[(1R)-3-methyl-1-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-2-(3-octoxypropanoylamino)pentanoyl]amino]butyl]boronic acid

C23H48BN5O5 — CID 90088258

About [(1R)-3-methyl-1-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-2-(3-octoxypropanoylamino)pentanoyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-2-(3-octoxypropanoylamino)pentanoyl]amino]butyl]boronic acid (PubChem CID 90088258) has the molecular formula C23H48BN5O5 and a molecular weight of 485.48 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-2-(3-octoxypropanoylamino)pentanoyl]amino]butyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-3-methyl-1-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-2-(3-octoxypropanoylamino)pentanoyl]amino]butyl]boronic acid
• PubChem CID: 90088258
• Molecular Formula: C23H48BN5O5
• Molecular Weight: 485.48 g/mol
• Exact Mass: 485.37
• IUPAC Name: [(1R)-3-methyl-1-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-2-(3-octoxypropanoylamino)pentanoyl]amino]butyl]boronic acid
• SMILES: CCCCCCCCOCCC(=O)N[C@@H](CCCN/C(N)=N/C)C(=O)N[C@@H](CC(C)C)B(O)O
• InChI: InChI=1S/C23H48BN5O5/c1-5-6-7-8-9-10-15-34-16-13-21(30)28-19(12-11-14-27-23(25)26-4)22(31)29-20(24(32)33)17-18(2)3/h18-20,32-33H,5-17H2,1-4H3,(H,28,30)(H,29,31)(H3,25,26,27)/t19-,20-/m0/s1
• InChIKey: WWMBCMPBVZZEOJ-PMACEKPBSA-N
• XLogP: 1.10
• TPSA: 158.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.48
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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)-3-methyl-1-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-2-(3-octoxypropanoylamino)pentanoyl]amino]butyl]boronic acid?

The IUPAC name of [(1R)-3-methyl-1-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-2-(3-octoxypropanoylamino)pentanoyl]amino]butyl]boronic acid (CID 90088258) is [(1R)-3-methyl-1-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-2-(3-octoxypropanoylamino)pentanoyl]amino]butyl]boronic acid.

What is the SMILES notation for [(1R)-3-methyl-1-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-2-(3-octoxypropanoylamino)pentanoyl]amino]butyl]boronic acid?

The canonical SMILES for [(1R)-3-methyl-1-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-2-(3-octoxypropanoylamino)pentanoyl]amino]butyl]boronic acid is CCCCCCCCOCCC(=O)N[C@@H](CCCN/C(N)=N/C)C(=O)N[C@@H](CC(C)C)B(O)O.

What is the InChIKey of [(1R)-3-methyl-1-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-2-(3-octoxypropanoylamino)pentanoyl]amino]butyl]boronic acid?

The InChIKey is WWMBCMPBVZZEOJ-PMACEKPBSA-N. The full InChI is InChI=1S/C23H48BN5O5/c1-5-6-7-8-9-10-15-34-16-13-21(30)28-19(12-11-14-27-23(25)26-4)22(31)29-20(24(32)33)17-18(2)3/h18-20,32-33H,5-17H2,1-4H3,(H,28,30)(H,29,31)(H3,25,26,27)/t19-,20-/m0/s1.

What are the key properties of [(1R)-3-methyl-1-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-2-(3-octoxypropanoylamino)pentanoyl]amino]butyl]boronic acid?

[(1R)-3-methyl-1-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-2-(3-octoxypropanoylamino)pentanoyl]amino]butyl]boronic acid has a molecular weight of 485.48 g/mol, XLogP of 1.10, 20 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-methyl-1-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-2-(3-octoxypropanoylamino)pentanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 90088258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).