benzyl (3R,6S)-8-(3-amino-3-oxopropyl)-6-(1H-imidazol-5-ylmethyl)-4,7-dioxo-3-propan-2-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate

C24H30N6O6 — CID 170418674

IUPACbenzyl (3R,6S)-8-(3-amino-3-oxopropyl)-6-(1H-imidazol-5-ylmethyl)-4,7-dioxo-3-propan-2-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
SMILESCC(C)[C@H]1ON(C(=O)OCc2ccccc2)C2CN(CCC(N)=O)C(=O)[C@H](Cc3cnc[nH]3)N2C1=O
InChIInChI=1S/C24H30N6O6/c1-15(2)21-23(33)29-18(10-17-11-26-14-27-17)22(32)28(9-8-19(25)31)12-20(29)30(36-21)24(34)35-13-16-6-4-3-5-7-16/h3-7,11,14-15,18,20-21H,8-10,12-13H2,1-2H3,(H2,25,31)(H,26,27)/t18-,20?,21+/m0/s1
InChIKeyATYHOEFRWXNWKZ-MNBHBKLXSA-N
MW498.54 g/mol
LogP0.80
Rot. Bonds8

About benzyl (3R,6S)-8-(3-amino-3-oxopropyl)-6-(1H-imidazol-5-ylmethyl)-4,7-dioxo-3-propan-2-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate

benzyl (3R,6S)-8-(3-amino-3-oxopropyl)-6-(1H-imidazol-5-ylmethyl)-4,7-dioxo-3-propan-2-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate (PubChem CID 170418674) has the molecular formula C24H30N6O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is benzyl (3R,6S)-8-(3-amino-3-oxopropyl)-6-(1H-imidazol-5-ylmethyl)-4,7-dioxo-3-propan-2-yl-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)-6-(1H-imidazol-5-ylmethyl)-4,7-dioxo-3-propan-2-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
PubChem CID170418674
Molecular FormulaC24H30N6O6
Molecular Weight498.54 g/mol
Exact Mass498.22
IUPAC Namebenzyl (3R,6S)-8-(3-amino-3-oxopropyl)-6-(1H-imidazol-5-ylmethyl)-4,7-dioxo-3-propan-2-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
SMILESCC(C)[C@H]1ON(C(=O)OCc2ccccc2)C2CN(CCC(N)=O)C(=O)[C@H](Cc3cnc[nH]3)N2C1=O
InChIInChI=1S/C24H30N6O6/c1-15(2)21-23(33)29-18(10-17-11-26-14-27-17)22(32)28(9-8-19(25)31)12-20(29)30(36-21)24(34)35-13-16-6-4-3-5-7-16/h3-7,11,14-15,18,20-21H,8-10,12-13H2,1-2H3,(H2,25,31)(H,26,27)/t18-,20?,21+/m0/s1
InChIKeyATYHOEFRWXNWKZ-MNBHBKLXSA-N
XLogP0.80
TPSA151.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl (3R,6S)-8-(3-amino-3-oxopropyl)-6-(1H-imidazol-5-ylmethyl)-4,7-dioxo-3-propan-2-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate with MolForge

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Related Compounds

3-[(3S,6S)-3,6-dibenzyl-4,7-dioxo-1-phenylmethoxycarbonyl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanoic acid
CID 170355883
3-[6-(naphthalen-2-ylmethyl)-4,7-dioxo-1-phenylmethoxycarbonyl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanoic acid
CID 45376895
2-methylpropyl (3R,6S,9aS)-8-benzyl-6-(2-methylpropyl)-4-oxo-3-propan-2-yl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
CID 166630080
(3R,6S)-3,6-dibenzyl-8-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid
CID 170356026
benzyl (3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-8-piperidin-4-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
CID 169028986
benzyl (3R,6S,9aS)-8-(1-cyclopropylpiperidin-4-yl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
CID 169029005
cyclohexylmethyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(2-methylpropyl)-4,7-dioxo-8-(2-phenylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
CID 170355944
benzyl (3R,6S,9aS)-8-[3-(methylamino)propyl]-3,6-bis(2-methylpropyl)-4-oxo-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
CID 169029007
2-phenylethyl (3R,6S)-8-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6-benzyl-3-methyl-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
CID 170419904
benzyl 2-oxo-6-phenyl-3-propan-2-yl-1,3-dihydropyrazine-4-carboxylate
CID 22284234
acetic acid;bis(benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(3-amino-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate)
CID 131711012
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18235140

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,6S)-8-(3-amino-3-oxopropyl)-6-(1H-imidazol-5-ylmethyl)-4,7-dioxo-3-propan-2-yl-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)-6-(1H-imidazol-5-ylmethyl)-4,7-dioxo-3-propan-2-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate (CID 170418674) is benzyl (3R,6S)-8-(3-amino-3-oxopropyl)-6-(1H-imidazol-5-ylmethyl)-4,7-dioxo-3-propan-2-yl-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)-6-(1H-imidazol-5-ylmethyl)-4,7-dioxo-3-propan-2-yl-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)-6-(1H-imidazol-5-ylmethyl)-4,7-dioxo-3-propan-2-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate is CC(C)[C@H]1ON(C(=O)OCc2ccccc2)C2CN(CCC(N)=O)C(=O)[C@H](Cc3cnc[nH]3)N2C1=O.
What is the InChIKey of benzyl (3R,6S)-8-(3-amino-3-oxopropyl)-6-(1H-imidazol-5-ylmethyl)-4,7-dioxo-3-propan-2-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?
The InChIKey is ATYHOEFRWXNWKZ-MNBHBKLXSA-N. The full InChI is InChI=1S/C24H30N6O6/c1-15(2)21-23(33)29-18(10-17-11-26-14-27-17)22(32)28(9-8-19(25)31)12-20(29)30(36-21)24(34)35-13-16-6-4-3-5-7-16/h3-7,11,14-15,18,20-21H,8-10,12-13H2,1-2H3,(H2,25,31)(H,26,27)/t18-,20?,21+/m0/s1.
What are the key properties of benzyl (3R,6S)-8-(3-amino-3-oxopropyl)-6-(1H-imidazol-5-ylmethyl)-4,7-dioxo-3-propan-2-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?
benzyl (3R,6S)-8-(3-amino-3-oxopropyl)-6-(1H-imidazol-5-ylmethyl)-4,7-dioxo-3-propan-2-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate has a molecular weight of 498.54 g/mol, XLogP of 0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,6S)-8-(3-amino-3-oxopropyl)-6-(1H-imidazol-5-ylmethyl)-4,7-dioxo-3-propan-2-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate is sourced from PubChem (CID 170418674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).