[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate

C19H29N5O5 — CID 46650759

IUPAC[1-[di(propan-2-yl)amino]-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)N(C(C)C)C(C)C
InChIInChI=1S/C19H29N5O5/c1-11(2)24(12(3)4)17(26)13(5)29-14(25)8-9-23-10-20-16-15(23)18(27)22(7)19(28)21(16)6/h10-13H,8-9H2,1-7H3
InChIKeyOTVNCOPCAUHVMV-UHFFFAOYSA-N
MW407.47 g/mol
LogP0.40
Rot. Bonds7

About [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate

[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate (PubChem CID 46650759) has the molecular formula C19H29N5O5 and a molecular weight of 407.47 g/mol. Its IUPAC name is [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate.

Molecular Properties

Compound Name[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
PubChem CID46650759
Molecular FormulaC19H29N5O5
Molecular Weight407.47 g/mol
Exact Mass407.22
IUPAC Name[1-[di(propan-2-yl)amino]-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)N(C(C)C)C(C)C
InChIInChI=1S/C19H29N5O5/c1-11(2)24(12(3)4)17(26)13(5)29-14(25)8-9-23-10-20-16-15(23)18(27)22(7)19(28)21(16)6/h10-13H,8-9H2,1-7H3
InChIKeyOTVNCOPCAUHVMV-UHFFFAOYSA-N
XLogP0.40
TPSA108.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 46649191
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 46648698
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 46648789
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-propan-2-ylpropanimidamide
CID 3294503
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2R)-pentan-2-yl]propanamide
CID 27873487
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
N-tert-butyl-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 6458777
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 16525697

Frequently Asked Questions

What is the IUPAC name of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
The IUPAC name of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate (CID 46650759) is [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate.
What is the SMILES notation for [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
The canonical SMILES for [1-[di(propan-2-yl)amino]-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)N(C(C)C)C(C)C.
What is the InChIKey of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
The InChIKey is OTVNCOPCAUHVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O5/c1-11(2)24(12(3)4)17(26)13(5)29-14(25)8-9-23-10-20-16-15(23)18(27)22(7)19(28)21(16)6/h10-13H,8-9H2,1-7H3.
What are the key properties of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate has a molecular weight of 407.47 g/mol, XLogP of 0.40, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate is sourced from PubChem (CID 46650759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).