(2-oxo-2-piperidin-1-ylethyl) 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate

C24H39N5O6 — CID 24818030

IUPAC(2-oxo-2-piperidin-1-ylethyl) 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
SMILESCCCCCN(C(=O)CCC(=O)OCC(=O)N1CCCCC1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C24H39N5O6/c1-3-5-8-16-28(21-22(25)29(15-6-4-2)24(34)26-23(21)33)18(30)11-12-20(32)35-17-19(31)27-13-9-7-10-14-27/h3-17,25H2,1-2H3,(H,26,33,34)
InChIKeyPCSJVCHXHOPLTE-UHFFFAOYSA-N
MW493.61 g/mol
LogP1.78
Rot. Bonds13

About (2-oxo-2-piperidin-1-ylethyl) 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate

(2-oxo-2-piperidin-1-ylethyl) 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (PubChem CID 24818030) has the molecular formula C24H39N5O6 and a molecular weight of 493.61 g/mol. Its IUPAC name is (2-oxo-2-piperidin-1-ylethyl) 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.

Molecular Properties

Compound Name(2-oxo-2-piperidin-1-ylethyl) 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
PubChem CID24818030
Molecular FormulaC24H39N5O6
Molecular Weight493.61 g/mol
Exact Mass493.29
IUPAC Name(2-oxo-2-piperidin-1-ylethyl) 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
SMILESCCCCCN(C(=O)CCC(=O)OCC(=O)N1CCCCC1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C24H39N5O6/c1-3-5-8-16-28(21-22(25)29(15-6-4-2)24(34)26-23(21)33)18(30)11-12-20(32)35-17-19(31)27-13-9-7-10-14-27/h3-17,25H2,1-2H3,(H,26,33,34)
InChIKeyPCSJVCHXHOPLTE-UHFFFAOYSA-N
XLogP1.78
TPSA147.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 51.78
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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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate (CID 24818030) is (2-oxo-2-piperidin-1-ylethyl) 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate.
What is the SMILES notation for (2-oxo-2-piperidin-1-ylethyl) 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The canonical SMILES for (2-oxo-2-piperidin-1-ylethyl) 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is CCCCCN(C(=O)CCC(=O)OCC(=O)N1CCCCC1)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of (2-oxo-2-piperidin-1-ylethyl) 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
The InChIKey is PCSJVCHXHOPLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O6/c1-3-5-8-16-28(21-22(25)29(15-6-4-2)24(34)26-23(21)33)18(30)11-12-20(32)35-17-19(31)27-13-9-7-10-14-27/h3-17,25H2,1-2H3,(H,26,33,34).
What are the key properties of (2-oxo-2-piperidin-1-ylethyl) 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate?
(2-oxo-2-piperidin-1-ylethyl) 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate has a molecular weight of 493.61 g/mol, XLogP of 1.78, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-piperidin-1-ylethyl) 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate is sourced from PubChem (CID 24818030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).