N-[(2S,3R)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide

C27H34BN3O8 — CID 140759237

About N-[(2S,3R)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide

N-[(2S,3R)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide (PubChem CID 140759237) has the molecular formula C27H34BN3O8 and a molecular weight of 539.39 g/mol. Its IUPAC name is N-[(2S,3R)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide
• PubChem CID: 140759237
• Molecular Formula: C27H34BN3O8
• Molecular Weight: 539.39 g/mol
• Exact Mass: 539.24
• IUPAC Name: N-[(2S,3R)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B1OC(=O)[C@H](C)O[C@H](C)C(=O)O1
• InChI: InChI=1S/C27H34BN3O8/c1-15(2)14-22(28-38-26(35)17(4)37-18(5)27(36)39-28)30-25(34)23(16(3)32)31-24(33)21-13-9-12-20(29-21)19-10-7-6-8-11-19/h6-13,15-18,22-23,32H,14H2,1-5H3,(H,30,34)(H,31,33)/t16-,17-,18+,22+,23+/m1/s1
• InChIKey: YHLZSCXFIKCAKQ-KIRBEMFZSA-N
• XLogP: 1.68
• TPSA: 153.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.39
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	3
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-[(2S,3R)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide?

The IUPAC name of N-[(2S,3R)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide (CID 140759237) is N-[(2S,3R)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide.

What is the SMILES notation for N-[(2S,3R)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide?

The canonical SMILES for N-[(2S,3R)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B1OC(=O)[C@H](C)O[C@H](C)C(=O)O1.

What is the InChIKey of N-[(2S,3R)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide?

The InChIKey is YHLZSCXFIKCAKQ-KIRBEMFZSA-N. The full InChI is InChI=1S/C27H34BN3O8/c1-15(2)14-22(28-38-26(35)17(4)37-18(5)27(36)39-28)30-25(34)23(16(3)32)31-24(33)21-13-9-12-20(29-21)19-10-7-6-8-11-19/h6-13,15-18,22-23,32H,14H2,1-5H3,(H,30,34)(H,31,33)/t16-,17-,18+,22+,23+/m1/s1.

What are the key properties of N-[(2S,3R)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide?

N-[(2S,3R)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide has a molecular weight of 539.39 g/mol, XLogP of 1.68, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide is sourced from PubChem (CID 140759237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).