(4S,7S,9aS)-8-methyl-2-(3-methylbutyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-4,7,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-3,6-dione

C20H37N3O2S — CID 164590141

IUPAC(4S,7S,9aS)-8-methyl-2-(3-methylbutyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-4,7,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-3,6-dione
SMILESCSCC[C@H]1C(=O)N2[C@H](CN(CCC(C)C)C(=O)[C@@H]2CC(C)C)CN1C
InChIInChI=1S/C20H37N3O2S/c1-14(2)7-9-22-13-16-12-21(5)17(8-10-26-6)20(25)23(16)18(19(22)24)11-15(3)4/h14-18H,7-13H2,1-6H3/t16-,17-,18-/m0/s1
InChIKeyYEVKLIMORMGVIF-BZSNNMDCSA-N
MW383.60 g/mol
LogP2.55
Rot. Bonds8

About (4S,7S,9aS)-8-methyl-2-(3-methylbutyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-4,7,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-3,6-dione

(4S,7S,9aS)-8-methyl-2-(3-methylbutyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-4,7,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-3,6-dione (PubChem CID 164590141) has the molecular formula C20H37N3O2S and a molecular weight of 383.60 g/mol. Its IUPAC name is (4S,7S,9aS)-8-methyl-2-(3-methylbutyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-4,7,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-3,6-dione.

Molecular Properties

Compound Name(4S,7S,9aS)-8-methyl-2-(3-methylbutyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-4,7,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-3,6-dione
PubChem CID164590141
Molecular FormulaC20H37N3O2S
Molecular Weight383.60 g/mol
Exact Mass383.26
IUPAC Name(4S,7S,9aS)-8-methyl-2-(3-methylbutyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-4,7,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-3,6-dione
SMILESCSCC[C@H]1C(=O)N2[C@H](CN(CCC(C)C)C(=O)[C@@H]2CC(C)C)CN1C
InChIInChI=1S/C20H37N3O2S/c1-14(2)7-9-22-13-16-12-21(5)17(8-10-26-6)20(25)23(16)18(19(22)24)11-15(3)4/h14-18H,7-13H2,1-6H3/t16-,17-,18-/m0/s1
InChIKeyYEVKLIMORMGVIF-BZSNNMDCSA-N
XLogP2.55
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.60
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,6S,9aR)-2-acetyl-3-[(4-hydroxyphenyl)methyl]-8-(3-methylbutyl)-6-(2-methylpropyl)-3,6,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-4,7-dione
CID 164590156
(3S,6S,9aR)-3-benzyl-2-[3-(4-hydroxyphenyl)propanoyl]-8-(3-methylbutyl)-6-(2-methylpropyl)-3,6,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-4,7-dione
CID 164590123
5-(2-methylpropyl)-3-(2-methylsulfanylethyl)imidazolidin-4-one
CID 83257953
3-(3-methylbutyl)-5-(2-methylpropyl)imidazolidin-4-one
CID 83238290
(6S)-2-methyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde
CID 143146032
2-[7-(2-methoxyethyl)-5-(2-methylpropyl)-3,6-dioxo-1,5,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide
CID 171148610
(7S,9aR)-8-methyl-2-(3-methylbutyl)-7-(2-methylpropyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56859758
3-(2-methylpropyl)-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione
CID 64972022
1-(3-methylbutyl)-3,6-bis(2-methylpropyl)piperazine-2,5-dione
CID 64902109
(3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
CID 170122947
2-methyl-5-(2-methylpropyl)-3-(2-methylsulfanylethyl)imidazolidin-4-one
CID 83257702
1-cycloheptyl-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione
CID 82936794

Frequently Asked Questions

What is the IUPAC name of (4S,7S,9aS)-8-methyl-2-(3-methylbutyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-4,7,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-3,6-dione?
The IUPAC name of (4S,7S,9aS)-8-methyl-2-(3-methylbutyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-4,7,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-3,6-dione (CID 164590141) is (4S,7S,9aS)-8-methyl-2-(3-methylbutyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-4,7,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-3,6-dione.
What is the SMILES notation for (4S,7S,9aS)-8-methyl-2-(3-methylbutyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-4,7,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-3,6-dione?
The canonical SMILES for (4S,7S,9aS)-8-methyl-2-(3-methylbutyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-4,7,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-3,6-dione is CSCC[C@H]1C(=O)N2[C@H](CN(CCC(C)C)C(=O)[C@@H]2CC(C)C)CN1C.
What is the InChIKey of (4S,7S,9aS)-8-methyl-2-(3-methylbutyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-4,7,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-3,6-dione?
The InChIKey is YEVKLIMORMGVIF-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H37N3O2S/c1-14(2)7-9-22-13-16-12-21(5)17(8-10-26-6)20(25)23(16)18(19(22)24)11-15(3)4/h14-18H,7-13H2,1-6H3/t16-,17-,18-/m0/s1.
What are the key properties of (4S,7S,9aS)-8-methyl-2-(3-methylbutyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-4,7,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-3,6-dione?
(4S,7S,9aS)-8-methyl-2-(3-methylbutyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-4,7,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-3,6-dione has a molecular weight of 383.60 g/mol, XLogP of 2.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,9aS)-8-methyl-2-(3-methylbutyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-4,7,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-3,6-dione is sourced from PubChem (CID 164590141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).