[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-diaminopentanoyl]amino]propanoate;dihydrochloride

C26H38Cl2N4O4 — CID 118235063

About [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-diaminopentanoyl]amino]propanoate;dihydrochloride

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-diaminopentanoyl]amino]propanoate;dihydrochloride (PubChem CID 118235063) has the molecular formula C26H38Cl2N4O4 and a molecular weight of 541.52 g/mol. Its IUPAC name is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-diaminopentanoyl]amino]propanoate;dihydrochloride.

Molecular Properties

• Compound Name: [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-diaminopentanoyl]amino]propanoate;dihydrochloride
• PubChem CID: 118235063
• Molecular Formula: C26H38Cl2N4O4
• Molecular Weight: 541.52 g/mol
• Exact Mass: 540.23
• IUPAC Name: [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-diaminopentanoyl]amino]propanoate;dihydrochloride
• SMILES: Cl.Cl.NCCC[C@H](N)C(=O)NCCC(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1
• InChI: InChI=1S/C26H36N4O4.2ClH/c27-17-6-11-23(28)26(33)29-18-16-25(32)34-30-24(31)19-22-14-12-21(13-15-22)10-5-4-9-20-7-2-1-3-8-20;;/h1-3,7-8,12-15,23H,4-6,9-11,16-19,27-28H2,(H,29,33)(H,30,31);2*1H/t23-;;/m0../s1
• InChIKey: AZWQJCSPTFEHKP-IFUPQEAVSA-N
• XLogP: 2.79
• TPSA: 136.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.52
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-diaminopentanoyl]amino]propanoate;dihydrochloride?

The IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-diaminopentanoyl]amino]propanoate;dihydrochloride (CID 118235063) is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-diaminopentanoyl]amino]propanoate;dihydrochloride.

What is the SMILES notation for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-diaminopentanoyl]amino]propanoate;dihydrochloride?

The canonical SMILES for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-diaminopentanoyl]amino]propanoate;dihydrochloride is Cl.Cl.NCCC[C@H](N)C(=O)NCCC(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1.

What is the InChIKey of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-diaminopentanoyl]amino]propanoate;dihydrochloride?

The InChIKey is AZWQJCSPTFEHKP-IFUPQEAVSA-N. The full InChI is InChI=1S/C26H36N4O4.2ClH/c27-17-6-11-23(28)26(33)29-18-16-25(32)34-30-24(31)19-22-14-12-21(13-15-22)10-5-4-9-20-7-2-1-3-8-20;;/h1-3,7-8,12-15,23H,4-6,9-11,16-19,27-28H2,(H,29,33)(H,30,31);2*1H/t23-;;/m0../s1.

What are the key properties of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-diaminopentanoyl]amino]propanoate;dihydrochloride?

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-diaminopentanoyl]amino]propanoate;dihydrochloride has a molecular weight of 541.52 g/mol, XLogP of 2.79, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-diaminopentanoyl]amino]propanoate;dihydrochloride is sourced from PubChem (CID 118235063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).