pent-4-enyl (2S)-5-amino-5-oxo-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]pentanoate

C31H40N4O6 — CID 46878871

About pent-4-enyl (2S)-5-amino-5-oxo-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]pentanoate

pent-4-enyl (2S)-5-amino-5-oxo-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]pentanoate (PubChem CID 46878871) has the molecular formula C31H40N4O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is pent-4-enyl (2S)-5-amino-5-oxo-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]pentanoate.

Molecular Properties

• Compound Name: pent-4-enyl (2S)-5-amino-5-oxo-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]pentanoate
• PubChem CID: 46878871
• Molecular Formula: C31H40N4O6
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.29
• IUPAC Name: pent-4-enyl (2S)-5-amino-5-oxo-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]pentanoate
• SMILES: C=CCCCOC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C31H40N4O6/c1-3-4-11-20-41-31(40)25(17-18-27(32)36)34-30(39)26(21-24-14-9-6-10-15-24)35-29(38)22(2)33-28(37)19-16-23-12-7-5-8-13-23/h3,5-10,12-15,22,25-26H,1,4,11,16-21H2,2H3,(H2,32,36)(H,33,37)(H,34,39)(H,35,38)/t22-,25-,26-/m0/s1
• InChIKey: MHUAFFBJCBBULA-HRNNMHKYSA-N
• XLogP: 2.11
• TPSA: 156.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	2.11
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pent-4-enyl (2S)-5-amino-5-oxo-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]pentanoate?

The IUPAC name of pent-4-enyl (2S)-5-amino-5-oxo-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]pentanoate (CID 46878871) is pent-4-enyl (2S)-5-amino-5-oxo-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]pentanoate.

What is the SMILES notation for pent-4-enyl (2S)-5-amino-5-oxo-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]pentanoate?

The canonical SMILES for pent-4-enyl (2S)-5-amino-5-oxo-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]pentanoate is C=CCCCOC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CCc1ccccc1.

What is the InChIKey of pent-4-enyl (2S)-5-amino-5-oxo-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]pentanoate?

The InChIKey is MHUAFFBJCBBULA-HRNNMHKYSA-N. The full InChI is InChI=1S/C31H40N4O6/c1-3-4-11-20-41-31(40)25(17-18-27(32)36)34-30(39)26(21-24-14-9-6-10-15-24)35-29(38)22(2)33-28(37)19-16-23-12-7-5-8-13-23/h3,5-10,12-15,22,25-26H,1,4,11,16-21H2,2H3,(H2,32,36)(H,33,37)(H,34,39)(H,35,38)/t22-,25-,26-/m0/s1.

What are the key properties of pent-4-enyl (2S)-5-amino-5-oxo-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]pentanoate?

pent-4-enyl (2S)-5-amino-5-oxo-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]pentanoate has a molecular weight of 564.68 g/mol, XLogP of 2.11, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pent-4-enyl (2S)-5-amino-5-oxo-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]pentanoate is sourced from PubChem (CID 46878871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).