(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

C32H43N3O4 — CID 164590123

IUPAC(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
SMILESCC(C)CCN1C[C@@H]2CN(C(=O)CCc3ccc(O)cc3)[C@@H](Cc3ccccc3)C(=O)N2[C@@H](CC(C)C)C1=O
InChIInChI=1S/C32H43N3O4/c1-22(2)16-17-33-20-26-21-34(30(37)15-12-24-10-13-27(36)14-11-24)28(19-25-8-6-5-7-9-25)32(39)35(26)29(31(33)38)18-23(3)4/h5-11,13-14,22-23,26,28-29,36H,12,15-21H2,1-4H3/t26-,28+,29+/m1/s1
InChIKeyNJBFBHBWXXLLPP-FGUUHEIUSA-N
MW533.71 g/mol
LogP4.28
Rot. Bonds10

About (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

(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 (PubChem CID 164590123) has the molecular formula C32H43N3O4 and a molecular weight of 533.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164590123
Molecular FormulaC32H43N3O4
Molecular Weight533.71 g/mol
Exact Mass533.33
IUPAC Name(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
SMILESCC(C)CCN1C[C@@H]2CN(C(=O)CCc3ccc(O)cc3)[C@@H](Cc3ccccc3)C(=O)N2[C@@H](CC(C)C)C1=O
InChIInChI=1S/C32H43N3O4/c1-22(2)16-17-33-20-26-21-34(30(37)15-12-24-10-13-27(36)14-11-24)28(19-25-8-6-5-7-9-25)32(39)35(26)29(31(33)38)18-23(3)4/h5-11,13-14,22-23,26,28-29,36H,12,15-21H2,1-4H3/t26-,28+,29+/m1/s1
InChIKeyNJBFBHBWXXLLPP-FGUUHEIUSA-N
XLogP4.28
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.71
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCN1C[C@@H]2CN(C(=O)CCc3ccc(O)cc3)[C@@H](Cc3ccccc3)C(=O)N2[C@@H](CC(C)C)C1=O.
What is the InChIKey of (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?
The InChIKey is NJBFBHBWXXLLPP-FGUUHEIUSA-N. The full InChI is InChI=1S/C32H43N3O4/c1-22(2)16-17-33-20-26-21-34(30(37)15-12-24-10-13-27(36)14-11-24)28(19-25-8-6-5-7-9-25)32(39)35(26)29(31(33)38)18-23(3)4/h5-11,13-14,22-23,26,28-29,36H,12,15-21H2,1-4H3/t26-,28+,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 533.71 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164590123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).