[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

C20H24N4O6 — CID 2355546

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C20H24N4O6/c1-11(2)15(22-17(26)12-8-6-5-7-9-12)19(28)30-10-13(25)14-16(21)23(3)20(29)24(4)18(14)27/h5-9,11,15H,10,21H2,1-4H3,(H,22,26)/t15-/m0/s1
InChIKeyXIDQUJUXACLFAY-HNNXBMFYSA-N
MW416.43 g/mol
LogP-0.15
Rot. Bonds7

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (PubChem CID 2355546) has the molecular formula C20H24N4O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
PubChem CID2355546
Molecular FormulaC20H24N4O6
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C20H24N4O6/c1-11(2)15(22-17(26)12-8-6-5-7-9-12)19(28)30-10-13(25)14-16(21)23(3)20(29)24(4)18(14)27/h5-9,11,15H,10,21H2,1-4H3,(H,22,26)/t15-/m0/s1
InChIKeyXIDQUJUXACLFAY-HNNXBMFYSA-N
XLogP-0.15
TPSA142.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate with MolForge

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Related Compounds

[2-(Cyclohexylcarbamoylamino)-2-oxoethyl] 2-benzamidoacetate
CID 8900672
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2366142
(2-Benzamido-2-oxoethyl) 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 2566738
[2-(Tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 2997708
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-methyl-2-[(2-methylbenzoyl)amino]pentanoate
CID 4660681
ethyl 2-[(6S)-5-acetyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidin-3-yl]acetate
CID 9548395
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
CID 24819948
(2-Benzamido-2-oxoethyl) 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 24979102
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 24980941
[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-acetamido-3-phenylpropanoate
CID 24981300
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 25163656
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzamidoacetate
CID 2352044

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (CID 2355546) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The InChIKey is XIDQUJUXACLFAY-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N4O6/c1-11(2)15(22-17(26)12-8-6-5-7-9-12)19(28)30-10-13(25)14-16(21)23(3)20(29)24(4)18(14)27/h5-9,11,15H,10,21H2,1-4H3,(H,22,26)/t15-/m0/s1.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate has a molecular weight of 416.43 g/mol, XLogP of -0.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 2355546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).