[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-oxotridecanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid

C32H61BN4O8 — CID 158432019

About [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-oxotridecanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid

[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-oxotridecanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid (PubChem CID 158432019) has the molecular formula C32H61BN4O8 and a molecular weight of 640.67 g/mol. Its IUPAC name is [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-oxotridecanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid.

Molecular Properties

• Compound Name: [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-oxotridecanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid
• PubChem CID: 158432019
• Molecular Formula: C32H61BN4O8
• Molecular Weight: 640.67 g/mol
• Exact Mass: 640.46
• IUPAC Name: [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-oxotridecanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid
• SMILES: CCCCCCCCCC(=O)C[C@@H](CCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B(O)O)[C@@H](C)O
• InChI: InChI=1S/C32H61BN4O8/c1-5-6-7-8-9-10-11-14-26(39)21-25(16-18-35)32(43)37-30(24(4)38)29(41)19-22(2)31(42)36-27(15-12-13-17-34)28(40)20-23(3)33(44)45/h22-25,27,30,38,44-45H,5-21,34-35H2,1-4H3,(H,36,42)(H,37,43)/t22-,23-,24-,25-,27+,30+/m1/s1
• InChIKey: LZVJWSMLQQNVQZ-BGXTVQOYSA-N
• XLogP: 1.95
• TPSA: 222.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.67
LogP ≤ 5	1.95
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,6R)-5-[[(2R)-2-(2-aminoethyl)-4-oxotridecanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid?

The IUPAC name of [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-oxotridecanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid (CID 158432019) is [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-oxotridecanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid.

What is the SMILES notation for [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-oxotridecanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid?

The canonical SMILES for [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-oxotridecanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid is CCCCCCCCCC(=O)C[C@@H](CCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B(O)O)[C@@H](C)O.

What is the InChIKey of [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-oxotridecanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid?

The InChIKey is LZVJWSMLQQNVQZ-BGXTVQOYSA-N. The full InChI is InChI=1S/C32H61BN4O8/c1-5-6-7-8-9-10-11-14-26(39)21-25(16-18-35)32(43)37-30(24(4)38)29(41)19-22(2)31(42)36-27(15-12-13-17-34)28(40)20-23(3)33(44)45/h22-25,27,30,38,44-45H,5-21,34-35H2,1-4H3,(H,36,42)(H,37,43)/t22-,23-,24-,25-,27+,30+/m1/s1.

What are the key properties of [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-oxotridecanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid?

[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-oxotridecanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid has a molecular weight of 640.67 g/mol, XLogP of 1.95, 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,6R)-5-[[(2R)-2-(2-aminoethyl)-4-oxotridecanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid is sourced from PubChem (CID 158432019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).