(6R)-N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-4-ethyl-6-(hydroxymethyl)-2,3-dioxopiperazine-1-carboxamide

C26H28BFN4O9 — CID 160670291

About (6R)-N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-4-ethyl-6-(hydroxymethyl)-2,3-dioxopiperazine-1-carboxamide

(6R)-N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-4-ethyl-6-(hydroxymethyl)-2,3-dioxopiperazine-1-carboxamide (PubChem CID 160670291) has the molecular formula C26H28BFN4O9 and a molecular weight of 570.34 g/mol. Its IUPAC name is (6R)-N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-4-ethyl-6-(hydroxymethyl)-2,3-dioxopiperazine-1-carboxamide.

Molecular Properties

• Compound Name: (6R)-N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-4-ethyl-6-(hydroxymethyl)-2,3-dioxopiperazine-1-carboxamide
• PubChem CID: 160670291
• Molecular Formula: C26H28BFN4O9
• Molecular Weight: 570.34 g/mol
• Exact Mass: 570.19
• IUPAC Name: (6R)-N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-4-ethyl-6-(hydroxymethyl)-2,3-dioxopiperazine-1-carboxamide
• SMILES: CCN1C[C@H](CO)N(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C(C)=O)c3OB2O)c2ncc(O)cc2F)C(=O)C1=O
• InChI: InChI=1S/C26H28BFN4O9/c1-3-31-11-16(12-33)32(25(38)24(31)37)26(39)30-22(21-19(28)9-17(35)10-29-21)20(36)8-15-7-14-5-4-6-18(13(2)34)23(14)41-27(15)40/h4-6,9-10,15-16,22,33,35,40H,3,7-8,11-12H2,1-2H3,(H,30,39)/t15-,16-,22?/m1/s1
• InChIKey: UQDRDMINKXEDLE-AXJGWOQESA-N
• XLogP: 0.38
• TPSA: 186.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.34
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 (6R)-N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-4-ethyl-6-(hydroxymethyl)-2,3-dioxopiperazine-1-carboxamide?

The IUPAC name of (6R)-N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-4-ethyl-6-(hydroxymethyl)-2,3-dioxopiperazine-1-carboxamide (CID 160670291) is (6R)-N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-4-ethyl-6-(hydroxymethyl)-2,3-dioxopiperazine-1-carboxamide.

What is the SMILES notation for (6R)-N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-4-ethyl-6-(hydroxymethyl)-2,3-dioxopiperazine-1-carboxamide?

The canonical SMILES for (6R)-N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-4-ethyl-6-(hydroxymethyl)-2,3-dioxopiperazine-1-carboxamide is CCN1C[C@H](CO)N(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C(C)=O)c3OB2O)c2ncc(O)cc2F)C(=O)C1=O.

What is the InChIKey of (6R)-N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-4-ethyl-6-(hydroxymethyl)-2,3-dioxopiperazine-1-carboxamide?

The InChIKey is UQDRDMINKXEDLE-AXJGWOQESA-N. The full InChI is InChI=1S/C26H28BFN4O9/c1-3-31-11-16(12-33)32(25(38)24(31)37)26(39)30-22(21-19(28)9-17(35)10-29-21)20(36)8-15-7-14-5-4-6-18(13(2)34)23(14)41-27(15)40/h4-6,9-10,15-16,22,33,35,40H,3,7-8,11-12H2,1-2H3,(H,30,39)/t15-,16-,22?/m1/s1.

What are the key properties of (6R)-N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-4-ethyl-6-(hydroxymethyl)-2,3-dioxopiperazine-1-carboxamide?

(6R)-N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-4-ethyl-6-(hydroxymethyl)-2,3-dioxopiperazine-1-carboxamide has a molecular weight of 570.34 g/mol, XLogP of 0.38, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(3-fluoro-5-hydroxy-2-pyridinyl)-2-oxopropyl]-4-ethyl-6-(hydroxymethyl)-2,3-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 160670291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).