[(1R)-4-(diaminomethylideneamino)-1-[[2-[(1-phenylcyclopropyl)methyl-(3-phenylpropanoyl)amino]acetyl]amino]butyl]boronic acid;hydrochloride

C26H37BClN5O4 — CID 10324705

About [(1R)-4-(diaminomethylideneamino)-1-[[2-[(1-phenylcyclopropyl)methyl-(3-phenylpropanoyl)amino]acetyl]amino]butyl]boronic acid;hydrochloride

[(1R)-4-(diaminomethylideneamino)-1-[[2-[(1-phenylcyclopropyl)methyl-(3-phenylpropanoyl)amino]acetyl]amino]butyl]boronic acid;hydrochloride (PubChem CID 10324705) has the molecular formula C26H37BClN5O4 and a molecular weight of 529.88 g/mol. Its IUPAC name is [(1R)-4-(diaminomethylideneamino)-1-[[2-[(1-phenylcyclopropyl)methyl-(3-phenylpropanoyl)amino]acetyl]amino]butyl]boronic acid;hydrochloride.

Molecular Properties

• Compound Name: [(1R)-4-(diaminomethylideneamino)-1-[[2-[(1-phenylcyclopropyl)methyl-(3-phenylpropanoyl)amino]acetyl]amino]butyl]boronic acid;hydrochloride
• PubChem CID: 10324705
• Molecular Formula: C26H37BClN5O4
• Molecular Weight: 529.88 g/mol
• Exact Mass: 529.26
• IUPAC Name: [(1R)-4-(diaminomethylideneamino)-1-[[2-[(1-phenylcyclopropyl)methyl-(3-phenylpropanoyl)amino]acetyl]amino]butyl]boronic acid;hydrochloride
• SMILES: Cl.NC(N)=NCCC[C@H](NC(=O)CN(CC1(c2ccccc2)CC1)C(=O)CCc1ccccc1)B(O)O
• InChI: InChI=1S/C26H36BN5O4.ClH/c28-25(29)30-17-7-12-22(27(35)36)31-23(33)18-32(24(34)14-13-20-8-3-1-4-9-20)19-26(15-16-26)21-10-5-2-6-11-21;/h1-6,8-11,22,35-36H,7,12-19H2,(H,31,33)(H4,28,29,30);1H/t22-;/m0./s1
• InChIKey: LUKZTNOEGDWUJU-FTBISJDPSA-N
• XLogP: 1.15
• TPSA: 154.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.88
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-4-(diaminomethylideneamino)-1-[[2-[(1-phenylcyclopropyl)methyl-(3-phenylpropanoyl)amino]acetyl]amino]butyl]boronic acid;hydrochloride?

The IUPAC name of [(1R)-4-(diaminomethylideneamino)-1-[[2-[(1-phenylcyclopropyl)methyl-(3-phenylpropanoyl)amino]acetyl]amino]butyl]boronic acid;hydrochloride (CID 10324705) is [(1R)-4-(diaminomethylideneamino)-1-[[2-[(1-phenylcyclopropyl)methyl-(3-phenylpropanoyl)amino]acetyl]amino]butyl]boronic acid;hydrochloride.

What is the SMILES notation for [(1R)-4-(diaminomethylideneamino)-1-[[2-[(1-phenylcyclopropyl)methyl-(3-phenylpropanoyl)amino]acetyl]amino]butyl]boronic acid;hydrochloride?

The canonical SMILES for [(1R)-4-(diaminomethylideneamino)-1-[[2-[(1-phenylcyclopropyl)methyl-(3-phenylpropanoyl)amino]acetyl]amino]butyl]boronic acid;hydrochloride is Cl.NC(N)=NCCC[C@H](NC(=O)CN(CC1(c2ccccc2)CC1)C(=O)CCc1ccccc1)B(O)O.

What is the InChIKey of [(1R)-4-(diaminomethylideneamino)-1-[[2-[(1-phenylcyclopropyl)methyl-(3-phenylpropanoyl)amino]acetyl]amino]butyl]boronic acid;hydrochloride?

The InChIKey is LUKZTNOEGDWUJU-FTBISJDPSA-N. The full InChI is InChI=1S/C26H36BN5O4.ClH/c28-25(29)30-17-7-12-22(27(35)36)31-23(33)18-32(24(34)14-13-20-8-3-1-4-9-20)19-26(15-16-26)21-10-5-2-6-11-21;/h1-6,8-11,22,35-36H,7,12-19H2,(H,31,33)(H4,28,29,30);1H/t22-;/m0./s1.

What are the key properties of [(1R)-4-(diaminomethylideneamino)-1-[[2-[(1-phenylcyclopropyl)methyl-(3-phenylpropanoyl)amino]acetyl]amino]butyl]boronic acid;hydrochloride?

[(1R)-4-(diaminomethylideneamino)-1-[[2-[(1-phenylcyclopropyl)methyl-(3-phenylpropanoyl)amino]acetyl]amino]butyl]boronic acid;hydrochloride has a molecular weight of 529.88 g/mol, XLogP of 1.15, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-4-(diaminomethylideneamino)-1-[[2-[(1-phenylcyclopropyl)methyl-(3-phenylpropanoyl)amino]acetyl]amino]butyl]boronic acid;hydrochloride is sourced from PubChem (CID 10324705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).