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

C44H67BN4O7 — CID 158952853

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

[(2R,5S)-9-amino-5-[[(2S,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2-cyclopropyl-6-hydroxy-4-oxoheptanoyl]amino]-4-oxononan-2-yl]-methylborinic acid (PubChem CID 158952853) has the molecular formula C44H67BN4O7 and a molecular weight of 774.85 g/mol. Its IUPAC name is [(2R,5S)-9-amino-5-[[(2S,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2-cyclopropyl-6-hydroxy-4-oxoheptanoyl]amino]-4-oxononan-2-yl]-methylborinic acid.

Molecular Properties

• Compound Name: [(2R,5S)-9-amino-5-[[(2S,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2-cyclopropyl-6-hydroxy-4-oxoheptanoyl]amino]-4-oxononan-2-yl]-methylborinic acid
• PubChem CID: 158952853
• Molecular Formula: C44H67BN4O7
• Molecular Weight: 774.85 g/mol
• Exact Mass: 774.51
• IUPAC Name: [(2R,5S)-9-amino-5-[[(2S,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2-cyclopropyl-6-hydroxy-4-oxoheptanoyl]amino]-4-oxononan-2-yl]-methylborinic acid
• SMILES: CCCCc1ccc(-c2ccc(C(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@H](C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B(C)O)C3CC3)C(C)O)cc2)cc1
• InChI: InChI=1S/C44H67BN4O7/c1-5-6-11-31-14-16-32(17-15-31)33-18-22-35(23-19-33)39(51)27-36(12-7-9-24-46)43(54)49-42(30(3)50)41(53)28-37(34-20-21-34)44(55)48-38(13-8-10-25-47)40(52)26-29(2)45(4)56/h14-19,22-23,29-30,34,36-38,42,50,56H,5-13,20-21,24-28,46-47H2,1-4H3,(H,48,55)(H,49,54)/t29-,30?,36-,37+,38+,42+/m1/s1
• InChIKey: XTWSEWLVYDLZNY-VODMSYEKSA-N
• XLogP: 5.44
• TPSA: 201.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.85
LogP ≤ 5	5.44
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)-9-amino-5-[[(2S,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2-cyclopropyl-6-hydroxy-4-oxoheptanoyl]amino]-4-oxononan-2-yl]-methylborinic acid?

The IUPAC name of [(2R,5S)-9-amino-5-[[(2S,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2-cyclopropyl-6-hydroxy-4-oxoheptanoyl]amino]-4-oxononan-2-yl]-methylborinic acid (CID 158952853) is [(2R,5S)-9-amino-5-[[(2S,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2-cyclopropyl-6-hydroxy-4-oxoheptanoyl]amino]-4-oxononan-2-yl]-methylborinic acid.

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

The canonical SMILES for [(2R,5S)-9-amino-5-[[(2S,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2-cyclopropyl-6-hydroxy-4-oxoheptanoyl]amino]-4-oxononan-2-yl]-methylborinic acid is CCCCc1ccc(-c2ccc(C(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@H](C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B(C)O)C3CC3)C(C)O)cc2)cc1.

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

The InChIKey is XTWSEWLVYDLZNY-VODMSYEKSA-N. The full InChI is InChI=1S/C44H67BN4O7/c1-5-6-11-31-14-16-32(17-15-31)33-18-22-35(23-19-33)39(51)27-36(12-7-9-24-46)43(54)49-42(30(3)50)41(53)28-37(34-20-21-34)44(55)48-38(13-8-10-25-47)40(52)26-29(2)45(4)56/h14-19,22-23,29-30,34,36-38,42,50,56H,5-13,20-21,24-28,46-47H2,1-4H3,(H,48,55)(H,49,54)/t29-,30?,36-,37+,38+,42+/m1/s1.

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

[(2R,5S)-9-amino-5-[[(2S,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2-cyclopropyl-6-hydroxy-4-oxoheptanoyl]amino]-4-oxononan-2-yl]-methylborinic acid has a molecular weight of 774.85 g/mol, XLogP of 5.44, 28 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5S)-9-amino-5-[[(2S,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2-cyclopropyl-6-hydroxy-4-oxoheptanoyl]amino]-4-oxononan-2-yl]-methylborinic acid is sourced from PubChem (CID 158952853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).