[(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid

C47H74BN5O8 — CID 160539751

About [(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid

[(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid (PubChem CID 160539751) has the molecular formula C47H74BN5O8 and a molecular weight of 847.95 g/mol. Its IUPAC name is [(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid.

Molecular Properties

• Compound Name: [(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid
• PubChem CID: 160539751
• Molecular Formula: C47H74BN5O8
• Molecular Weight: 847.95 g/mol
• Exact Mass: 847.56
• IUPAC Name: [(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid
• SMILES: CCCCc1ccc(-c2ccc(C(=O)CCCC(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B(O)O)cc2)cc1
• InChI: InChI=1S/C47H74BN5O8/c1-4-5-13-35-19-21-36(22-20-35)37-23-25-38(26-24-37)43(55)18-12-15-40(54)32-39(14-6-9-27-49)47(59)53-41(16-7-10-28-50)44(56)30-33(2)46(58)52-42(17-8-11-29-51)45(57)31-34(3)48(60)61/h19-26,33-34,39,41-42,60-61H,4-18,27-32,49-51H2,1-3H3,(H,52,58)(H,53,59)/t33-,34-,39-,41+,42+/m1/s1
• InChIKey: IASACBLEHNAVTN-UBIYCHAHSA-N
• XLogP: 5.40
• TPSA: 245.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	847.95
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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)-9-amino-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid?

The IUPAC name of [(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid (CID 160539751) is [(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid.

What is the SMILES notation for [(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid?

The canonical SMILES for [(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid is CCCCc1ccc(-c2ccc(C(=O)CCCC(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B(O)O)cc2)cc1.

What is the InChIKey of [(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid?

The InChIKey is IASACBLEHNAVTN-UBIYCHAHSA-N. The full InChI is InChI=1S/C47H74BN5O8/c1-4-5-13-35-19-21-36(22-20-35)37-23-25-38(26-24-37)43(55)18-12-15-40(54)32-39(14-6-9-27-49)47(59)53-41(16-7-10-28-50)44(56)30-33(2)46(58)52-42(17-8-11-29-51)45(57)31-34(3)48(60)61/h19-26,33-34,39,41-42,60-61H,4-18,27-32,49-51H2,1-3H3,(H,52,58)(H,53,59)/t33-,34-,39-,41+,42+/m1/s1.

What are the key properties of [(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid?

[(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid has a molecular weight of 847.95 g/mol, XLogP of 5.40, 34 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid is sourced from PubChem (CID 160539751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).