[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-bis[(2-acetyloxyacetyl)amino]pentanoyl]amino]propanoate

C34H44N4O10 — CID 118235292

About [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-bis[(2-acetyloxyacetyl)amino]pentanoyl]amino]propanoate

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-bis[(2-acetyloxyacetyl)amino]pentanoyl]amino]propanoate (PubChem CID 118235292) has the molecular formula C34H44N4O10 and a molecular weight of 668.74 g/mol. Its IUPAC name is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-bis[(2-acetyloxyacetyl)amino]pentanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-bis[(2-acetyloxyacetyl)amino]pentanoyl]amino]propanoate
• PubChem CID: 118235292
• Molecular Formula: C34H44N4O10
• Molecular Weight: 668.74 g/mol
• Exact Mass: 668.31
• IUPAC Name: [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-bis[(2-acetyloxyacetyl)amino]pentanoyl]amino]propanoate
• SMILES: CC(=O)OCC(=O)NCCC[C@H](NC(=O)COC(C)=O)C(=O)NCCC(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1
• InChI: InChI=1S/C34H44N4O10/c1-24(39)46-22-31(42)35-19-8-13-29(37-32(43)23-47-25(2)40)34(45)36-20-18-33(44)48-38-30(41)21-28-16-14-27(15-17-28)12-7-6-11-26-9-4-3-5-10-26/h3-5,9-10,14-17,29H,6-8,11-13,18-23H2,1-2H3,(H,35,42)(H,36,45)(H,37,43)(H,38,41)/t29-/m0/s1
• InChIKey: KDLZEGUYIIZBHF-LJAQVGFWSA-N
• XLogP: 1.38
• TPSA: 195.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.74
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-bis[(2-acetyloxyacetyl)amino]pentanoyl]amino]propanoate?

The IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-bis[(2-acetyloxyacetyl)amino]pentanoyl]amino]propanoate (CID 118235292) is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-bis[(2-acetyloxyacetyl)amino]pentanoyl]amino]propanoate.

What is the SMILES notation for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-bis[(2-acetyloxyacetyl)amino]pentanoyl]amino]propanoate?

The canonical SMILES for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-bis[(2-acetyloxyacetyl)amino]pentanoyl]amino]propanoate is CC(=O)OCC(=O)NCCC[C@H](NC(=O)COC(C)=O)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-bis[(2-acetyloxyacetyl)amino]pentanoyl]amino]propanoate?

The InChIKey is KDLZEGUYIIZBHF-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H44N4O10/c1-24(39)46-22-31(42)35-19-8-13-29(37-32(43)23-47-25(2)40)34(45)36-20-18-33(44)48-38-30(41)21-28-16-14-27(15-17-28)12-7-6-11-26-9-4-3-5-10-26/h3-5,9-10,14-17,29H,6-8,11-13,18-23H2,1-2H3,(H,35,42)(H,36,45)(H,37,43)(H,38,41)/t29-/m0/s1.

What are the key properties of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-bis[(2-acetyloxyacetyl)amino]pentanoyl]amino]propanoate?

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-bis[(2-acetyloxyacetyl)amino]pentanoyl]amino]propanoate has a molecular weight of 668.74 g/mol, XLogP of 1.38, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-bis[(2-acetyloxyacetyl)amino]pentanoyl]amino]propanoate is sourced from PubChem (CID 118235292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).