[4-[1-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]phenyl]boronic acid

C25H28B2FN3O8 — CID 161174173

About [4-[1-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]phenyl]boronic acid

[4-[1-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]phenyl]boronic acid (PubChem CID 161174173) has the molecular formula C25H28B2FN3O8 and a molecular weight of 539.13 g/mol. Its IUPAC name is [4-[1-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [4-[1-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]phenyl]boronic acid
• PubChem CID: 161174173
• Molecular Formula: C25H28B2FN3O8
• Molecular Weight: 539.13 g/mol
• Exact Mass: 539.20
• IUPAC Name: [4-[1-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]phenyl]boronic acid
• SMILES: Cc1cccc2c1OB(O)[C@@H](CC(=O)C(NC(=O)N1CCN(CCF)C(=O)C1=O)c1ccc(B(O)O)cc1)C2
• InChI: InChI=1S/C25H28B2FN3O8/c1-15-3-2-4-17-13-19(27(38)39-22(15)17)14-20(32)21(16-5-7-18(8-6-16)26(36)37)29-25(35)31-12-11-30(10-9-28)23(33)24(31)34/h2-8,19,21,36-38H,9-14H2,1H3,(H,29,35)/t19-,21?/m1/s1
• InChIKey: MQEQFXHWBFJNJF-YMBRHYMPSA-N
• XLogP: -0.49
• TPSA: 156.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.13
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	4
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 [4-[1-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]phenyl]boronic acid?

The IUPAC name of [4-[1-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]phenyl]boronic acid (CID 161174173) is [4-[1-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]phenyl]boronic acid.

What is the SMILES notation for [4-[1-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]phenyl]boronic acid?

The canonical SMILES for [4-[1-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]phenyl]boronic acid is Cc1cccc2c1OB(O)[C@@H](CC(=O)C(NC(=O)N1CCN(CCF)C(=O)C1=O)c1ccc(B(O)O)cc1)C2.

What is the InChIKey of [4-[1-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]phenyl]boronic acid?

The InChIKey is MQEQFXHWBFJNJF-YMBRHYMPSA-N. The full InChI is InChI=1S/C25H28B2FN3O8/c1-15-3-2-4-17-13-19(27(38)39-22(15)17)14-20(32)21(16-5-7-18(8-6-16)26(36)37)29-25(35)31-12-11-30(10-9-28)23(33)24(31)34/h2-8,19,21,36-38H,9-14H2,1H3,(H,29,35)/t19-,21?/m1/s1.

What are the key properties of [4-[1-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]phenyl]boronic acid?

[4-[1-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]phenyl]boronic acid has a molecular weight of 539.13 g/mol, XLogP of -0.49, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]phenyl]boronic acid is sourced from PubChem (CID 161174173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).