[1-[(2R)-2-[[2-[2-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]propanoyl]pyrrolidin-2-yl]boronic acid

C19H38BN7O7 — CID 53239222

About [1-[(2R)-2-[[2-[2-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]propanoyl]pyrrolidin-2-yl]boronic acid

[1-[(2R)-2-[[2-[2-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]propanoyl]pyrrolidin-2-yl]boronic acid (PubChem CID 53239222) has the molecular formula C19H38BN7O7 and a molecular weight of 487.37 g/mol. Its IUPAC name is [1-[(2R)-2-[[2-[2-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]propanoyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

• Compound Name: [1-[(2R)-2-[[2-[2-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]propanoyl]pyrrolidin-2-yl]boronic acid
• PubChem CID: 53239222
• Molecular Formula: C19H38BN7O7
• Molecular Weight: 487.37 g/mol
• Exact Mass: 487.29
• IUPAC Name: [1-[(2R)-2-[[2-[2-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]propanoyl]pyrrolidin-2-yl]boronic acid
• SMILES: C[C@@H](NC(=O)COCCOCCNC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCCC1B(O)O
• InChI: InChI=1S/C19H38BN7O7/c1-13(18(30)27-8-3-5-15(27)20(31)32)26-16(28)12-34-11-10-33-9-7-24-17(29)14(21)4-2-6-25-19(22)23/h13-15,31-32H,2-12,21H2,1H3,(H,24,29)(H,26,28)(H4,22,23,25)/t13-,14+,15?/m1/s1
• InChIKey: XDESMXHYDITEMS-GNXJLENFSA-N
• XLogP: -3.98
• TPSA: 227.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.37
LogP ≤ 5	-3.98
H-Bond Donors ≤ 5	7
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(2R)-2-[[2-[2-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]propanoyl]pyrrolidin-2-yl]boronic acid?

The IUPAC name of [1-[(2R)-2-[[2-[2-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]propanoyl]pyrrolidin-2-yl]boronic acid (CID 53239222) is [1-[(2R)-2-[[2-[2-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]propanoyl]pyrrolidin-2-yl]boronic acid.

What is the SMILES notation for [1-[(2R)-2-[[2-[2-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]propanoyl]pyrrolidin-2-yl]boronic acid?

The canonical SMILES for [1-[(2R)-2-[[2-[2-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]propanoyl]pyrrolidin-2-yl]boronic acid is C[C@@H](NC(=O)COCCOCCNC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCCC1B(O)O.

What is the InChIKey of [1-[(2R)-2-[[2-[2-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]propanoyl]pyrrolidin-2-yl]boronic acid?

The InChIKey is XDESMXHYDITEMS-GNXJLENFSA-N. The full InChI is InChI=1S/C19H38BN7O7/c1-13(18(30)27-8-3-5-15(27)20(31)32)26-16(28)12-34-11-10-33-9-7-24-17(29)14(21)4-2-6-25-19(22)23/h13-15,31-32H,2-12,21H2,1H3,(H,24,29)(H,26,28)(H4,22,23,25)/t13-,14+,15?/m1/s1.

What are the key properties of [1-[(2R)-2-[[2-[2-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]propanoyl]pyrrolidin-2-yl]boronic acid?

[1-[(2R)-2-[[2-[2-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]propanoyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 487.37 g/mol, XLogP of -3.98, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R)-2-[[2-[2-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethoxy]ethoxy]acetyl]amino]propanoyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 53239222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).