2-(3-benzyl-7-butyl-2,6-dioxopurin-1-yl)-N-[(2S)-pentan-2-yl]acetamide

C23H31N5O3 — CID 7420773

IUPAC2-(3-benzyl-7-butyl-2,6-dioxopurin-1-yl)-N-[(2S)-pentan-2-yl]acetamide
SMILESCCCCn1cnc2c1c(=O)n(CC(=O)N[C@@H](C)CCC)c(=O)n2Cc1ccccc1
InChIInChI=1S/C23H31N5O3/c1-4-6-13-26-16-24-21-20(26)22(30)28(15-19(29)25-17(3)10-5-2)23(31)27(21)14-18-11-8-7-9-12-18/h7-9,11-12,16-17H,4-6,10,13-15H2,1-3H3,(H,25,29)/t17-/m0/s1
InChIKeyPIFODBQLLYMJMH-KRWDZBQOSA-N
MW425.53 g/mol
LogP2.51
Rot. Bonds10

About 2-(3-benzyl-7-butyl-2,6-dioxopurin-1-yl)-N-[(2S)-pentan-2-yl]acetamide

2-(3-benzyl-7-butyl-2,6-dioxopurin-1-yl)-N-[(2S)-pentan-2-yl]acetamide (PubChem CID 7420773) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-(3-benzyl-7-butyl-2,6-dioxopurin-1-yl)-N-[(2S)-pentan-2-yl]acetamide.

Molecular Properties

Compound Name2-(3-benzyl-7-butyl-2,6-dioxopurin-1-yl)-N-[(2S)-pentan-2-yl]acetamide
PubChem CID7420773
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name2-(3-benzyl-7-butyl-2,6-dioxopurin-1-yl)-N-[(2S)-pentan-2-yl]acetamide
SMILESCCCCn1cnc2c1c(=O)n(CC(=O)N[C@@H](C)CCC)c(=O)n2Cc1ccccc1
InChIInChI=1S/C23H31N5O3/c1-4-6-13-26-16-24-21-20(26)22(30)28(15-19(29)25-17(3)10-5-2)23(31)27(21)14-18-11-8-7-9-12-18/h7-9,11-12,16-17H,4-6,10,13-15H2,1-3H3,(H,25,29)/t17-/m0/s1
InChIKeyPIFODBQLLYMJMH-KRWDZBQOSA-N
XLogP2.51
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 42971291
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide
CID 4519645
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide
CID 112773960
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 3974350
methyl 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]acetate
CID 5136693
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 5030995
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 41037792
2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(2S)-butan-2-yl]acetamide
CID 40583570
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(1-thiophen-2-ylethyl)acetamide
CID 112784056
2-[[2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetyl]amino]-2-phenylacetamide
CID 55486309
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide
CID 4001827
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-pentan-2-yl]acetamide
CID 718152

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-7-butyl-2,6-dioxopurin-1-yl)-N-[(2S)-pentan-2-yl]acetamide?
The IUPAC name of 2-(3-benzyl-7-butyl-2,6-dioxopurin-1-yl)-N-[(2S)-pentan-2-yl]acetamide (CID 7420773) is 2-(3-benzyl-7-butyl-2,6-dioxopurin-1-yl)-N-[(2S)-pentan-2-yl]acetamide.
What is the SMILES notation for 2-(3-benzyl-7-butyl-2,6-dioxopurin-1-yl)-N-[(2S)-pentan-2-yl]acetamide?
The canonical SMILES for 2-(3-benzyl-7-butyl-2,6-dioxopurin-1-yl)-N-[(2S)-pentan-2-yl]acetamide is CCCCn1cnc2c1c(=O)n(CC(=O)N[C@@H](C)CCC)c(=O)n2Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-7-butyl-2,6-dioxopurin-1-yl)-N-[(2S)-pentan-2-yl]acetamide?
The InChIKey is PIFODBQLLYMJMH-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-4-6-13-26-16-24-21-20(26)22(30)28(15-19(29)25-17(3)10-5-2)23(31)27(21)14-18-11-8-7-9-12-18/h7-9,11-12,16-17H,4-6,10,13-15H2,1-3H3,(H,25,29)/t17-/m0/s1.
What are the key properties of 2-(3-benzyl-7-butyl-2,6-dioxopurin-1-yl)-N-[(2S)-pentan-2-yl]acetamide?
2-(3-benzyl-7-butyl-2,6-dioxopurin-1-yl)-N-[(2S)-pentan-2-yl]acetamide has a molecular weight of 425.53 g/mol, XLogP of 2.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-7-butyl-2,6-dioxopurin-1-yl)-N-[(2S)-pentan-2-yl]acetamide is sourced from PubChem (CID 7420773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).