N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

C25H35N5O4S — CID 24981501

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)C2CC(=O)N(c3cccc(SC)c3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C25H35N5O4S/c1-5-6-11-29-22(26)21(23(32)27-25(29)34)28(12-10-16(2)3)24(33)17-13-20(31)30(15-17)18-8-7-9-19(14-18)35-4/h7-9,14,16-17H,5-6,10-13,15,26H2,1-4H3,(H,27,32,34)
InChIKeyLYKNQEYIHZUTCQ-UHFFFAOYSA-N
MW501.65 g/mol
LogP3.07
Rot. Bonds10

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 24981501) has the molecular formula C25H35N5O4S and a molecular weight of 501.65 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID24981501
Molecular FormulaC25H35N5O4S
Molecular Weight501.65 g/mol
Exact Mass501.24
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)C2CC(=O)N(c3cccc(SC)c3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C25H35N5O4S/c1-5-6-11-29-22(26)21(23(32)27-25(29)34)28(12-10-16(2)3)24(33)17-13-20(31)30(15-17)18-8-7-9-19(14-18)35-4/h7-9,14,16-17H,5-6,10-13,15,26H2,1-4H3,(H,27,32,34)
InChIKeyLYKNQEYIHZUTCQ-UHFFFAOYSA-N
XLogP3.07
TPSA121.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 24981501) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is CCCCn1c(N)c(N(CCC(C)C)C(=O)C2CC(=O)N(c3cccc(SC)c3)C2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is LYKNQEYIHZUTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O4S/c1-5-6-11-29-22(26)21(23(32)27-25(29)34)28(12-10-16(2)3)24(33)17-13-20(31)30(15-17)18-8-7-9-19(14-18)35-4/h7-9,14,16-17H,5-6,10-13,15,26H2,1-4H3,(H,27,32,34).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 501.65 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 24981501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).