[1-[[5-[(1-acetyloxy-2-phenylethyl)amino]-5-oxopentanoyl]amino]-2-phenylethyl] acetate

C25H30N2O6 — CID 2725782

IUPAC[1-[[5-[(1-acetyloxy-2-phenylethyl)amino]-5-oxopentanoyl]amino]-2-phenylethyl] acetate
SMILESCC(=O)OC(Cc1ccccc1)NC(=O)CCCC(=O)NC(Cc1ccccc1)OC(C)=O
InChIInChI=1S/C25H30N2O6/c1-18(28)32-24(16-20-10-5-3-6-11-20)26-22(30)14-9-15-23(31)27-25(33-19(2)29)17-21-12-7-4-8-13-21/h3-8,10-13,24-25H,9,14-17H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyWYIPZUKUMNIFMP-UHFFFAOYSA-N
MW454.52 g/mol
LogP2.65
Rot. Bonds12

About [1-[[5-[(1-acetyloxy-2-phenylethyl)amino]-5-oxopentanoyl]amino]-2-phenylethyl] acetate

[1-[[5-[(1-acetyloxy-2-phenylethyl)amino]-5-oxopentanoyl]amino]-2-phenylethyl] acetate (PubChem CID 2725782) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is [1-[[5-[(1-acetyloxy-2-phenylethyl)amino]-5-oxopentanoyl]amino]-2-phenylethyl] acetate.

Molecular Properties

Compound Name[1-[[5-[(1-acetyloxy-2-phenylethyl)amino]-5-oxopentanoyl]amino]-2-phenylethyl] acetate
PubChem CID2725782
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name[1-[[5-[(1-acetyloxy-2-phenylethyl)amino]-5-oxopentanoyl]amino]-2-phenylethyl] acetate
SMILESCC(=O)OC(Cc1ccccc1)NC(=O)CCCC(=O)NC(Cc1ccccc1)OC(C)=O
InChIInChI=1S/C25H30N2O6/c1-18(28)32-24(16-20-10-5-3-6-11-20)26-22(30)14-9-15-23(31)27-25(33-19(2)29)17-21-12-7-4-8-13-21/h3-8,10-13,24-25H,9,14-17H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyWYIPZUKUMNIFMP-UHFFFAOYSA-N
XLogP2.65
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-oxo-5-(1-phenylpropan-2-ylamino)pentanoic acid
CID 54852739
1-(3-phenylpropanoylamino)ethyl acetate
CID 174586690
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
methyl (2R)-2-(4-hydroxybutanoylamino)-3-phenylpropanoate
CID 170714633
[(1R)-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-2-phenylethyl] acetate
CID 11813153
ethane;(3-oxo-1-phenylbutan-2-yl) acetate
CID 143592709
methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate
CID 79198729
N-[(2S)-1-phenylpropan-2-yl]heptanamide
CID 102304960
4-amino-N-(1-phenylpropan-2-yl)butanamide;hydrochloride
CID 138397977
N-(1,2-diphenylethyl)pentanamide
CID 134014505

Frequently Asked Questions

What is the IUPAC name of [1-[[5-[(1-acetyloxy-2-phenylethyl)amino]-5-oxopentanoyl]amino]-2-phenylethyl] acetate?
The IUPAC name of [1-[[5-[(1-acetyloxy-2-phenylethyl)amino]-5-oxopentanoyl]amino]-2-phenylethyl] acetate (CID 2725782) is [1-[[5-[(1-acetyloxy-2-phenylethyl)amino]-5-oxopentanoyl]amino]-2-phenylethyl] acetate.
What is the SMILES notation for [1-[[5-[(1-acetyloxy-2-phenylethyl)amino]-5-oxopentanoyl]amino]-2-phenylethyl] acetate?
The canonical SMILES for [1-[[5-[(1-acetyloxy-2-phenylethyl)amino]-5-oxopentanoyl]amino]-2-phenylethyl] acetate is CC(=O)OC(Cc1ccccc1)NC(=O)CCCC(=O)NC(Cc1ccccc1)OC(C)=O.
What is the InChIKey of [1-[[5-[(1-acetyloxy-2-phenylethyl)amino]-5-oxopentanoyl]amino]-2-phenylethyl] acetate?
The InChIKey is WYIPZUKUMNIFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-18(28)32-24(16-20-10-5-3-6-11-20)26-22(30)14-9-15-23(31)27-25(33-19(2)29)17-21-12-7-4-8-13-21/h3-8,10-13,24-25H,9,14-17H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of [1-[[5-[(1-acetyloxy-2-phenylethyl)amino]-5-oxopentanoyl]amino]-2-phenylethyl] acetate?
[1-[[5-[(1-acetyloxy-2-phenylethyl)amino]-5-oxopentanoyl]amino]-2-phenylethyl] acetate has a molecular weight of 454.52 g/mol, XLogP of 2.65, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-[(1-acetyloxy-2-phenylethyl)amino]-5-oxopentanoyl]amino]-2-phenylethyl] acetate is sourced from PubChem (CID 2725782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).