYWNQURVLIDVEU-OLZOCXBDSA-N?

LYWNQURVLIDVEU-OLZOCXBDSA-N has a molecular weight of 593.30 g/mol, XLogP of -1.97, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for LYWNQURVLIDVEU-OLZOCXBDSA-N is sourced from PubChem (CID 151025095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151025095 — identifiers, structure, computed properties (public domain)

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