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

C31H31N3O7 — CID 170355883

IUPAC3-[(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
SMILESO=C(O)CCN1CC2N(C(=O)OCc3ccccc3)O[C@@H](Cc3ccccc3)C(=O)N2[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C31H31N3O7/c35-28(36)16-17-32-20-27-33(25(29(32)37)18-22-10-4-1-5-11-22)30(38)26(19-23-12-6-2-7-13-23)41-34(27)31(39)40-21-24-14-8-3-9-15-24/h1-15,25-27H,16-21H2,(H,35,36)/t25-,26-,27?/m0/s1
InChIKeySCNJOBACQZXEPE-TXIPYEPDSA-N
MW557.60 g/mol
LogP3.26
Rot. Bonds9

About 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

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 (PubChem CID 170355883) has the molecular formula C31H31N3O7 and a molecular weight of 557.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID170355883
Molecular FormulaC31H31N3O7
Molecular Weight557.60 g/mol
Exact Mass557.22
IUPAC Name3-[(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
SMILESO=C(O)CCN1CC2N(C(=O)OCc3ccccc3)O[C@@H](Cc3ccccc3)C(=O)N2[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C31H31N3O7/c35-28(36)16-17-32-20-27-33(25(29(32)37)18-22-10-4-1-5-11-22)30(38)26(19-23-12-6-2-7-13-23)41-34(27)31(39)40-21-24-14-8-3-9-15-24/h1-15,25-27H,16-21H2,(H,35,36)/t25-,26-,27?/m0/s1
InChIKeySCNJOBACQZXEPE-TXIPYEPDSA-N
XLogP3.26
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.60
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
(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
3-methylbutyl (3R,6S)-3,6-bis[(4-hydroxyphenyl)methyl]-8-[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
CID 163240488
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)-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-[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
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
benzyl (2R)-2,4-dibenzyl-3-oxopiperazine-1-carboxylate
CID 101170964
(6S,9aS)-N,6-dibenzyl-2-methyl-4,7-dioxo-8-(2-phenylmethoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889110
3-[(2S,5S,8aS)-5-benzyl-1-(4-chlorophenyl)sulfonyl-7-(3-hydroxybut-3-enyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-2-yl]propanoic acid
CID 59894501
benzyl (2R)-2-benzyl-3-oxoazetidine-1-carboxylate
CID 101153820

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CCN1CC2N(C(=O)OCc3ccccc3)O[C@@H](Cc3ccccc3)C(=O)N2[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of 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?
The InChIKey is SCNJOBACQZXEPE-TXIPYEPDSA-N. The full InChI is InChI=1S/C31H31N3O7/c35-28(36)16-17-32-20-27-33(25(29(32)37)18-22-10-4-1-5-11-22)30(38)26(19-23-12-6-2-7-13-23)41-34(27)31(39)40-21-24-14-8-3-9-15-24/h1-15,25-27H,16-21H2,(H,35,36)/t25-,26-,27?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 557.60 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170355883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).