(3R)-3-[[(2R)-2-[[3-(2-aminoethyl)-2-oxo-1,3-diazinane-1-carbonyl]amino]-2-(2,6-difluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C24H26BF2N5O8 — CID 156746685

About (3R)-3-[[(2R)-2-[[3-(2-aminoethyl)-2-oxo-1,3-diazinane-1-carbonyl]amino]-2-(2,6-difluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[(2R)-2-[[3-(2-aminoethyl)-2-oxo-1,3-diazinane-1-carbonyl]amino]-2-(2,6-difluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 156746685) has the molecular formula C24H26BF2N5O8 and a molecular weight of 561.31 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-[[3-(2-aminoethyl)-2-oxo-1,3-diazinane-1-carbonyl]amino]-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-(2-aminoethyl)-2-oxo-1,3-diazinane-1-carbonyl]amino]-2-(2,6-difluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 156746685
• Molecular Formula: C24H26BF2N5O8
• Molecular Weight: 561.31 g/mol
• Exact Mass: 561.18
• IUPAC Name: (3R)-3-[[(2R)-2-[[3-(2-aminoethyl)-2-oxo-1,3-diazinane-1-carbonyl]amino]-2-(2,6-difluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: NCCN1CCCN(C(=O)N[C@@H](C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2c(F)cc(O)cc2F)C1=O
• InChI: InChI=1S/C24H26BF2N5O8/c26-15-10-13(33)11-16(27)18(15)19(30-23(37)32-7-2-6-31(8-5-28)24(32)38)21(34)29-17-9-12-3-1-4-14(22(35)36)20(12)40-25(17)39/h1,3-4,10-11,17,19,33,39H,2,5-9,28H2,(H,29,34)(H,30,37)(H,35,36)/t17-,19+/m0/s1
• InChIKey: ZDGLCDIAQDQONZ-PKOBYXMFSA-N
• XLogP: 0.35
• TPSA: 194.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.31
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2R)-2-[[3-(2-aminoethyl)-2-oxo-1,3-diazinane-1-carbonyl]amino]-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-(2-aminoethyl)-2-oxo-1,3-diazinane-1-carbonyl]amino]-2-(2,6-difluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 156746685) is (3R)-3-[[(2R)-2-[[3-(2-aminoethyl)-2-oxo-1,3-diazinane-1-carbonyl]amino]-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-(2-aminoethyl)-2-oxo-1,3-diazinane-1-carbonyl]amino]-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-(2-aminoethyl)-2-oxo-1,3-diazinane-1-carbonyl]amino]-2-(2,6-difluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NCCN1CCCN(C(=O)N[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-(2-aminoethyl)-2-oxo-1,3-diazinane-1-carbonyl]amino]-2-(2,6-difluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is ZDGLCDIAQDQONZ-PKOBYXMFSA-N. The full InChI is InChI=1S/C24H26BF2N5O8/c26-15-10-13(33)11-16(27)18(15)19(30-23(37)32-7-2-6-31(8-5-28)24(32)38)21(34)29-17-9-12-3-1-4-14(22(35)36)20(12)40-25(17)39/h1,3-4,10-11,17,19,33,39H,2,5-9,28H2,(H,29,34)(H,30,37)(H,35,36)/t17-,19+/m0/s1.

What are the key properties of (3R)-3-[[(2R)-2-[[3-(2-aminoethyl)-2-oxo-1,3-diazinane-1-carbonyl]amino]-2-(2,6-difluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[[(2R)-2-[[3-(2-aminoethyl)-2-oxo-1,3-diazinane-1-carbonyl]amino]-2-(2,6-difluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 561.31 g/mol, XLogP of 0.35, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2R)-2-[[3-(2-aminoethyl)-2-oxo-1,3-diazinane-1-carbonyl]amino]-2-(2,6-difluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 156746685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).