[4-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl acetate;ethane

C26H38N4O7 — CID 176999444

IUPAC[4-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl acetate;ethane
SMILESCC.CC(=O)OCc1ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCN2C(=O)CCC2=O)C(C)C)cc1
InChIInChI=1S/C24H32N4O7.C2H6/c1-14(2)22(27-19(30)11-12-28-20(31)9-10-21(28)32)24(34)25-15(3)23(33)26-18-7-5-17(6-8-18)13-35-16(4)29;1-2/h5-8,14-15,22H,9-13H2,1-4H3,(H,25,34)(H,26,33)(H,27,30);1-2H3
InChIKeyMRMHPELTVLNQHK-UHFFFAOYSA-N
MW518.61 g/mol
LogP1.90
Rot. Bonds11

About [4-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl acetate;ethane

[4-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl acetate;ethane (PubChem CID 176999444) has the molecular formula C26H38N4O7 and a molecular weight of 518.61 g/mol. Its IUPAC name is [4-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl acetate;ethane.

Molecular Properties

Compound Name[4-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl acetate;ethane
PubChem CID176999444
Molecular FormulaC26H38N4O7
Molecular Weight518.61 g/mol
Exact Mass518.27
IUPAC Name[4-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl acetate;ethane
SMILESCC.CC(=O)OCc1ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCN2C(=O)CCC2=O)C(C)C)cc1
InChIInChI=1S/C24H32N4O7.C2H6/c1-14(2)22(27-19(30)11-12-28-20(31)9-10-21(28)32)24(34)25-15(3)23(33)26-18-7-5-17(6-8-18)13-35-16(4)29;1-2/h5-8,14-15,22H,9-13H2,1-4H3,(H,25,34)(H,26,33)(H,27,30);1-2H3
InChIKeyMRMHPELTVLNQHK-UHFFFAOYSA-N
XLogP1.90
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(2R)-2-[[2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 164924620
[4-[[(2S)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 126513673
(2S)-N-[(2S)-1-[4-(aminomethyl)anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide
CID 162518866
ethane;N-[1-(4-ethylanilino)-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide
CID 176998929
[4-[[(2R)-2-[[(2S)-2-[2-[2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 167268943
(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methyl-N-[(2S)-1-oxo-1-(4-propylanilino)propan-2-yl]butanamide
CID 170261779
[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 154959057
[4-[[2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methylcarbamate
CID 145415979
[4-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 2,2-dimethylpropanoate;molecular hydrogen
CID 162430901
N-[1-[[1-[4-(3,3-dimethylbut-1-en-2-yloxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 156868975
[4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl propanoate
CID 155582339
[4-[2-[(2-aminoacetyl)amino]propanoylamino]phenyl]methyl acetate
CID 178169223

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl acetate;ethane?
The IUPAC name of [4-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl acetate;ethane (CID 176999444) is [4-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl acetate;ethane.
What is the SMILES notation for [4-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl acetate;ethane?
The canonical SMILES for [4-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl acetate;ethane is CC.CC(=O)OCc1ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCN2C(=O)CCC2=O)C(C)C)cc1.
What is the InChIKey of [4-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl acetate;ethane?
The InChIKey is MRMHPELTVLNQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O7.C2H6/c1-14(2)22(27-19(30)11-12-28-20(31)9-10-21(28)32)24(34)25-15(3)23(33)26-18-7-5-17(6-8-18)13-35-16(4)29;1-2/h5-8,14-15,22H,9-13H2,1-4H3,(H,25,34)(H,26,33)(H,27,30);1-2H3.
What are the key properties of [4-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl acetate;ethane?
[4-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl acetate;ethane has a molecular weight of 518.61 g/mol, XLogP of 1.90, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl acetate;ethane is sourced from PubChem (CID 176999444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).