[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate

C18H26N6O6 — CID 46649191

IUPAC[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
SMILESCC(OC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C18H26N6O6/c1-10(14(26)20-16(28)21-18(2,3)4)30-11(25)7-8-24-9-19-13-12(24)15(27)23(6)17(29)22(13)5/h9-10H,7-8H2,1-6H3,(H2,20,21,26,28)
InChIKeyFOQZNZAAVPMENW-UHFFFAOYSA-N
MW422.44 g/mol
LogP-0.62
Rot. Bonds5

About [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate

[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate (PubChem CID 46649191) has the molecular formula C18H26N6O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate.

Molecular Properties

Compound Name[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
PubChem CID46649191
Molecular FormulaC18H26N6O6
Molecular Weight422.44 g/mol
Exact Mass422.19
IUPAC Name[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
SMILESCC(OC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C18H26N6O6/c1-10(14(26)20-16(28)21-18(2,3)4)30-11(25)7-8-24-9-19-13-12(24)15(27)23(6)17(29)22(13)5/h9-10H,7-8H2,1-6H3,(H2,20,21,26,28)
InChIKeyFOQZNZAAVPMENW-UHFFFAOYSA-N
XLogP-0.62
TPSA146.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 46648826
N-tert-butyl-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 6458777
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 46650759
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 46648698
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 46648789
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
CID 40795310
[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 25390284
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
CID 25339694
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
CID 25339691
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 16525697
N-tert-butyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 51237378

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
The IUPAC name of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate (CID 46649191) is [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate.
What is the SMILES notation for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
The canonical SMILES for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate is CC(OC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
The InChIKey is FOQZNZAAVPMENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O6/c1-10(14(26)20-16(28)21-18(2,3)4)30-11(25)7-8-24-9-19-13-12(24)15(27)23(6)17(29)22(13)5/h9-10H,7-8H2,1-6H3,(H2,20,21,26,28).
What are the key properties of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate has a molecular weight of 422.44 g/mol, XLogP of -0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate is sourced from PubChem (CID 46649191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).