(3R)-3-[[(2R)-2-(3,5-difluoro-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 166142576

About (3R)-3-[[(2R)-2-(3,5-difluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[(2R)-2-(3,5-difluoro-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 166142576) has the molecular formula C22H22BF2N4O12PS and a molecular weight of 646.28 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-(3,5-difluoro-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)-3-[[(2R)-2-(3,5-difluoro-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: 166142576
• Molecular Formula: C22H22BF2N4O12PS
• Molecular Weight: 646.28 g/mol
• Exact Mass: 646.08
• IUPAC Name: (3R)-3-[[(2R)-2-(3,5-difluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CS(=O)(=O)N1CCN(C(=O)N[C@@H](C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2cc(F)c(P(=O)(O)O)c(F)c2)C1=O
• InChI: InChI=1S/C22H22BF2N4O12PS/c1-43(39,40)29-6-5-28(22(29)34)21(33)27-16(11-7-13(24)18(14(25)8-11)42(36,37)38)19(30)26-15-9-10-3-2-4-12(20(31)32)17(10)41-23(15)35/h2-4,7-8,15-16,35H,5-6,9H2,1H3,(H,26,30)(H,27,33)(H,31,32)(H2,36,37,38)/t15-,16+/m0/s1
• InChIKey: YICPWPBMWKHUMR-JKSUJKDBSA-N
• XLogP: -0.95
• TPSA: 240.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.28
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2R)-2-(3,5-difluoro-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)-3-[[(2R)-2-(3,5-difluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 166142576) is (3R)-3-[[(2R)-2-(3,5-difluoro-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)-3-[[(2R)-2-(3,5-difluoro-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)-3-[[(2R)-2-(3,5-difluoro-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]2Cc3cccc(C(=O)O)c3OB2O)c2cc(F)c(P(=O)(O)O)c(F)c2)C1=O.

What is the InChIKey of (3R)-3-[[(2R)-2-(3,5-difluoro-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 YICPWPBMWKHUMR-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H22BF2N4O12PS/c1-43(39,40)29-6-5-28(22(29)34)21(33)27-16(11-7-13(24)18(14(25)8-11)42(36,37)38)19(30)26-15-9-10-3-2-4-12(20(31)32)17(10)41-23(15)35/h2-4,7-8,15-16,35H,5-6,9H2,1H3,(H,26,30)(H,27,33)(H,31,32)(H2,36,37,38)/t15-,16+/m0/s1.

What are the key properties of (3R)-3-[[(2R)-2-(3,5-difluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[[(2R)-2-(3,5-difluoro-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)-3-[[(2R)-2-(3,5-difluoro-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 166142576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).