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

C41H64BN5O7 — CID 161331191

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

[(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid (PubChem CID 161331191) has the molecular formula C41H64BN5O7 and a molecular weight of 749.80 g/mol. Its IUPAC name is [(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]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-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid
• PubChem CID: 161331191
• Molecular Formula: C41H64BN5O7
• Molecular Weight: 749.80 g/mol
• Exact Mass: 749.49
• IUPAC Name: [(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid
• SMILES: CCCCc1ccc(-c2ccc(C(=O)C[C@@H](CCN)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/C41H64BN5O7/c1-4-5-10-30-13-15-31(16-14-30)32-17-19-33(20-18-32)37(48)27-34(21-24-45)41(52)47-35(11-6-8-22-43)38(49)25-28(2)40(51)46-36(12-7-9-23-44)39(50)26-29(3)42(53)54/h13-20,28-29,34-36,53-54H,4-12,21-27,43-45H2,1-3H3,(H,46,51)(H,47,52)/t28-,29-,34-,35+,36+/m1/s1
• InChIKey: JSTNHNDQIKWNPY-ABBPPJIPSA-N
• XLogP: 3.88
• TPSA: 227.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.80
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	7
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)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]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-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid (CID 161331191) is [(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]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-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]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-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid is CCCCc1ccc(-c2ccc(C(=O)C[C@@H](CCN)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-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid?

The InChIKey is JSTNHNDQIKWNPY-ABBPPJIPSA-N. The full InChI is InChI=1S/C41H64BN5O7/c1-4-5-10-30-13-15-31(16-14-30)32-17-19-33(20-18-32)37(48)27-34(21-24-45)41(52)47-35(11-6-8-22-43)38(49)25-28(2)40(51)46-36(12-7-9-23-44)39(50)26-29(3)42(53)54/h13-20,28-29,34-36,53-54H,4-12,21-27,43-45H2,1-3H3,(H,46,51)(H,47,52)/t28-,29-,34-,35+,36+/m1/s1.

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

[(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid has a molecular weight of 749.80 g/mol, XLogP of 3.88, 28 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid is sourced from PubChem (CID 161331191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).