(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-3-pyridin-3-ylpropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C25H27BN4O8 — CID 161451252

About (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-3-pyridin-3-ylpropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-3-pyridin-3-ylpropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 161451252) has the molecular formula C25H27BN4O8 and a molecular weight of 522.32 g/mol. Its IUPAC name is (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-3-pyridin-3-ylpropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-3-pyridin-3-ylpropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 161451252
• Molecular Formula: C25H27BN4O8
• Molecular Weight: 522.32 g/mol
• Exact Mass: 522.19
• IUPAC Name: (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-3-pyridin-3-ylpropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3ccc(C)c(C(=O)O)c3OB2O)c2cccnc2)C(=O)C1=O
• InChI: InChI=1S/C25H27BN4O8/c1-3-29-9-10-30(23(33)22(29)32)25(36)28-20(16-5-4-8-27-13-16)18(31)12-17-11-15-7-6-14(2)19(24(34)35)21(15)38-26(17)37/h4-8,13,17,20,37H,3,9-12H2,1-2H3,(H,28,36)(H,34,35)/t17-,20?/m1/s1
• InChIKey: ZKWFRKJIXWVEAN-DIAVIDTQSA-N
• XLogP: 0.97
• TPSA: 166.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.32
LogP ≤ 5	0.97
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]-2-oxo-3-pyridin-3-ylpropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-3-pyridin-3-ylpropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 161451252) is (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-3-pyridin-3-ylpropyl]-2-hydroxy-7-methyl-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]-2-oxo-3-pyridin-3-ylpropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-3-pyridin-3-ylpropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3ccc(C)c(C(=O)O)c3OB2O)c2cccnc2)C(=O)C1=O.

What is the InChIKey of (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-3-pyridin-3-ylpropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is ZKWFRKJIXWVEAN-DIAVIDTQSA-N. The full InChI is InChI=1S/C25H27BN4O8/c1-3-29-9-10-30(23(33)22(29)32)25(36)28-20(16-5-4-8-27-13-16)18(31)12-17-11-15-7-6-14(2)19(24(34)35)21(15)38-26(17)37/h4-8,13,17,20,37H,3,9-12H2,1-2H3,(H,28,36)(H,34,35)/t17-,20?/m1/s1.

What are the key properties of (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-3-pyridin-3-ylpropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-3-pyridin-3-ylpropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 522.32 g/mol, XLogP of 0.97, 7 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]-2-oxo-3-pyridin-3-ylpropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 161451252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).