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

C27H31N5O4S — CID 24983130

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1cccc(N2CC(C(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)CC2=O)c1
InChIInChI=1S/C27H31N5O4S/c1-17(2)14-31(23-24(28)32(27(36)29-25(23)34)15-18-8-5-4-6-9-18)26(35)19-12-22(33)30(16-19)20-10-7-11-21(13-20)37-3/h4-11,13,17,19H,12,14-16,28H2,1-3H3,(H,29,34,36)
InChIKeyKKZYRCRIKFFLTM-UHFFFAOYSA-N
MW521.64 g/mol
LogP2.93
Rot. Bonds8

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

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 24983130) has the molecular formula C27H31N5O4S and a molecular weight of 521.64 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID24983130
Molecular FormulaC27H31N5O4S
Molecular Weight521.64 g/mol
Exact Mass521.21
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1cccc(N2CC(C(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)CC2=O)c1
InChIInChI=1S/C27H31N5O4S/c1-17(2)14-31(23-24(28)32(27(36)29-25(23)34)15-18-8-5-4-6-9-18)26(35)19-12-22(33)30(16-19)20-10-7-11-21(13-20)37-3/h4-11,13,17,19H,12,14-16,28H2,1-3H3,(H,29,34,36)
InChIKeyKKZYRCRIKFFLTM-UHFFFAOYSA-N
XLogP2.93
TPSA121.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 52.93
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-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 24983130) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is CSc1cccc(N2CC(C(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)CC2=O)c1.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KKZYRCRIKFFLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4S/c1-17(2)14-31(23-24(28)32(27(36)29-25(23)34)15-18-8-5-4-6-9-18)26(35)19-12-22(33)30(16-19)20-10-7-11-21(13-20)37-3/h4-11,13,17,19H,12,14-16,28H2,1-3H3,(H,29,34,36).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 521.64 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 24983130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).