[2-(benzylamino)-2-oxoethyl] 4-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-4-oxobutanoate

C24H33N5O6 — CID 3917438

IUPAC[2-(benzylamino)-2-oxoethyl] 4-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-4-oxobutanoate
SMILESCCCCN(C(=O)CCC(=O)OCC(=O)NCc1ccccc1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C24H33N5O6/c1-3-5-14-28(21-22(25)29(13-4-2)24(34)27-23(21)33)19(31)11-12-20(32)35-16-18(30)26-15-17-9-7-6-8-10-17/h6-10H,3-5,11-16,25H2,1-2H3,(H,26,30)(H,27,33,34)
InChIKeyAJVKCBXMKXJISZ-UHFFFAOYSA-N
MW487.56 g/mol
LogP1.30
Rot. Bonds13

About [2-(benzylamino)-2-oxoethyl] 4-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-4-oxobutanoate

[2-(benzylamino)-2-oxoethyl] 4-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-4-oxobutanoate (PubChem CID 3917438) has the molecular formula C24H33N5O6 and a molecular weight of 487.56 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 4-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-4-oxobutanoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 4-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-4-oxobutanoate
PubChem CID3917438
Molecular FormulaC24H33N5O6
Molecular Weight487.56 g/mol
Exact Mass487.24
IUPAC Name[2-(benzylamino)-2-oxoethyl] 4-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-4-oxobutanoate
SMILESCCCCN(C(=O)CCC(=O)OCC(=O)NCc1ccccc1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C24H33N5O6/c1-3-5-14-28(21-22(25)29(13-4-2)24(34)27-23(21)33)19(31)11-12-20(32)35-16-18(30)26-15-17-9-7-6-8-10-17/h6-10H,3-5,11-16,25H2,1-2H3,(H,26,30)(H,27,33,34)
InChIKeyAJVKCBXMKXJISZ-UHFFFAOYSA-N
XLogP1.30
TPSA156.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [2-(benzylamino)-2-oxoethyl] 4-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-4-oxobutanoate with MolForge

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Related Compounds

6-Amino-5-benzylamino-1-(2-methoxy-ethyl)-1H-pyrimidine-2,4-dione
CID 2429003
2-(4-amino-3-butyl-5-morpholin-4-yl-2,6-dioxopyrimidin-1-yl)-N-(1-phenylethyl)acetamide
CID 4221772
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 16548946
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 24980189
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 2-cyclohexylacetate
CID 24980366
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 24980941
[1-(3-Cyanoanilino)-1-oxopropan-2-yl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 24981743
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-phenylbutanoate
CID 24982452
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 25163656
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-cyclohexylpropanoate
CID 25564583
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzamidoacetate
CID 2352044
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2355546

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 4-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-4-oxobutanoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 4-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-4-oxobutanoate (CID 3917438) is [2-(benzylamino)-2-oxoethyl] 4-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-4-oxobutanoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 4-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-4-oxobutanoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 4-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-4-oxobutanoate is CCCCN(C(=O)CCC(=O)OCC(=O)NCc1ccccc1)c1c(N)n(CCC)c(=O)[nH]c1=O.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 4-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-4-oxobutanoate?
The InChIKey is AJVKCBXMKXJISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O6/c1-3-5-14-28(21-22(25)29(13-4-2)24(34)27-23(21)33)19(31)11-12-20(32)35-16-18(30)26-15-17-9-7-6-8-10-17/h6-10H,3-5,11-16,25H2,1-2H3,(H,26,30)(H,27,33,34).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 4-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-4-oxobutanoate?
[2-(benzylamino)-2-oxoethyl] 4-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-4-oxobutanoate has a molecular weight of 487.56 g/mol, XLogP of 1.30, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 4-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-4-oxobutanoate is sourced from PubChem (CID 3917438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).