(3R)-3-[[(2S)-2-[[4-(2-aminoethyl)-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

C23H24BFN6O9 — CID 151635168

IUPAC(3R)-3-[[(2S)-2-[[4-(2-aminoethyl)-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
SMILESNCCN1CCN(C(=O)N[C@H](C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ncc(O)cc2F)C(=O)C1=O
InChIInChI=1S/C23H24BFN6O9/c25-14-9-12(32)10-27-16(14)17(29-23(38)31-7-6-30(5-4-26)20(34)21(31)35)19(33)28-15-8-11-2-1-3-13(22(36)37)18(11)40-24(15)39/h1-3,9-10,15,17,32,39H,4-8,26H2,(H,28,33)(H,29,38)(H,36,37)/t15-,17-/m0/s1
InChIKeyQRIPBSFKJGSPBX-RDJZCZTQSA-N
MW558.29 g/mol
LogP-1.86
Rot. Bonds7

About (3R)-3-[[(2S)-2-[[4-(2-aminoethyl)-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-[[(2S)-2-[[4-(2-aminoethyl)-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 151635168) has the molecular formula C23H24BFN6O9 and a molecular weight of 558.29 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-[[4-(2-aminoethyl)-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-[[(2S)-2-[[4-(2-aminoethyl)-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 CID151635168
Molecular FormulaC23H24BFN6O9
Molecular Weight558.29 g/mol
Exact Mass558.17
IUPAC Name(3R)-3-[[(2S)-2-[[4-(2-aminoethyl)-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
SMILESNCCN1CCN(C(=O)N[C@H](C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ncc(O)cc2F)C(=O)C1=O
InChIInChI=1S/C23H24BFN6O9/c25-14-9-12(32)10-27-16(14)17(29-23(38)31-7-6-30(5-4-26)20(34)21(31)35)19(33)28-15-8-11-2-1-3-13(22(36)37)18(11)40-24(15)39/h1-3,9-10,15,17,32,39H,4-8,26H2,(H,28,33)(H,29,38)(H,36,37)/t15-,17-/m0/s1
InChIKeyQRIPBSFKJGSPBX-RDJZCZTQSA-N
XLogP-1.86
TPSA224.72 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.29
LogP ≤ 5-1.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R)-3-[[(2S)-2-[[4-(2-aminoethyl)-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-[[(2S)-2-[[4-(2-aminoethyl)-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-[[(2S)-2-[[4-(2-aminoethyl)-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 151635168) is (3R)-3-[[(2S)-2-[[4-(2-aminoethyl)-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-[[(2S)-2-[[4-(2-aminoethyl)-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-[[(2S)-2-[[4-(2-aminoethyl)-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 NCCN1CCN(C(=O)N[C@H](C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ncc(O)cc2F)C(=O)C1=O.
What is the InChIKey of (3R)-3-[[(2S)-2-[[4-(2-aminoethyl)-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 QRIPBSFKJGSPBX-RDJZCZTQSA-N. The full InChI is InChI=1S/C23H24BFN6O9/c25-14-9-12(32)10-27-16(14)17(29-23(38)31-7-6-30(5-4-26)20(34)21(31)35)19(33)28-15-8-11-2-1-3-13(22(36)37)18(11)40-24(15)39/h1-3,9-10,15,17,32,39H,4-8,26H2,(H,28,33)(H,29,38)(H,36,37)/t15-,17-/m0/s1.
What are the key properties of (3R)-3-[[(2S)-2-[[4-(2-aminoethyl)-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-[[(2S)-2-[[4-(2-aminoethyl)-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 558.29 g/mol, XLogP of -1.86, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-2-[[4-(2-aminoethyl)-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 151635168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).