[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-6-(dimethylamino)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid

C43H67BN4O8 — CID 159040663

About [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-6-(dimethylamino)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid

[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-6-(dimethylamino)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid (PubChem CID 159040663) has the molecular formula C43H67BN4O8 and a molecular weight of 778.84 g/mol. Its IUPAC name is [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-6-(dimethylamino)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid.

Molecular Properties

• Compound Name: [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-6-(dimethylamino)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid
• PubChem CID: 159040663
• Molecular Formula: C43H67BN4O8
• Molecular Weight: 778.84 g/mol
• Exact Mass: 778.51
• IUPAC Name: [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-6-(dimethylamino)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid
• SMILES: CCCCc1ccc(-c2ccc(C(=O)C[C@@H](CCCCN(C)C)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B(O)O)[C@@H](C)O)cc2)cc1
• InChI: InChI=1S/C43H67BN4O8/c1-7-8-13-32-16-18-33(19-17-32)34-20-22-35(23-21-34)38(50)28-36(14-10-12-25-48(5)6)43(54)47-41(31(4)49)40(52)26-29(2)42(53)46-37(15-9-11-24-45)39(51)27-30(3)44(55)56/h16-23,29-31,36-37,41,49,55-56H,7-15,24-28,45H2,1-6H3,(H,46,53)(H,47,54)/t29-,30-,31-,36-,37+,41+/m1/s1
• InChIKey: AMKKPIDNRXQIFS-QULUHDAYSA-N
• XLogP: 4.51
• TPSA: 199.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.84
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-6-(dimethylamino)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid?

The IUPAC name of [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-6-(dimethylamino)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid (CID 159040663) is [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-6-(dimethylamino)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid.

What is the SMILES notation for [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-6-(dimethylamino)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid?

The canonical SMILES for [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-6-(dimethylamino)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid is CCCCc1ccc(-c2ccc(C(=O)C[C@@H](CCCCN(C)C)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B(O)O)[C@@H](C)O)cc2)cc1.

What is the InChIKey of [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-6-(dimethylamino)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid?

The InChIKey is AMKKPIDNRXQIFS-QULUHDAYSA-N. The full InChI is InChI=1S/C43H67BN4O8/c1-7-8-13-32-16-18-33(19-17-32)34-20-22-35(23-21-34)38(50)28-36(14-10-12-25-48(5)6)43(54)47-41(31(4)49)40(52)26-29(2)42(53)46-37(15-9-11-24-45)39(51)27-30(3)44(55)56/h16-23,29-31,36-37,41,49,55-56H,7-15,24-28,45H2,1-6H3,(H,46,53)(H,47,54)/t29-,30-,31-,36-,37+,41+/m1/s1.

What are the key properties of [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-6-(dimethylamino)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid?

[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-6-(dimethylamino)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid has a molecular weight of 778.84 g/mol, XLogP of 4.51, 28 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-6-(dimethylamino)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid is sourced from PubChem (CID 159040663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).