methyl (4R,5S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-(methylamino)-6-oxo-1,3,2-dioxaborinane-4-carboxylate

C28H36BN3O8 — CID 147197532

About methyl (4R,5S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-(methylamino)-6-oxo-1,3,2-dioxaborinane-4-carboxylate

methyl (4R,5S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-(methylamino)-6-oxo-1,3,2-dioxaborinane-4-carboxylate (PubChem CID 147197532) has the molecular formula C28H36BN3O8 and a molecular weight of 553.42 g/mol. Its IUPAC name is methyl (4R,5S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-(methylamino)-6-oxo-1,3,2-dioxaborinane-4-carboxylate.

Molecular Properties

• Compound Name: methyl (4R,5S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-(methylamino)-6-oxo-1,3,2-dioxaborinane-4-carboxylate
• PubChem CID: 147197532
• Molecular Formula: C28H36BN3O8
• Molecular Weight: 553.42 g/mol
• Exact Mass: 553.26
• IUPAC Name: methyl (4R,5S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-(methylamino)-6-oxo-1,3,2-dioxaborinane-4-carboxylate
• SMILES: CN[C@@H]1C(=O)OB([C@@H](CC(=O)[C@@H](NC(=O)c2cccc(-c3ccccc3)n2)[C@@H](C)O)CC(C)C)O[C@H]1C(=O)OC
• InChI: InChI=1S/C28H36BN3O8/c1-16(2)14-19(29-39-25(28(37)38-5)24(30-4)27(36)40-29)15-22(34)23(17(3)33)32-26(35)21-13-9-12-20(31-21)18-10-7-6-8-11-18/h6-13,16-17,19,23-25,30,33H,14-15H2,1-5H3,(H,32,35)/t17-,19-,23+,24+,25-/m1/s1
• InChIKey: CCRBZEWVQJUSOE-VRLWAYGVSA-N
• XLogP: 1.79
• TPSA: 153.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.42
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-(methylamino)-6-oxo-1,3,2-dioxaborinane-4-carboxylate?

The IUPAC name of methyl (4R,5S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-(methylamino)-6-oxo-1,3,2-dioxaborinane-4-carboxylate (CID 147197532) is methyl (4R,5S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-(methylamino)-6-oxo-1,3,2-dioxaborinane-4-carboxylate.

What is the SMILES notation for methyl (4R,5S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-(methylamino)-6-oxo-1,3,2-dioxaborinane-4-carboxylate?

The canonical SMILES for methyl (4R,5S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-(methylamino)-6-oxo-1,3,2-dioxaborinane-4-carboxylate is CN[C@@H]1C(=O)OB([C@@H](CC(=O)[C@@H](NC(=O)c2cccc(-c3ccccc3)n2)[C@@H](C)O)CC(C)C)O[C@H]1C(=O)OC.

What is the InChIKey of methyl (4R,5S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-(methylamino)-6-oxo-1,3,2-dioxaborinane-4-carboxylate?

The InChIKey is CCRBZEWVQJUSOE-VRLWAYGVSA-N. The full InChI is InChI=1S/C28H36BN3O8/c1-16(2)14-19(29-39-25(28(37)38-5)24(30-4)27(36)40-29)15-22(34)23(17(3)33)32-26(35)21-13-9-12-20(31-21)18-10-7-6-8-11-18/h6-13,16-17,19,23-25,30,33H,14-15H2,1-5H3,(H,32,35)/t17-,19-,23+,24+,25-/m1/s1.

What are the key properties of methyl (4R,5S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-(methylamino)-6-oxo-1,3,2-dioxaborinane-4-carboxylate?

methyl (4R,5S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-(methylamino)-6-oxo-1,3,2-dioxaborinane-4-carboxylate has a molecular weight of 553.42 g/mol, XLogP of 1.79, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R,5S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-(methylamino)-6-oxo-1,3,2-dioxaborinane-4-carboxylate is sourced from PubChem (CID 147197532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).