[4-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]acetyl]amino]phenyl]methyl acetate;ethane

C26H36N4O7 — CID 178109922

IUPAC[4-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]acetyl]amino]phenyl]methyl acetate;ethane
SMILESCC.CC(=O)OCc1ccc(NC(=O)CNC(=O)C(C)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C24H30N4O7.C2H6/c1-16(26-20(30)6-4-3-5-13-28-22(32)11-12-23(28)33)24(34)25-14-21(31)27-19-9-7-18(8-10-19)15-35-17(2)29;1-2/h7-12,16H,3-6,13-15H2,1-2H3,(H,25,34)(H,26,30)(H,27,31);1-2H3
InChIKeyCCHSHTXDXQKYOO-UHFFFAOYSA-N
MW516.60 g/mol
LogP1.82
Rot. Bonds13

About [4-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]acetyl]amino]phenyl]methyl acetate;ethane

[4-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]acetyl]amino]phenyl]methyl acetate;ethane (PubChem CID 178109922) has the molecular formula C26H36N4O7 and a molecular weight of 516.60 g/mol. Its IUPAC name is [4-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]acetyl]amino]phenyl]methyl acetate;ethane.

Molecular Properties

Compound Name[4-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]acetyl]amino]phenyl]methyl acetate;ethane
PubChem CID178109922
Molecular FormulaC26H36N4O7
Molecular Weight516.60 g/mol
Exact Mass516.26
IUPAC Name[4-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]acetyl]amino]phenyl]methyl acetate;ethane
SMILESCC.CC(=O)OCc1ccc(NC(=O)CNC(=O)C(C)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C24H30N4O7.C2H6/c1-16(26-20(30)6-4-3-5-13-28-22(32)11-12-23(28)33)24(34)25-14-21(31)27-19-9-7-18(8-10-19)15-35-17(2)29;1-2/h7-12,16H,3-6,13-15H2,1-2H3,(H,25,34)(H,26,30)(H,27,31);1-2H3
InChIKeyCCHSHTXDXQKYOO-UHFFFAOYSA-N
XLogP1.82
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-[[2-[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane
CID 177358892
4-[[2-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid;ethane
CID 170738788
[4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(4-ethylphenyl)carbamate
CID 144752527
6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;[4-[(2-formamidoacetyl)amino]phenyl]methyl acetate;propylurea
CID 144713686
[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]methyl acetate
CID 170745460
ethane;[4-[[2-[[3-hydroxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]acetyl]amino]phenyl]methyl acetate;2-methylpropane
CID 145381703
ethane;[4-[[2-[[3-hydroxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]acetyl]amino]phenyl]methyl acetate;2-methylpropane
CID 145381753
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea
CID 163250586
[4-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate
CID 171833843
[4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]acetyl]amino]phenyl]methyl carbamate
CID 163652120
[4-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 2,2-dimethylpropanoate;molecular hydrogen
CID 162430901
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide
CID 167299308

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]acetyl]amino]phenyl]methyl acetate;ethane?
The IUPAC name of [4-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]acetyl]amino]phenyl]methyl acetate;ethane (CID 178109922) is [4-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]acetyl]amino]phenyl]methyl acetate;ethane.
What is the SMILES notation for [4-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]acetyl]amino]phenyl]methyl acetate;ethane?
The canonical SMILES for [4-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]acetyl]amino]phenyl]methyl acetate;ethane is CC.CC(=O)OCc1ccc(NC(=O)CNC(=O)C(C)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1.
What is the InChIKey of [4-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]acetyl]amino]phenyl]methyl acetate;ethane?
The InChIKey is CCHSHTXDXQKYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O7.C2H6/c1-16(26-20(30)6-4-3-5-13-28-22(32)11-12-23(28)33)24(34)25-14-21(31)27-19-9-7-18(8-10-19)15-35-17(2)29;1-2/h7-12,16H,3-6,13-15H2,1-2H3,(H,25,34)(H,26,30)(H,27,31);1-2H3.
What are the key properties of [4-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]acetyl]amino]phenyl]methyl acetate;ethane?
[4-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]acetyl]amino]phenyl]methyl acetate;ethane has a molecular weight of 516.60 g/mol, XLogP of 1.82, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]acetyl]amino]phenyl]methyl acetate;ethane is sourced from PubChem (CID 178109922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).