(3R)-3-[[2-[[(6S)-4,6-diethyl-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

C25H27BFN5O9 — CID 150790688

IUPAC(3R)-3-[[2-[[(6S)-4,6-diethyl-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
SMILESCC[C@H]1CN(CC)C(=O)C(=O)N1C(=O)NC(C(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O)c1ncc(O)cc1F
InChIInChI=1S/C25H27BFN5O9/c1-3-13-11-31(4-2)22(35)23(36)32(13)25(39)30-19(18-16(27)9-14(33)10-28-18)21(34)29-17-8-12-6-5-7-15(24(37)38)20(12)41-26(17)40/h5-7,9-10,13,17,19,33,40H,3-4,8,11H2,1-2H3,(H,29,34)(H,30,39)(H,37,38)/t13-,17-,19?/m0/s1
InChIKeyKDUCOSDFMLQBRR-PJQJERBESA-N
MW571.33 g/mol
LogP-0.02
Rot. Bonds7

About (3R)-3-[[2-[[(6S)-4,6-diethyl-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-[[(6S)-4,6-diethyl-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 150790688) has the molecular formula C25H27BFN5O9 and a molecular weight of 571.33 g/mol. Its IUPAC name is (3R)-3-[[2-[[(6S)-4,6-diethyl-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-[[(6S)-4,6-diethyl-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 CID150790688
Molecular FormulaC25H27BFN5O9
Molecular Weight571.33 g/mol
Exact Mass571.19
IUPAC Name(3R)-3-[[2-[[(6S)-4,6-diethyl-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
SMILESCC[C@H]1CN(CC)C(=O)C(=O)N1C(=O)NC(C(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O)c1ncc(O)cc1F
InChIInChI=1S/C25H27BFN5O9/c1-3-13-11-31(4-2)22(35)23(36)32(13)25(39)30-19(18-16(27)9-14(33)10-28-18)21(34)29-17-8-12-6-5-7-15(24(37)38)20(12)41-26(17)40/h5-7,9-10,13,17,19,33,40H,3-4,8,11H2,1-2H3,(H,29,34)(H,30,39)(H,37,38)/t13-,17-,19?/m0/s1
InChIKeyKDUCOSDFMLQBRR-PJQJERBESA-N
XLogP-0.02
TPSA198.70 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.33
LogP ≤ 5-0.02
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'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[[(6S)-4,6-diethyl-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-[[(6S)-4,6-diethyl-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 150790688) is (3R)-3-[[2-[[(6S)-4,6-diethyl-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-[[(6S)-4,6-diethyl-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-[[(6S)-4,6-diethyl-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 CC[C@H]1CN(CC)C(=O)C(=O)N1C(=O)NC(C(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O)c1ncc(O)cc1F.
What is the InChIKey of (3R)-3-[[2-[[(6S)-4,6-diethyl-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 KDUCOSDFMLQBRR-PJQJERBESA-N. The full InChI is InChI=1S/C25H27BFN5O9/c1-3-13-11-31(4-2)22(35)23(36)32(13)25(39)30-19(18-16(27)9-14(33)10-28-18)21(34)29-17-8-12-6-5-7-15(24(37)38)20(12)41-26(17)40/h5-7,9-10,13,17,19,33,40H,3-4,8,11H2,1-2H3,(H,29,34)(H,30,39)(H,37,38)/t13-,17-,19?/m0/s1.
What are the key properties of (3R)-3-[[2-[[(6S)-4,6-diethyl-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-[[(6S)-4,6-diethyl-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 571.33 g/mol, XLogP of -0.02, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[[(6S)-4,6-diethyl-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 150790688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).