[(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4,7-dioxoheptan-2-yl]boronic acid

C42H61BN4O11 — CID 159255812

About [(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4,7-dioxoheptan-2-yl]boronic acid

[(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4,7-dioxoheptan-2-yl]boronic acid (PubChem CID 159255812) has the molecular formula C42H61BN4O11 and a molecular weight of 808.78 g/mol. Its IUPAC name is [(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4,7-dioxoheptan-2-yl]boronic acid.

Molecular Properties

• Compound Name: [(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4,7-dioxoheptan-2-yl]boronic acid
• PubChem CID: 159255812
• Molecular Formula: C42H61BN4O11
• Molecular Weight: 808.78 g/mol
• Exact Mass: 808.44
• IUPAC Name: [(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4,7-dioxoheptan-2-yl]boronic acid
• SMILES: CCCCc1ccc(-c2ccc(C(=O)C[C@H](CO)C(=O)N[C@H](C)CCCC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](C)B(O)O)C(C)O)cc2)cc1
• InChI: InChI=1S/C42H61BN4O11/c1-6-7-10-29-12-14-30(15-13-29)31-16-18-32(19-17-31)35(50)22-33(24-48)42(56)45-27(4)9-8-11-39(54)47-40(28(5)49)37(52)20-25(2)41(55)46-34(23-38(44)53)36(51)21-26(3)43(57)58/h12-19,25-28,33-34,40,48-49,57-58H,6-11,20-24H2,1-5H3,(H2,44,53)(H,45,56)(H,46,55)(H,47,54)/t25-,26-,27-,28?,33-,34+,40+/m1/s1
• InChIKey: KVWONFJJGLBQCF-LXVQVFONSA-N
• XLogP: 2.20
• TPSA: 262.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.78
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4,7-dioxoheptan-2-yl]boronic acid?

The IUPAC name of [(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4,7-dioxoheptan-2-yl]boronic acid (CID 159255812) is [(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4,7-dioxoheptan-2-yl]boronic acid.

What is the SMILES notation for [(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4,7-dioxoheptan-2-yl]boronic acid?

The canonical SMILES for [(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4,7-dioxoheptan-2-yl]boronic acid is CCCCc1ccc(-c2ccc(C(=O)C[C@H](CO)C(=O)N[C@H](C)CCCC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](C)B(O)O)C(C)O)cc2)cc1.

What is the InChIKey of [(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4,7-dioxoheptan-2-yl]boronic acid?

The InChIKey is KVWONFJJGLBQCF-LXVQVFONSA-N. The full InChI is InChI=1S/C42H61BN4O11/c1-6-7-10-29-12-14-30(15-13-29)31-16-18-32(19-17-31)35(50)22-33(24-48)42(56)45-27(4)9-8-11-39(54)47-40(28(5)49)37(52)20-25(2)41(55)46-34(23-38(44)53)36(51)21-26(3)43(57)58/h12-19,25-28,33-34,40,48-49,57-58H,6-11,20-24H2,1-5H3,(H2,44,53)(H,45,56)(H,46,55)(H,47,54)/t25-,26-,27-,28?,33-,34+,40+/m1/s1.

What are the key properties of [(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4,7-dioxoheptan-2-yl]boronic acid?

[(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4,7-dioxoheptan-2-yl]boronic acid has a molecular weight of 808.78 g/mol, XLogP of 2.20, 27 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4,7-dioxoheptan-2-yl]boronic acid is sourced from PubChem (CID 159255812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).