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

C40H50N4O8 — CID 163240488

About 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

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 (PubChem CID 163240488) has the molecular formula C40H50N4O8 and a molecular weight of 714.86 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 163240488
• Molecular Formula: C40H50N4O8
• Molecular Weight: 714.86 g/mol
• Exact Mass: 714.36
• IUPAC Name: 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
• SMILES: CC(C)CCOC(=O)N1O[C@H](Cc2ccc(O)cc2)C(=O)N2C1CN([C@@H](CC(C)C)C(=O)NCCc1ccccc1)C(=O)[C@@H]2Cc1ccc(O)cc1
• InChI: InChI=1S/C40H50N4O8/c1-26(2)19-21-51-40(50)44-36-25-42(33(22-27(3)4)37(47)41-20-18-28-8-6-5-7-9-28)38(48)34(23-29-10-14-31(45)15-11-29)43(36)39(49)35(52-44)24-30-12-16-32(46)17-13-30/h5-17,26-27,33-36,45-46H,18-25H2,1-4H3,(H,41,47)/t33-,34-,35+,36?/m0/s1
• InChIKey: GPKTZPJPFDEHDG-BZBLFYBUSA-N
• XLogP: 4.82
• TPSA: 148.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.86
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)CCOC(=O)N1O[C@H](Cc2ccc(O)cc2)C(=O)N2C1CN([C@@H](CC(C)C)C(=O)NCCc1ccccc1)C(=O)[C@@H]2Cc1ccc(O)cc1.

What is the InChIKey of 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?

The InChIKey is GPKTZPJPFDEHDG-BZBLFYBUSA-N. The full InChI is InChI=1S/C40H50N4O8/c1-26(2)19-21-51-40(50)44-36-25-42(33(22-27(3)4)37(47)41-20-18-28-8-6-5-7-9-28)38(48)34(23-29-10-14-31(45)15-11-29)43(36)39(49)35(52-44)24-30-12-16-32(46)17-13-30/h5-17,26-27,33-36,45-46H,18-25H2,1-4H3,(H,41,47)/t33-,34-,35+,36?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 714.86 g/mol, XLogP of 4.82, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 163240488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).