(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[4-(2-fluoroethoxy)phenyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C27H29BFN3O9 — CID 158517555

About (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[4-(2-fluoroethoxy)phenyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[4-(2-fluoroethoxy)phenyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 158517555) has the molecular formula C27H29BFN3O9 and a molecular weight of 569.35 g/mol. Its IUPAC name is (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[4-(2-fluoroethoxy)phenyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[4-(2-fluoroethoxy)phenyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 158517555
• Molecular Formula: C27H29BFN3O9
• Molecular Weight: 569.35 g/mol
• Exact Mass: 569.20
• IUPAC Name: (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[4-(2-fluoroethoxy)phenyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc(OCCF)cc2)C(=O)C1=O
• InChI: InChI=1S/C27H29BFN3O9/c1-2-31-11-12-32(25(35)24(31)34)27(38)30-22(16-6-8-19(9-7-16)40-13-10-29)21(33)15-18-14-17-4-3-5-20(26(36)37)23(17)41-28(18)39/h3-9,18,22,39H,2,10-15H2,1H3,(H,30,38)(H,36,37)/t18-,22?/m1/s1
• InChIKey: HLUVTKWJVIKZBQ-ZZWBGTBQSA-N
• XLogP: 1.62
• TPSA: 162.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.35
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[4-(2-fluoroethoxy)phenyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[4-(2-fluoroethoxy)phenyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 158517555) is (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[4-(2-fluoroethoxy)phenyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[4-(2-fluoroethoxy)phenyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[4-(2-fluoroethoxy)phenyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc(OCCF)cc2)C(=O)C1=O.

What is the InChIKey of (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[4-(2-fluoroethoxy)phenyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is HLUVTKWJVIKZBQ-ZZWBGTBQSA-N. The full InChI is InChI=1S/C27H29BFN3O9/c1-2-31-11-12-32(25(35)24(31)34)27(38)30-22(16-6-8-19(9-7-16)40-13-10-29)21(33)15-18-14-17-4-3-5-20(26(36)37)23(17)41-28(18)39/h3-9,18,22,39H,2,10-15H2,1H3,(H,30,38)(H,36,37)/t18-,22?/m1/s1.

What are the key properties of (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[4-(2-fluoroethoxy)phenyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[4-(2-fluoroethoxy)phenyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 569.35 g/mol, XLogP of 1.62, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[4-(2-fluoroethoxy)phenyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 158517555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).