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

C22H22BF2N4O12PS — CID 166142404

IUPAC(3R)-7-fluoro-3-[[(2R)-2-(3-fluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-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)c2)C1=O
InChIInChI=1S/C22H22BF2N4O12PS/c1-43(39,40)29-7-6-28(22(29)34)21(33)27-17(10-3-5-14(13(25)8-10)42(36,37)38)19(30)26-15-9-11-2-4-12(24)16(20(31)32)18(11)41-23(15)35/h2-5,8,15,17,35H,6-7,9H2,1H3,(H,26,30)(H,27,33)(H,31,32)(H2,36,37,38)/t15-,17+/m0/s1
InChIKeyGGGMICNUPVVXMH-DOTOQJQBSA-N
MW646.28 g/mol
LogP-0.95
Rot. Bonds7

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

(3R)-7-fluoro-3-[[(2R)-2-(3-fluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 166142404) has the molecular formula C22H22BF2N4O12PS and a molecular weight of 646.28 g/mol. Its IUPAC name is (3R)-7-fluoro-3-[[(2R)-2-(3-fluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-7-fluoro-3-[[(2R)-2-(3-fluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID166142404
Molecular FormulaC22H22BF2N4O12PS
Molecular Weight646.28 g/mol
Exact Mass646.08
IUPAC Name(3R)-7-fluoro-3-[[(2R)-2-(3-fluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-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)c2)C1=O
InChIInChI=1S/C22H22BF2N4O12PS/c1-43(39,40)29-7-6-28(22(29)34)21(33)27-17(10-3-5-14(13(25)8-10)42(36,37)38)19(30)26-15-9-11-2-4-12(24)16(20(31)32)18(11)41-23(15)35/h2-5,8,15,17,35H,6-7,9H2,1H3,(H,26,30)(H,27,33)(H,31,32)(H2,36,37,38)/t15-,17+/m0/s1
InChIKeyGGGMICNUPVVXMH-DOTOQJQBSA-N
XLogP-0.95
TPSA240.18 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.28
LogP ≤ 5-0.95
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'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-fluoro-3-[[(2R)-2-(3-fluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-7-fluoro-3-[[(2R)-2-(3-fluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 166142404) is (3R)-7-fluoro-3-[[(2R)-2-(3-fluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-7-fluoro-3-[[(2R)-2-(3-fluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-7-fluoro-3-[[(2R)-2-(3-fluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-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)c2)C1=O.
What is the InChIKey of (3R)-7-fluoro-3-[[(2R)-2-(3-fluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is GGGMICNUPVVXMH-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H22BF2N4O12PS/c1-43(39,40)29-7-6-28(22(29)34)21(33)27-17(10-3-5-14(13(25)8-10)42(36,37)38)19(30)26-15-9-11-2-4-12(24)16(20(31)32)18(11)41-23(15)35/h2-5,8,15,17,35H,6-7,9H2,1H3,(H,26,30)(H,27,33)(H,31,32)(H2,36,37,38)/t15-,17+/m0/s1.
What are the key properties of (3R)-7-fluoro-3-[[(2R)-2-(3-fluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-7-fluoro-3-[[(2R)-2-(3-fluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 646.28 g/mol, XLogP of -0.95, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-fluoro-3-[[(2R)-2-(3-fluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 166142404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).