N-[(2R,3S,6R)-6-[(7S)-6,7-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide

C29H38BN3O7 — CID 147859747

About N-[(2R,3S,6R)-6-[(7S)-6,7-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide

N-[(2R,3S,6R)-6-[(7S)-6,7-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide (PubChem CID 147859747) has the molecular formula C29H38BN3O7 and a molecular weight of 551.45 g/mol. Its IUPAC name is N-[(2R,3S,6R)-6-[(7S)-6,7-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S,6R)-6-[(7S)-6,7-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide
• PubChem CID: 147859747
• Molecular Formula: C29H38BN3O7
• Molecular Weight: 551.45 g/mol
• Exact Mass: 551.28
• IUPAC Name: N-[(2R,3S,6R)-6-[(7S)-6,7-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide
• SMILES: CC(C)C[C@H](CC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B1OC(=O)C[C@H](C)N(C)CC(=O)O1
• InChI: InChI=1S/C29H38BN3O7/c1-18(2)14-22(30-39-26(36)15-19(3)33(5)17-27(37)40-30)16-25(35)28(20(4)34)32-29(38)24-13-9-12-23(31-24)21-10-7-6-8-11-21/h6-13,18-20,22,28,34H,14-17H2,1-5H3,(H,32,38)/t19-,20+,22+,28-/m0/s1
• InChIKey: HWLHFYXGVVIYOZ-MWNMUAJNSA-N
• XLogP: 2.90
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.45
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,6R)-6-[(7S)-6,7-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide?

The IUPAC name of N-[(2R,3S,6R)-6-[(7S)-6,7-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide (CID 147859747) is N-[(2R,3S,6R)-6-[(7S)-6,7-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide.

What is the SMILES notation for N-[(2R,3S,6R)-6-[(7S)-6,7-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide?

The canonical SMILES for N-[(2R,3S,6R)-6-[(7S)-6,7-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide is CC(C)C[C@H](CC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B1OC(=O)C[C@H](C)N(C)CC(=O)O1.

What is the InChIKey of N-[(2R,3S,6R)-6-[(7S)-6,7-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide?

The InChIKey is HWLHFYXGVVIYOZ-MWNMUAJNSA-N. The full InChI is InChI=1S/C29H38BN3O7/c1-18(2)14-22(30-39-26(36)15-19(3)33(5)17-27(37)40-30)16-25(35)28(20(4)34)32-29(38)24-13-9-12-23(31-24)21-10-7-6-8-11-21/h6-13,18-20,22,28,34H,14-17H2,1-5H3,(H,32,38)/t19-,20+,22+,28-/m0/s1.

What are the key properties of N-[(2R,3S,6R)-6-[(7S)-6,7-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide?

N-[(2R,3S,6R)-6-[(7S)-6,7-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide has a molecular weight of 551.45 g/mol, XLogP of 2.90, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S,6R)-6-[(7S)-6,7-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide is sourced from PubChem (CID 147859747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).