(3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[3-(4-hydroxyphenyl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid

C35H40N4O8 — CID 170355952

IUPAC(3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[3-(4-hydroxyphenyl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid
SMILESCC(C)CCNC(=O)C(Cc1ccc(O)cc1)N1CC2N(C(=O)O)O[C@H](Cc3ccccc3)C(=O)N2[C@@H](Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C35H40N4O8/c1-22(2)16-17-36-32(42)28(18-24-8-12-26(40)13-9-24)37-21-31-38(29(33(37)43)19-25-10-14-27(41)15-11-25)34(44)30(47-39(31)35(45)46)20-23-6-4-3-5-7-23/h3-15,22,28-31,40-41H,16-21H2,1-2H3,(H,36,42)(H,45,46)/t28?,29-,30+,31?/m0/s1
InChIKeyQQPBFMLLIYHCIK-VBSOKNSTSA-N
MW644.73 g/mol
LogP3.32
Rot. Bonds11

About (3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[3-(4-hydroxyphenyl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid

(3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[3-(4-hydroxyphenyl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid (PubChem CID 170355952) has the molecular formula C35H40N4O8 and a molecular weight of 644.73 g/mol. Its IUPAC name is (3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[3-(4-hydroxyphenyl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[3-(4-hydroxyphenyl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid
PubChem CID170355952
Molecular FormulaC35H40N4O8
Molecular Weight644.73 g/mol
Exact Mass644.28
IUPAC Name(3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[3-(4-hydroxyphenyl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid
SMILESCC(C)CCNC(=O)C(Cc1ccc(O)cc1)N1CC2N(C(=O)O)O[C@H](Cc3ccccc3)C(=O)N2[C@@H](Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C35H40N4O8/c1-22(2)16-17-36-32(42)28(18-24-8-12-26(40)13-9-24)37-21-31-38(29(33(37)43)19-25-10-14-27(41)15-11-25)34(44)30(47-39(31)35(45)46)20-23-6-4-3-5-7-23/h3-15,22,28-31,40-41H,16-21H2,1-2H3,(H,36,42)(H,45,46)/t28?,29-,30+,31?/m0/s1
InChIKeyQQPBFMLLIYHCIK-VBSOKNSTSA-N
XLogP3.32
TPSA159.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.73
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[3-(4-hydroxyphenyl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid with MolForge

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Related Compounds

3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(2S)-1-(4-methylpentylamino)-1-oxohexan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid
CID 170355846
6-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-4,7-dioxo-8-[1-oxo-1-(2-phenylethylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid
CID 170355902
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
(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
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
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
5-benzyl-3-[4-(4-hydroxyphenyl)butan-2-yl]-1-methylimidazolidine-2,4-dione
CID 139010350
(2S)-2-amino-N-(3-methylbutyl)-3-phenylpropanamide
CID 10399143
(2S)-4-methyl-2-[(3R,6S)-3-methyl-6-(2-methylpropyl)-4,7-dioxo-1-(2-phenylethoxycarbonyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pentanoic acid
CID 170418570
N-[2-(4-hydroxyphenyl)ethyl]-2-[3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-4-methylpentanamide
CID 54270593
(6S,9aR)-6-[(4-hydroxyphenyl)methyl]-8-[(1R)-1-phenylethyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
CID 123637052
(6S,9aS)-N-benzyl-8-[(1R)-1-[4-fluoro-3-[methyl(propan-2-yl)amino]phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887846

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[3-(4-hydroxyphenyl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid?
The IUPAC name of (3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[3-(4-hydroxyphenyl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid (CID 170355952) is (3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[3-(4-hydroxyphenyl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid.
What is the SMILES notation for (3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[3-(4-hydroxyphenyl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid?
The canonical SMILES for (3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[3-(4-hydroxyphenyl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid is CC(C)CCNC(=O)C(Cc1ccc(O)cc1)N1CC2N(C(=O)O)O[C@H](Cc3ccccc3)C(=O)N2[C@@H](Cc2ccc(O)cc2)C1=O.
What is the InChIKey of (3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[3-(4-hydroxyphenyl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid?
The InChIKey is QQPBFMLLIYHCIK-VBSOKNSTSA-N. The full InChI is InChI=1S/C35H40N4O8/c1-22(2)16-17-36-32(42)28(18-24-8-12-26(40)13-9-24)37-21-31-38(29(33(37)43)19-25-10-14-27(41)15-11-25)34(44)30(47-39(31)35(45)46)20-23-6-4-3-5-7-23/h3-15,22,28-31,40-41H,16-21H2,1-2H3,(H,36,42)(H,45,46)/t28?,29-,30+,31?/m0/s1.
What are the key properties of (3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[3-(4-hydroxyphenyl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid?
(3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[3-(4-hydroxyphenyl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid has a molecular weight of 644.73 g/mol, XLogP of 3.32, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[3-(4-hydroxyphenyl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid is sourced from PubChem (CID 170355952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).