(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate

C23H28ClN5O5 — CID 55402431

IUPAC(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)CC(NC(C)=O)c1ccc(Cl)cc1)n2CC
InChIInChI=1S/C23H28ClN5O5/c1-4-6-11-29-21-20(22(32)27-23(29)33)28(5-2)18(26-21)13-34-19(31)12-17(25-14(3)30)15-7-9-16(24)10-8-15/h7-10,17H,4-6,11-13H2,1-3H3,(H,25,30)(H,27,32,33)
InChIKeyUAQQXJPMPHHYKR-UHFFFAOYSA-N
MW489.96 g/mol
LogP2.67
Rot. Bonds10

About (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate (PubChem CID 55402431) has the molecular formula C23H28ClN5O5 and a molecular weight of 489.96 g/mol. Its IUPAC name is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate
PubChem CID55402431
Molecular FormulaC23H28ClN5O5
Molecular Weight489.96 g/mol
Exact Mass489.18
IUPAC Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)CC(NC(C)=O)c1ccc(Cl)cc1)n2CC
InChIInChI=1S/C23H28ClN5O5/c1-4-6-11-29-21-20(22(32)27-23(29)33)28(5-2)18(26-21)13-34-19(31)12-17(25-14(3)30)15-7-9-16(24)10-8-15/h7-10,17H,4-6,11-13H2,1-3H3,(H,25,30)(H,27,32,33)
InChIKeyUAQQXJPMPHHYKR-UHFFFAOYSA-N
XLogP2.67
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate?
The IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate (CID 55402431) is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate?
The canonical SMILES for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)CC(NC(C)=O)c1ccc(Cl)cc1)n2CC.
What is the InChIKey of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate?
The InChIKey is UAQQXJPMPHHYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O5/c1-4-6-11-29-21-20(22(32)27-23(29)33)28(5-2)18(26-21)13-34-19(31)12-17(25-14(3)30)15-7-9-16(24)10-8-15/h7-10,17H,4-6,11-13H2,1-3H3,(H,25,30)(H,27,32,33).
What are the key properties of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate?
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate has a molecular weight of 489.96 g/mol, XLogP of 2.67, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 55402431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).