[2-oxo-2-(pentylamino)ethyl] 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate

C23H37N5O5 — CID 34708940

IUPAC[2-oxo-2-(pentylamino)ethyl] 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate
SMILESCCCCCNC(=O)COC(=O)CCc1nc2c(c(=O)[nH]c(=O)n2CCCC)n1CC(C)C
InChIInChI=1S/C23H37N5O5/c1-5-7-9-12-24-18(29)15-33-19(30)11-10-17-25-21-20(28(17)14-16(3)4)22(31)26-23(32)27(21)13-8-6-2/h16H,5-15H2,1-4H3,(H,24,29)(H,26,31,32)
InChIKeyUVXUSSFUCCXMOZ-UHFFFAOYSA-N
MW463.58 g/mol
LogP2.12
Rot. Bonds14

About [2-oxo-2-(pentylamino)ethyl] 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate

[2-oxo-2-(pentylamino)ethyl] 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate (PubChem CID 34708940) has the molecular formula C23H37N5O5 and a molecular weight of 463.58 g/mol. Its IUPAC name is [2-oxo-2-(pentylamino)ethyl] 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(pentylamino)ethyl] 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate
PubChem CID34708940
Molecular FormulaC23H37N5O5
Molecular Weight463.58 g/mol
Exact Mass463.28
IUPAC Name[2-oxo-2-(pentylamino)ethyl] 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate
SMILESCCCCCNC(=O)COC(=O)CCc1nc2c(c(=O)[nH]c(=O)n2CCCC)n1CC(C)C
InChIInChI=1S/C23H37N5O5/c1-5-7-9-12-24-18(29)15-33-19(30)11-10-17-25-21-20(28(17)14-16(3)4)22(31)26-23(32)27(21)13-8-6-2/h16H,5-15H2,1-4H3,(H,24,29)(H,26,31,32)
InChIKeyUVXUSSFUCCXMOZ-UHFFFAOYSA-N
XLogP2.12
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-methylpropyl)propanamide
CID 27538992
benzyl 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate
CID 41350760
methyl 5-[3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoyloxymethyl]furan-2-carboxylate
CID 30118347
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[3-(N-ethylanilino)propyl]propanamide
CID 27897949
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(4-nitroanilino)ethyl]propanamide
CID 41262267
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(cyclopentylmethyl)propanamide
CID 43067680
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 26357819
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 30249723
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(dicyclopropylmethyl)propanamide
CID 30263752
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-ethyl-N-phenylpropanamide
CID 43025464
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(1-phenylpyrazol-3-yl)propanamide
CID 55548512

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentylamino)ethyl] 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate?
The IUPAC name of [2-oxo-2-(pentylamino)ethyl] 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate (CID 34708940) is [2-oxo-2-(pentylamino)ethyl] 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate.
What is the SMILES notation for [2-oxo-2-(pentylamino)ethyl] 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate?
The canonical SMILES for [2-oxo-2-(pentylamino)ethyl] 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate is CCCCCNC(=O)COC(=O)CCc1nc2c(c(=O)[nH]c(=O)n2CCCC)n1CC(C)C.
What is the InChIKey of [2-oxo-2-(pentylamino)ethyl] 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate?
The InChIKey is UVXUSSFUCCXMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O5/c1-5-7-9-12-24-18(29)15-33-19(30)11-10-17-25-21-20(28(17)14-16(3)4)22(31)26-23(32)27(21)13-8-6-2/h16H,5-15H2,1-4H3,(H,24,29)(H,26,31,32).
What are the key properties of [2-oxo-2-(pentylamino)ethyl] 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate?
[2-oxo-2-(pentylamino)ethyl] 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate has a molecular weight of 463.58 g/mol, XLogP of 2.12, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentylamino)ethyl] 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate is sourced from PubChem (CID 34708940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).