(3R)-3-[[(2R)-2-(3-acetyl-2-oxoimidazolidin-1-yl)-2-(2,6-difluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C22H20BF2N3O8 — CID 156746493

IUPAC(3R)-3-[[(2R)-2-(3-acetyl-2-oxoimidazolidin-1-yl)-2-(2,6-difluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC(=O)N1CCN([C@@H](C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2c(F)cc(O)cc2F)C1=O
InChIInChI=1S/C22H20BF2N3O8/c1-10(29)27-5-6-28(22(27)34)18(17-14(24)8-12(30)9-15(17)25)20(31)26-16-7-11-3-2-4-13(21(32)33)19(11)36-23(16)35/h2-4,8-9,16,18,30,35H,5-7H2,1H3,(H,26,31)(H,32,33)/t16-,18+/m0/s1
InChIKeyYRVPBESROCINCD-FUHWJXTLSA-N
MW503.22 g/mol
LogP0.83
Rot. Bonds5

About (3R)-3-[[(2R)-2-(3-acetyl-2-oxoimidazolidin-1-yl)-2-(2,6-difluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[(2R)-2-(3-acetyl-2-oxoimidazolidin-1-yl)-2-(2,6-difluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 156746493) has the molecular formula C22H20BF2N3O8 and a molecular weight of 503.22 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-(3-acetyl-2-oxoimidazolidin-1-yl)-2-(2,6-difluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[(2R)-2-(3-acetyl-2-oxoimidazolidin-1-yl)-2-(2,6-difluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID156746493
Molecular FormulaC22H20BF2N3O8
Molecular Weight503.22 g/mol
Exact Mass503.13
IUPAC Name(3R)-3-[[(2R)-2-(3-acetyl-2-oxoimidazolidin-1-yl)-2-(2,6-difluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC(=O)N1CCN([C@@H](C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2c(F)cc(O)cc2F)C1=O
InChIInChI=1S/C22H20BF2N3O8/c1-10(29)27-5-6-28(22(27)34)18(17-14(24)8-12(30)9-15(17)25)20(31)26-16-7-11-3-2-4-13(21(32)33)19(11)36-23(16)35/h2-4,8-9,16,18,30,35H,5-7H2,1H3,(H,26,31)(H,32,33)/t16-,18+/m0/s1
InChIKeyYRVPBESROCINCD-FUHWJXTLSA-N
XLogP0.83
TPSA156.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.22
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2R)-2-(3-acetyl-2-oxoimidazolidin-1-yl)-2-(2,6-difluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[(2R)-2-(3-acetyl-2-oxoimidazolidin-1-yl)-2-(2,6-difluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 156746493) is (3R)-3-[[(2R)-2-(3-acetyl-2-oxoimidazolidin-1-yl)-2-(2,6-difluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[(2R)-2-(3-acetyl-2-oxoimidazolidin-1-yl)-2-(2,6-difluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[(2R)-2-(3-acetyl-2-oxoimidazolidin-1-yl)-2-(2,6-difluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CC(=O)N1CCN([C@@H](C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2c(F)cc(O)cc2F)C1=O.
What is the InChIKey of (3R)-3-[[(2R)-2-(3-acetyl-2-oxoimidazolidin-1-yl)-2-(2,6-difluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is YRVPBESROCINCD-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H20BF2N3O8/c1-10(29)27-5-6-28(22(27)34)18(17-14(24)8-12(30)9-15(17)25)20(31)26-16-7-11-3-2-4-13(21(32)33)19(11)36-23(16)35/h2-4,8-9,16,18,30,35H,5-7H2,1H3,(H,26,31)(H,32,33)/t16-,18+/m0/s1.
What are the key properties of (3R)-3-[[(2R)-2-(3-acetyl-2-oxoimidazolidin-1-yl)-2-(2,6-difluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[(2R)-2-(3-acetyl-2-oxoimidazolidin-1-yl)-2-(2,6-difluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 503.22 g/mol, XLogP of 0.83, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2R)-2-(3-acetyl-2-oxoimidazolidin-1-yl)-2-(2,6-difluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 156746493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).