[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-6-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-3-oxohexyl]phosphonic acid

C35H49BN4O11P2 — CID 159347187

About [1-hydroxy-1-[hydroxy(methyl)phosphoryl]-6-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-3-oxohexyl]phosphonic acid

[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-6-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-3-oxohexyl]phosphonic acid (PubChem CID 159347187) has the molecular formula C35H49BN4O11P2 and a molecular weight of 774.55 g/mol. Its IUPAC name is [1-hydroxy-1-[hydroxy(methyl)phosphoryl]-6-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-3-oxohexyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-hydroxy-1-[hydroxy(methyl)phosphoryl]-6-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-3-oxohexyl]phosphonic acid
• PubChem CID: 159347187
• Molecular Formula: C35H49BN4O11P2
• Molecular Weight: 774.55 g/mol
• Exact Mass: 774.30
• IUPAC Name: [1-hydroxy-1-[hydroxy(methyl)phosphoryl]-6-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-3-oxohexyl]phosphonic acid
• SMILES: CC(C)C[C@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1cnccn1)[B-]12OCC[N+]1(CCCC(=O)CC(O)(P(C)(=O)O)P(=O)(O)O)CCO2
• InChI: InChI=1S/C35H49BN4O11P2/c1-25(2)20-28(36-40(16-18-50-36,17-19-51-36)15-7-11-29(41)23-35(44,52(3,45)46)53(47,48)49)22-33(42)31(39-34(43)32-24-37-13-14-38-32)21-27-10-6-9-26-8-4-5-12-30(26)27/h4-6,8-10,12-14,24-25,28,31,44H,7,11,15-23H2,1-3H3,(H,39,43)(H,45,46)(H2,47,48,49)/t28-,31+,35?,36?,40?/m1/s1
• InChIKey: DHOFKRVULZGLFJ-HNEOCRDKSA-N
• XLogP: 3.63
• TPSA: 222.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.55
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-1-[hydroxy(methyl)phosphoryl]-6-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-3-oxohexyl]phosphonic acid?

The IUPAC name of [1-hydroxy-1-[hydroxy(methyl)phosphoryl]-6-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-3-oxohexyl]phosphonic acid (CID 159347187) is [1-hydroxy-1-[hydroxy(methyl)phosphoryl]-6-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-3-oxohexyl]phosphonic acid.

What is the SMILES notation for [1-hydroxy-1-[hydroxy(methyl)phosphoryl]-6-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-3-oxohexyl]phosphonic acid?

The canonical SMILES for [1-hydroxy-1-[hydroxy(methyl)phosphoryl]-6-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-3-oxohexyl]phosphonic acid is CC(C)C[C@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1cnccn1)[B-]12OCC[N+]1(CCCC(=O)CC(O)(P(C)(=O)O)P(=O)(O)O)CCO2.

What is the InChIKey of [1-hydroxy-1-[hydroxy(methyl)phosphoryl]-6-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-3-oxohexyl]phosphonic acid?

The InChIKey is DHOFKRVULZGLFJ-HNEOCRDKSA-N. The full InChI is InChI=1S/C35H49BN4O11P2/c1-25(2)20-28(36-40(16-18-50-36,17-19-51-36)15-7-11-29(41)23-35(44,52(3,45)46)53(47,48)49)22-33(42)31(39-34(43)32-24-37-13-14-38-32)21-27-10-6-9-26-8-4-5-12-30(26)27/h4-6,8-10,12-14,24-25,28,31,44H,7,11,15-23H2,1-3H3,(H,39,43)(H,45,46)(H2,47,48,49)/t28-,31+,35?,36?,40?/m1/s1.

What are the key properties of [1-hydroxy-1-[hydroxy(methyl)phosphoryl]-6-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-3-oxohexyl]phosphonic acid?

[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-6-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-3-oxohexyl]phosphonic acid has a molecular weight of 774.55 g/mol, XLogP of 3.63, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hydroxy-1-[hydroxy(methyl)phosphoryl]-6-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-3-oxohexyl]phosphonic acid is sourced from PubChem (CID 159347187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).