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

C32H42N4O7 — CID 170355902

IUPAC6-[(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
SMILESCCCCC(C(=O)NCCc1ccccc1)N1CC2N(C(=O)O)OC(CC(C)C)C(=O)N2C(Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C32H42N4O7/c1-4-5-11-25(29(38)33-17-16-22-9-7-6-8-10-22)34-20-28-35(26(30(34)39)19-23-12-14-24(37)15-13-23)31(40)27(18-21(2)3)43-36(28)32(41)42/h6-10,12-15,21,25-28,37H,4-5,11,16-20H2,1-3H3,(H,33,38)(H,41,42)
InChIKeyYCJQVHIYZPLAPX-UHFFFAOYSA-N
MW594.71 g/mol
LogP3.56
Rot. Bonds12

About 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

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 (PubChem CID 170355902) has the molecular formula C32H42N4O7 and a molecular weight of 594.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID170355902
Molecular FormulaC32H42N4O7
Molecular Weight594.71 g/mol
Exact Mass594.31
IUPAC Name6-[(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
SMILESCCCCC(C(=O)NCCc1ccccc1)N1CC2N(C(=O)O)OC(CC(C)C)C(=O)N2C(Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C32H42N4O7/c1-4-5-11-25(29(38)33-17-16-22-9-7-6-8-10-22)34-20-28-35(26(30(34)39)19-23-12-14-24(37)15-13-23)31(40)27(18-21(2)3)43-36(28)32(41)42/h6-10,12-15,21,25-28,37H,4-5,11,16-20H2,1-3H3,(H,33,38)(H,41,42)
InChIKeyYCJQVHIYZPLAPX-UHFFFAOYSA-N
XLogP3.56
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.71
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(C(=O)NCCc1ccccc1)N1CC2N(C(=O)O)OC(CC(C)C)C(=O)N2C(Cc2ccc(O)cc2)C1=O.
What is the InChIKey of 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?
The InChIKey is YCJQVHIYZPLAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O7/c1-4-5-11-25(29(38)33-17-16-22-9-7-6-8-10-22)34-20-28-35(26(30(34)39)19-23-12-14-24(37)15-13-23)31(40)27(18-21(2)3)43-36(28)32(41)42/h6-10,12-15,21,25-28,37H,4-5,11,16-20H2,1-3H3,(H,33,38)(H,41,42).
What are the key properties of 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?
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 has a molecular weight of 594.71 g/mol, XLogP of 3.56, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170355902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).