(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-hydroxy-3-methyl-2-pyridinyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C25H27BN4O9 — CID 161222417

About (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-hydroxy-3-methyl-2-pyridinyl)-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-(5-hydroxy-3-methyl-2-pyridinyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 161222417) has the molecular formula C25H27BN4O9 and a molecular weight of 538.32 g/mol. Its IUPAC name is (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-hydroxy-3-methyl-2-pyridinyl)-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-(5-hydroxy-3-methyl-2-pyridinyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 161222417
• Molecular Formula: C25H27BN4O9
• Molecular Weight: 538.32 g/mol
• Exact Mass: 538.19
• IUPAC Name: (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-hydroxy-3-methyl-2-pyridinyl)-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)c2ncc(O)cc2C)C(=O)C1=O
• InChI: InChI=1S/C25H27BN4O9/c1-3-29-7-8-30(23(34)22(29)33)25(37)28-20(19-13(2)9-16(31)12-27-19)18(32)11-15-10-14-5-4-6-17(24(35)36)21(14)39-26(15)38/h4-6,9,12,15,20,31,38H,3,7-8,10-11H2,1-2H3,(H,28,37)(H,35,36)/t15-,20?/m1/s1
• InChIKey: UXRPGYFGCOXELW-IWPPFLRJSA-N
• XLogP: 0.68
• TPSA: 186.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.32
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-(5-hydroxy-3-methyl-2-pyridinyl)-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-(5-hydroxy-3-methyl-2-pyridinyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 161222417) is (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-hydroxy-3-methyl-2-pyridinyl)-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-(5-hydroxy-3-methyl-2-pyridinyl)-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-(5-hydroxy-3-methyl-2-pyridinyl)-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)c2ncc(O)cc2C)C(=O)C1=O.

What is the InChIKey of (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-hydroxy-3-methyl-2-pyridinyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is UXRPGYFGCOXELW-IWPPFLRJSA-N. The full InChI is InChI=1S/C25H27BN4O9/c1-3-29-7-8-30(23(34)22(29)33)25(37)28-20(19-13(2)9-16(31)12-27-19)18(32)11-15-10-14-5-4-6-17(24(35)36)21(14)39-26(15)38/h4-6,9,12,15,20,31,38H,3,7-8,10-11H2,1-2H3,(H,28,37)(H,35,36)/t15-,20?/m1/s1.

What are the key properties of (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-hydroxy-3-methyl-2-pyridinyl)-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-(5-hydroxy-3-methyl-2-pyridinyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 538.32 g/mol, XLogP of 0.68, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-hydroxy-3-methyl-2-pyridinyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 161222417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).