4-ethyl-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(5-hydroxy-6-oxo-1H-pyridin-2-yl)-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide

C24H27BN4O8 — CID 161451251

About 4-ethyl-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(5-hydroxy-6-oxo-1H-pyridin-2-yl)-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide

4-ethyl-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(5-hydroxy-6-oxo-1H-pyridin-2-yl)-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide (PubChem CID 161451251) has the molecular formula C24H27BN4O8 and a molecular weight of 510.31 g/mol. Its IUPAC name is 4-ethyl-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(5-hydroxy-6-oxo-1H-pyridin-2-yl)-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-ethyl-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(5-hydroxy-6-oxo-1H-pyridin-2-yl)-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide
• PubChem CID: 161451251
• Molecular Formula: C24H27BN4O8
• Molecular Weight: 510.31 g/mol
• Exact Mass: 510.19
• IUPAC Name: 4-ethyl-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(5-hydroxy-6-oxo-1H-pyridin-2-yl)-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide
• SMILES: CCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C)c3OB2O)c2ccc(O)c(=O)[nH]2)C(=O)C1=O
• InChI: InChI=1S/C24H27BN4O8/c1-3-28-9-10-29(23(34)22(28)33)24(35)27-19(16-7-8-17(30)21(32)26-16)18(31)12-15-11-14-6-4-5-13(2)20(14)37-25(15)36/h4-8,15,19,30,36H,3,9-12H2,1-2H3,(H,26,32)(H,27,35)/t15-,19?/m1/s1
• InChIKey: LYJLNVCZHFNDPH-NYRJJRHWSA-N
• XLogP: 0.28
• TPSA: 169.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.31
LogP ≤ 5	0.28
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-ethyl-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(5-hydroxy-6-oxo-1H-pyridin-2-yl)-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide?

The IUPAC name of 4-ethyl-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(5-hydroxy-6-oxo-1H-pyridin-2-yl)-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide (CID 161451251) is 4-ethyl-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(5-hydroxy-6-oxo-1H-pyridin-2-yl)-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide.

What is the SMILES notation for 4-ethyl-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(5-hydroxy-6-oxo-1H-pyridin-2-yl)-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide?

The canonical SMILES for 4-ethyl-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(5-hydroxy-6-oxo-1H-pyridin-2-yl)-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide is CCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C)c3OB2O)c2ccc(O)c(=O)[nH]2)C(=O)C1=O.

What is the InChIKey of 4-ethyl-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(5-hydroxy-6-oxo-1H-pyridin-2-yl)-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide?

The InChIKey is LYJLNVCZHFNDPH-NYRJJRHWSA-N. The full InChI is InChI=1S/C24H27BN4O8/c1-3-28-9-10-29(23(34)22(28)33)24(35)27-19(16-7-8-17(30)21(32)26-16)18(31)12-15-11-14-6-4-5-13(2)20(14)37-25(15)36/h4-8,15,19,30,36H,3,9-12H2,1-2H3,(H,26,32)(H,27,35)/t15-,19?/m1/s1.

What are the key properties of 4-ethyl-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(5-hydroxy-6-oxo-1H-pyridin-2-yl)-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide?

4-ethyl-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(5-hydroxy-6-oxo-1H-pyridin-2-yl)-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide has a molecular weight of 510.31 g/mol, XLogP of 0.28, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(5-hydroxy-6-oxo-1H-pyridin-2-yl)-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 161451251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).