(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-hydroxy-6-oxo-1H-pyridin-2-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C24H25BN4O10 — CID 158487864

About (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-hydroxy-6-oxo-1H-pyridin-2-yl)-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-6-oxo-1H-pyridin-2-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 158487864) has the molecular formula C24H25BN4O10 and a molecular weight of 540.29 g/mol. Its IUPAC name is (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-hydroxy-6-oxo-1H-pyridin-2-yl)-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-6-oxo-1H-pyridin-2-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 158487864
• Molecular Formula: C24H25BN4O10
• Molecular Weight: 540.29 g/mol
• Exact Mass: 540.17
• IUPAC Name: (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-hydroxy-6-oxo-1H-pyridin-2-yl)-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(O)c(=O)[nH]2)C(=O)C1=O
• InChI: InChI=1S/C24H25BN4O10/c1-2-28-8-9-29(22(34)21(28)33)24(37)27-18(15-6-7-16(30)20(32)26-15)17(31)11-13-10-12-4-3-5-14(23(35)36)19(12)39-25(13)38/h3-7,13,18,30,38H,2,8-11H2,1H3,(H,26,32)(H,27,37)(H,35,36)/t13-,18?/m1/s1
• InChIKey: HIIALKQGMLMVGC-YJJYDOSJSA-N
• XLogP: -0.33
• TPSA: 206.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.29
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	5
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-6-oxo-1H-pyridin-2-yl)-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-6-oxo-1H-pyridin-2-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 158487864) is (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-hydroxy-6-oxo-1H-pyridin-2-yl)-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-6-oxo-1H-pyridin-2-yl)-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-6-oxo-1H-pyridin-2-yl)-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(O)c(=O)[nH]2)C(=O)C1=O.

What is the InChIKey of (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-hydroxy-6-oxo-1H-pyridin-2-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is HIIALKQGMLMVGC-YJJYDOSJSA-N. The full InChI is InChI=1S/C24H25BN4O10/c1-2-28-8-9-29(22(34)21(28)33)24(37)27-18(15-6-7-16(30)20(32)26-15)17(31)11-13-10-12-4-3-5-14(23(35)36)19(12)39-25(13)38/h3-7,13,18,30,38H,2,8-11H2,1H3,(H,26,32)(H,27,37)(H,35,36)/t13-,18?/m1/s1.

What are the key properties of (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-hydroxy-6-oxo-1H-pyridin-2-yl)-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-6-oxo-1H-pyridin-2-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 540.29 g/mol, XLogP of -0.33, 7 rotatable bonds, 5 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-6-oxo-1H-pyridin-2-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 158487864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).