benzyl (3R,6S)-8-(3-amino-3-oxopropyl)-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate

C25H36N4O6 — CID 163240336

IUPACbenzyl (3R,6S)-8-(3-amino-3-oxopropyl)-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
SMILESCC(C)C[C@H]1ON(C(=O)OCc2ccccc2)C2CN(CCC(N)=O)C(=O)[C@H](CC(C)C)N2C1=O
InChIInChI=1S/C25H36N4O6/c1-16(2)12-19-23(31)27(11-10-21(26)30)14-22-28(19)24(32)20(13-17(3)4)35-29(22)25(33)34-15-18-8-6-5-7-9-18/h5-9,16-17,19-20,22H,10-15H2,1-4H3,(H2,26,30)/t19-,20+,22?/m0/s1
InChIKeyBOHCGLYQRWQCAD-RJKSWSIASA-N
MW488.59 g/mol
LogP2.27
Rot. Bonds9

About benzyl (3R,6S)-8-(3-amino-3-oxopropyl)-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate

benzyl (3R,6S)-8-(3-amino-3-oxopropyl)-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate (PubChem CID 163240336) has the molecular formula C25H36N4O6 and a molecular weight of 488.59 g/mol. Its IUPAC name is benzyl (3R,6S)-8-(3-amino-3-oxopropyl)-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,6S)-8-(3-amino-3-oxopropyl)-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
PubChem CID163240336
Molecular FormulaC25H36N4O6
Molecular Weight488.59 g/mol
Exact Mass488.26
IUPAC Namebenzyl (3R,6S)-8-(3-amino-3-oxopropyl)-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
SMILESCC(C)C[C@H]1ON(C(=O)OCc2ccccc2)C2CN(CCC(N)=O)C(=O)[C@H](CC(C)C)N2C1=O
InChIInChI=1S/C25H36N4O6/c1-16(2)12-19-23(31)27(11-10-21(26)30)14-22-28(19)24(32)20(13-17(3)4)35-29(22)25(33)34-15-18-8-6-5-7-9-18/h5-9,16-17,19-20,22H,10-15H2,1-4H3,(H2,26,30)/t19-,20+,22?/m0/s1
InChIKeyBOHCGLYQRWQCAD-RJKSWSIASA-N
XLogP2.27
TPSA122.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl (3R,6S)-8-(3-amino-3-oxopropyl)-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R,6S)-8-(3-amino-3-oxopropyl)-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?
The IUPAC name of benzyl (3R,6S)-8-(3-amino-3-oxopropyl)-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate (CID 163240336) is benzyl (3R,6S)-8-(3-amino-3-oxopropyl)-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate.
What is the SMILES notation for benzyl (3R,6S)-8-(3-amino-3-oxopropyl)-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?
The canonical SMILES for benzyl (3R,6S)-8-(3-amino-3-oxopropyl)-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate is CC(C)C[C@H]1ON(C(=O)OCc2ccccc2)C2CN(CCC(N)=O)C(=O)[C@H](CC(C)C)N2C1=O.
What is the InChIKey of benzyl (3R,6S)-8-(3-amino-3-oxopropyl)-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?
The InChIKey is BOHCGLYQRWQCAD-RJKSWSIASA-N. The full InChI is InChI=1S/C25H36N4O6/c1-16(2)12-19-23(31)27(11-10-21(26)30)14-22-28(19)24(32)20(13-17(3)4)35-29(22)25(33)34-15-18-8-6-5-7-9-18/h5-9,16-17,19-20,22H,10-15H2,1-4H3,(H2,26,30)/t19-,20+,22?/m0/s1.
What are the key properties of benzyl (3R,6S)-8-(3-amino-3-oxopropyl)-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?
benzyl (3R,6S)-8-(3-amino-3-oxopropyl)-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate has a molecular weight of 488.59 g/mol, XLogP of 2.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,6S)-8-(3-amino-3-oxopropyl)-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate is sourced from PubChem (CID 163240336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).