(3R)-3-[[2-[[(5R)-4-ethyl-5-methyl-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C24H25BFN5O9 — CID 160841464

IUPAC(3R)-3-[[2-[[(5R)-4-ethyl-5-methyl-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1C(=O)C(=O)N(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ncc(O)cc2F)C[C@H]1C
InChIInChI=1S/C24H25BFN5O9/c1-3-30-11(2)10-31(22(35)21(30)34)24(38)29-18(17-15(26)8-13(32)9-27-17)20(33)28-16-7-12-5-4-6-14(23(36)37)19(12)40-25(16)39/h4-6,8-9,11,16,18,32,39H,3,7,10H2,1-2H3,(H,28,33)(H,29,38)(H,36,37)/t11-,16+,18?/m1/s1
InChIKeySIBZIPBZHPKCOQ-HJHRRKNKSA-N
MW557.30 g/mol
LogP-0.41
Rot. Bonds6

About (3R)-3-[[2-[[(5R)-4-ethyl-5-methyl-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-[[(5R)-4-ethyl-5-methyl-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 160841464) has the molecular formula C24H25BFN5O9 and a molecular weight of 557.30 g/mol. Its IUPAC name is (3R)-3-[[2-[[(5R)-4-ethyl-5-methyl-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-[[(5R)-4-ethyl-5-methyl-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID160841464
Molecular FormulaC24H25BFN5O9
Molecular Weight557.30 g/mol
Exact Mass557.17
IUPAC Name(3R)-3-[[2-[[(5R)-4-ethyl-5-methyl-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1C(=O)C(=O)N(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ncc(O)cc2F)C[C@H]1C
InChIInChI=1S/C24H25BFN5O9/c1-3-30-11(2)10-31(22(35)21(30)34)24(38)29-18(17-15(26)8-13(32)9-27-17)20(33)28-16-7-12-5-4-6-14(23(36)37)19(12)40-25(16)39/h4-6,8-9,11,16,18,32,39H,3,7,10H2,1-2H3,(H,28,33)(H,29,38)(H,36,37)/t11-,16+,18?/m1/s1
InChIKeySIBZIPBZHPKCOQ-HJHRRKNKSA-N
XLogP-0.41
TPSA198.70 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.30
LogP ≤ 5-0.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R)-3-[[2-[[(5R)-4-ethyl-5-methyl-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[[(5R)-4-ethyl-5-methyl-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[2-[[(5R)-4-ethyl-5-methyl-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 160841464) is (3R)-3-[[2-[[(5R)-4-ethyl-5-methyl-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-[[(5R)-4-ethyl-5-methyl-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-[[(5R)-4-ethyl-5-methyl-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1C(=O)C(=O)N(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ncc(O)cc2F)C[C@H]1C.
What is the InChIKey of (3R)-3-[[2-[[(5R)-4-ethyl-5-methyl-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is SIBZIPBZHPKCOQ-HJHRRKNKSA-N. The full InChI is InChI=1S/C24H25BFN5O9/c1-3-30-11(2)10-31(22(35)21(30)34)24(38)29-18(17-15(26)8-13(32)9-27-17)20(33)28-16-7-12-5-4-6-14(23(36)37)19(12)40-25(16)39/h4-6,8-9,11,16,18,32,39H,3,7,10H2,1-2H3,(H,28,33)(H,29,38)(H,36,37)/t11-,16+,18?/m1/s1.
What are the key properties of (3R)-3-[[2-[[(5R)-4-ethyl-5-methyl-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-[[(5R)-4-ethyl-5-methyl-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 557.30 g/mol, XLogP of -0.41, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[[(5R)-4-ethyl-5-methyl-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 160841464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).