(3R)-3-[[(2R)-2-(2,3-difluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C22H21BF3N4O12PS — CID 166142428

IUPAC(3R)-3-[[(2R)-2-(2,3-difluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCS(=O)(=O)N1CCN(C(=O)N[C@@H](C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2ccc(P(=O)(O)O)c(F)c2F)C1=O
InChIInChI=1S/C22H21BF3N4O12PS/c1-44(40,41)30-7-6-29(22(30)35)21(34)28-17(10-3-5-12(43(37,38)39)16(26)15(10)25)19(31)27-13-8-9-2-4-11(24)14(20(32)33)18(9)42-23(13)36/h2-5,13,17,36H,6-8H2,1H3,(H,27,31)(H,28,34)(H,32,33)(H2,37,38,39)/t13-,17+/m0/s1
InChIKeyCQPPOAZLORLFFB-SUMWQHHRSA-N
MW664.27 g/mol
LogP-0.81
Rot. Bonds7

About (3R)-3-[[(2R)-2-(2,3-difluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[(2R)-2-(2,3-difluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 166142428) has the molecular formula C22H21BF3N4O12PS and a molecular weight of 664.27 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-(2,3-difluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[(2R)-2-(2,3-difluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID166142428
Molecular FormulaC22H21BF3N4O12PS
Molecular Weight664.27 g/mol
Exact Mass664.07
IUPAC Name(3R)-3-[[(2R)-2-(2,3-difluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCS(=O)(=O)N1CCN(C(=O)N[C@@H](C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2ccc(P(=O)(O)O)c(F)c2F)C1=O
InChIInChI=1S/C22H21BF3N4O12PS/c1-44(40,41)30-7-6-29(22(30)35)21(34)28-17(10-3-5-12(43(37,38)39)16(26)15(10)25)19(31)27-13-8-9-2-4-11(24)14(20(32)33)18(9)42-23(13)36/h2-5,13,17,36H,6-8H2,1H3,(H,27,31)(H,28,34)(H,32,33)(H2,37,38,39)/t13-,17+/m0/s1
InChIKeyCQPPOAZLORLFFB-SUMWQHHRSA-N
XLogP-0.81
TPSA240.18 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.27
LogP ≤ 5-0.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R)-3-[[(2R)-2-(2,3-difluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-7-fluoro-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-[[(2R)-2-(2,3-difluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[(2R)-2-(2,3-difluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 166142428) is (3R)-3-[[(2R)-2-(2,3-difluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[(2R)-2-(2,3-difluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[(2R)-2-(2,3-difluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CS(=O)(=O)N1CCN(C(=O)N[C@@H](C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2ccc(P(=O)(O)O)c(F)c2F)C1=O.
What is the InChIKey of (3R)-3-[[(2R)-2-(2,3-difluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is CQPPOAZLORLFFB-SUMWQHHRSA-N. The full InChI is InChI=1S/C22H21BF3N4O12PS/c1-44(40,41)30-7-6-29(22(30)35)21(34)28-17(10-3-5-12(43(37,38)39)16(26)15(10)25)19(31)27-13-8-9-2-4-11(24)14(20(32)33)18(9)42-23(13)36/h2-5,13,17,36H,6-8H2,1H3,(H,27,31)(H,28,34)(H,32,33)(H2,37,38,39)/t13-,17+/m0/s1.
What are the key properties of (3R)-3-[[(2R)-2-(2,3-difluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[(2R)-2-(2,3-difluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 664.27 g/mol, XLogP of -0.81, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2R)-2-(2,3-difluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 166142428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).