2-[[2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetyl]amino]-2-phenylacetamide

C25H26N6O5 — CID 55486309

IUPAC2-[[2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetyl]amino]-2-phenylacetamide
SMILESCOCCn1cnc2c1c(=O)n(CC(=O)NC(C(N)=O)c1ccccc1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H26N6O5/c1-36-13-12-29-16-27-23-21(29)24(34)31(25(35)30(23)14-17-8-4-2-5-9-17)15-19(32)28-20(22(26)33)18-10-6-3-7-11-18/h2-11,16,20H,12-15H2,1H3,(H2,26,33)(H,28,32)
InChIKeyWDDLHMXYRCFTFN-UHFFFAOYSA-N
MW490.52 g/mol
LogP0.40
Rot. Bonds10

About 2-[[2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetyl]amino]-2-phenylacetamide

2-[[2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetyl]amino]-2-phenylacetamide (PubChem CID 55486309) has the molecular formula C25H26N6O5 and a molecular weight of 490.52 g/mol. Its IUPAC name is 2-[[2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetyl]amino]-2-phenylacetamide.

Molecular Properties

Compound Name2-[[2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetyl]amino]-2-phenylacetamide
PubChem CID55486309
Molecular FormulaC25H26N6O5
Molecular Weight490.52 g/mol
Exact Mass490.20
IUPAC Name2-[[2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetyl]amino]-2-phenylacetamide
SMILESCOCCn1cnc2c1c(=O)n(CC(=O)NC(C(N)=O)c1ccccc1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H26N6O5/c1-36-13-12-29-16-27-23-21(29)24(34)31(25(35)30(23)14-17-8-4-2-5-9-17)15-19(32)28-20(22(26)33)18-10-6-3-7-11-18/h2-11,16,20H,12-15H2,1H3,(H2,26,33)(H,28,32)
InChIKeyWDDLHMXYRCFTFN-UHFFFAOYSA-N
XLogP0.40
TPSA143.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetyl]amino]-2-phenylacetamide?
The IUPAC name of 2-[[2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetyl]amino]-2-phenylacetamide (CID 55486309) is 2-[[2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetyl]amino]-2-phenylacetamide.
What is the SMILES notation for 2-[[2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetyl]amino]-2-phenylacetamide?
The canonical SMILES for 2-[[2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetyl]amino]-2-phenylacetamide is COCCn1cnc2c1c(=O)n(CC(=O)NC(C(N)=O)c1ccccc1)c(=O)n2Cc1ccccc1.
What is the InChIKey of 2-[[2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetyl]amino]-2-phenylacetamide?
The InChIKey is WDDLHMXYRCFTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O5/c1-36-13-12-29-16-27-23-21(29)24(34)31(25(35)30(23)14-17-8-4-2-5-9-17)15-19(32)28-20(22(26)33)18-10-6-3-7-11-18/h2-11,16,20H,12-15H2,1H3,(H2,26,33)(H,28,32).
What are the key properties of 2-[[2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetyl]amino]-2-phenylacetamide?
2-[[2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetyl]amino]-2-phenylacetamide has a molecular weight of 490.52 g/mol, XLogP of 0.40, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 55486309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).