2-[2-(4-phenylbutanoylamino)acetyl]oxyethyl 2-(4-phenylbutanoylamino)propanoate

C27H34N2O6 — CID 146190363

IUPAC2-[2-(4-phenylbutanoylamino)acetyl]oxyethyl 2-(4-phenylbutanoylamino)propanoate
SMILESCC(NC(=O)CCCc1ccccc1)C(=O)OCCOC(=O)CNC(=O)CCCc1ccccc1
InChIInChI=1S/C27H34N2O6/c1-21(29-25(31)17-9-15-23-12-6-3-7-13-23)27(33)35-19-18-34-26(32)20-28-24(30)16-8-14-22-10-4-2-5-11-22/h2-7,10-13,21H,8-9,14-20H2,1H3,(H,28,30)(H,29,31)
InChIKeyHYYPUPACNYDYCA-UHFFFAOYSA-N
MW482.58 g/mol
LogP2.74
Rot. Bonds15

About 2-[2-(4-phenylbutanoylamino)acetyl]oxyethyl 2-(4-phenylbutanoylamino)propanoate

2-[2-(4-phenylbutanoylamino)acetyl]oxyethyl 2-(4-phenylbutanoylamino)propanoate (PubChem CID 146190363) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-[2-(4-phenylbutanoylamino)acetyl]oxyethyl 2-(4-phenylbutanoylamino)propanoate.

Molecular Properties

Compound Name2-[2-(4-phenylbutanoylamino)acetyl]oxyethyl 2-(4-phenylbutanoylamino)propanoate
PubChem CID146190363
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name2-[2-(4-phenylbutanoylamino)acetyl]oxyethyl 2-(4-phenylbutanoylamino)propanoate
SMILESCC(NC(=O)CCCc1ccccc1)C(=O)OCCOC(=O)CNC(=O)CCCc1ccccc1
InChIInChI=1S/C27H34N2O6/c1-21(29-25(31)17-9-15-23-12-6-3-7-13-23)27(33)35-19-18-34-26(32)20-28-24(30)16-8-14-22-10-4-2-5-11-22/h2-7,10-13,21H,8-9,14-20H2,1H3,(H,28,30)(H,29,31)
InChIKeyHYYPUPACNYDYCA-UHFFFAOYSA-N
XLogP2.74
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-phenylpropyl 5-oxo-5-[2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]propylamino]pentanoate
CID 4924255
methyl 2-(7-phenylheptanoylamino)acetate
CID 44563078
2-[(2S)-2-[4-(4-iodophenyl)butanoylamino]propanoyl]oxyacetic acid
CID 177221402
methyl 2-(3-phenylpropanoylamino)acetate
CID 3927875
N-(1-cyano-2-methylpropyl)-4-phenylbutanamide
CID 63930626
N-(3-hydroxy-2-methylpropyl)-4-phenylbutanamide
CID 65037096
N-(2-amino-2-oxoethyl)-N'-(4-phenylbutan-2-yl)butanediamide
CID 51362452
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-phenylethoxy)butanamide
CID 51094975
N-(2-methylpropyl)-5-phenylpentanamide
CID 110297876
2-oxo-3-(6-phenylhexanoylamino)propanoic acid
CID 59565788
4-phenyl-N-propan-2-ylbutanamide;N-propan-2-yltetradecanamide
CID 160985746
3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 4934229

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-phenylbutanoylamino)acetyl]oxyethyl 2-(4-phenylbutanoylamino)propanoate?
The IUPAC name of 2-[2-(4-phenylbutanoylamino)acetyl]oxyethyl 2-(4-phenylbutanoylamino)propanoate (CID 146190363) is 2-[2-(4-phenylbutanoylamino)acetyl]oxyethyl 2-(4-phenylbutanoylamino)propanoate.
What is the SMILES notation for 2-[2-(4-phenylbutanoylamino)acetyl]oxyethyl 2-(4-phenylbutanoylamino)propanoate?
The canonical SMILES for 2-[2-(4-phenylbutanoylamino)acetyl]oxyethyl 2-(4-phenylbutanoylamino)propanoate is CC(NC(=O)CCCc1ccccc1)C(=O)OCCOC(=O)CNC(=O)CCCc1ccccc1.
What is the InChIKey of 2-[2-(4-phenylbutanoylamino)acetyl]oxyethyl 2-(4-phenylbutanoylamino)propanoate?
The InChIKey is HYYPUPACNYDYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-21(29-25(31)17-9-15-23-12-6-3-7-13-23)27(33)35-19-18-34-26(32)20-28-24(30)16-8-14-22-10-4-2-5-11-22/h2-7,10-13,21H,8-9,14-20H2,1H3,(H,28,30)(H,29,31).
What are the key properties of 2-[2-(4-phenylbutanoylamino)acetyl]oxyethyl 2-(4-phenylbutanoylamino)propanoate?
2-[2-(4-phenylbutanoylamino)acetyl]oxyethyl 2-(4-phenylbutanoylamino)propanoate has a molecular weight of 482.58 g/mol, XLogP of 2.74, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-phenylbutanoylamino)acetyl]oxyethyl 2-(4-phenylbutanoylamino)propanoate is sourced from PubChem (CID 146190363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).