[(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-6-(1H-imidazol-5-yl)-2-methyl-4-oxohexanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid

C42H59BN6O7 — CID 159404637

About [(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-6-(1H-imidazol-5-yl)-2-methyl-4-oxohexanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid

[(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-6-(1H-imidazol-5-yl)-2-methyl-4-oxohexanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid (PubChem CID 159404637) has the molecular formula C42H59BN6O7 and a molecular weight of 770.78 g/mol. Its IUPAC name is [(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-6-(1H-imidazol-5-yl)-2-methyl-4-oxohexanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid.

Molecular Properties

• Compound Name: [(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-6-(1H-imidazol-5-yl)-2-methyl-4-oxohexanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid
• PubChem CID: 159404637
• Molecular Formula: C42H59BN6O7
• Molecular Weight: 770.78 g/mol
• Exact Mass: 770.45
• IUPAC Name: [(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-6-(1H-imidazol-5-yl)-2-methyl-4-oxohexanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid
• SMILES: CCCCc1ccc(-c2ccc(C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](C)B(C)O)cc2)cc1
• InChI: InChI=1S/C42H59BN6O7/c1-5-6-9-29-11-13-30(14-12-29)31-15-17-32(18-16-31)37(50)22-33(10-7-8-19-44)42(55)49-35(23-34-25-46-26-47-34)38(51)20-27(2)41(54)48-36(24-40(45)53)39(52)21-28(3)43(4)56/h11-18,25-28,33,35-36,56H,5-10,19-24,44H2,1-4H3,(H2,45,53)(H,46,47)(H,48,54)(H,49,55)/t27-,28-,33-,35+,36+/m1/s1
• InChIKey: RABGHKAZUCLTPW-MLLIGCENSA-N
• XLogP: 4.38
• TPSA: 227.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.78
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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)-7-amino-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-6-(1H-imidazol-5-yl)-2-methyl-4-oxohexanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid?

The IUPAC name of [(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-6-(1H-imidazol-5-yl)-2-methyl-4-oxohexanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid (CID 159404637) is [(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-6-(1H-imidazol-5-yl)-2-methyl-4-oxohexanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid.

What is the SMILES notation for [(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-6-(1H-imidazol-5-yl)-2-methyl-4-oxohexanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid?

The canonical SMILES for [(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-6-(1H-imidazol-5-yl)-2-methyl-4-oxohexanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid is CCCCc1ccc(-c2ccc(C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](C)B(C)O)cc2)cc1.

What is the InChIKey of [(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-6-(1H-imidazol-5-yl)-2-methyl-4-oxohexanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid?

The InChIKey is RABGHKAZUCLTPW-MLLIGCENSA-N. The full InChI is InChI=1S/C42H59BN6O7/c1-5-6-9-29-11-13-30(14-12-29)31-15-17-32(18-16-31)37(50)22-33(10-7-8-19-44)42(55)49-35(23-34-25-46-26-47-34)38(51)20-27(2)41(54)48-36(24-40(45)53)39(52)21-28(3)43(4)56/h11-18,25-28,33,35-36,56H,5-10,19-24,44H2,1-4H3,(H2,45,53)(H,46,47)(H,48,54)(H,49,55)/t27-,28-,33-,35+,36+/m1/s1.

What are the key properties of [(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-6-(1H-imidazol-5-yl)-2-methyl-4-oxohexanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid?

[(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-6-(1H-imidazol-5-yl)-2-methyl-4-oxohexanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid has a molecular weight of 770.78 g/mol, XLogP of 4.38, 26 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-6-(1H-imidazol-5-yl)-2-methyl-4-oxohexanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid is sourced from PubChem (CID 159404637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).