[2-oxo-2-(3-phenylpropylamino)ethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate

C28H31N5O6 — CID 5221460

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate
SMILESCOCCn1cnc2c1c(=O)n(CC(=O)OCC(=O)NCCCc1ccccc1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C28H31N5O6/c1-38-16-15-31-20-30-26-25(31)27(36)33(28(37)32(26)17-22-11-6-3-7-12-22)18-24(35)39-19-23(34)29-14-8-13-21-9-4-2-5-10-21/h2-7,9-12,20H,8,13-19H2,1H3,(H,29,34)
InChIKeyZJXTXLNTRMGWON-UHFFFAOYSA-N
MW533.59 g/mol
LogP1.35
Rot. Bonds13

About [2-oxo-2-(3-phenylpropylamino)ethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate

[2-oxo-2-(3-phenylpropylamino)ethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate (PubChem CID 5221460) has the molecular formula C28H31N5O6 and a molecular weight of 533.59 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate
PubChem CID5221460
Molecular FormulaC28H31N5O6
Molecular Weight533.59 g/mol
Exact Mass533.23
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate
SMILESCOCCn1cnc2c1c(=O)n(CC(=O)OCC(=O)NCCCc1ccccc1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C28H31N5O6/c1-38-16-15-31-20-30-26-25(31)27(36)33(28(37)32(26)17-22-11-6-3-7-12-22)18-24(35)39-19-23(34)29-14-8-13-21-9-4-2-5-10-21/h2-7,9-12,20H,8,13-19H2,1H3,(H,29,34)
InChIKeyZJXTXLNTRMGWON-UHFFFAOYSA-N
XLogP1.35
TPSA126.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate (CID 5221460) is [2-oxo-2-(3-phenylpropylamino)ethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate is COCCn1cnc2c1c(=O)n(CC(=O)OCC(=O)NCCCc1ccccc1)c(=O)n2Cc1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate?
The InChIKey is ZJXTXLNTRMGWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O6/c1-38-16-15-31-20-30-26-25(31)27(36)33(28(37)32(26)17-22-11-6-3-7-12-22)18-24(35)39-19-23(34)29-14-8-13-21-9-4-2-5-10-21/h2-7,9-12,20H,8,13-19H2,1H3,(H,29,34).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate has a molecular weight of 533.59 g/mol, XLogP of 1.35, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate is sourced from PubChem (CID 5221460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).