2-(4-hydroxyphenyl)ethyl (6S)-3,6-bis[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-[(2S)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate

C43H48N4O9 — CID 163240282

About 2-(4-hydroxyphenyl)ethyl (6S)-3,6-bis[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-[(2S)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate

2-(4-hydroxyphenyl)ethyl (6S)-3,6-bis[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-[(2S)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate (PubChem CID 163240282) has the molecular formula C43H48N4O9 and a molecular weight of 764.88 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)ethyl (6S)-3,6-bis[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-[(2S)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate.

Molecular Properties

• Compound Name: 2-(4-hydroxyphenyl)ethyl (6S)-3,6-bis[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-[(2S)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
• PubChem CID: 163240282
• Molecular Formula: C43H48N4O9
• Molecular Weight: 764.88 g/mol
• Exact Mass: 764.34
• IUPAC Name: 2-(4-hydroxyphenyl)ethyl (6S)-3,6-bis[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-[(2S)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
• SMILES: CCCCC(C(=O)NCCc1ccccc1)N1CC2N(C(=O)OCCc3ccc(O)cc3)OC(Cc3ccc(O)cc3)C(=O)N2[C@@H](Cc2ccc(O)cc2)C1=O
• InChI: InChI=1S/C43H48N4O9/c1-2-3-9-36(40(51)44-24-22-29-7-5-4-6-8-29)45-28-39-46(37(41(45)52)26-31-12-18-34(49)19-13-31)42(53)38(27-32-14-20-35(50)21-15-32)56-47(39)43(54)55-25-23-30-10-16-33(48)17-11-30/h4-8,10-21,36-39,48-50H,2-3,9,22-28H2,1H3,(H,44,51)/t36?,37-,38?,39?/m0/s1
• InChIKey: CWPJLSINPWCLTD-QUHPHGBLSA-N
• XLogP: 4.87
• TPSA: 169.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.88
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)ethyl (6S)-3,6-bis[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-[(2S)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?

The IUPAC name of 2-(4-hydroxyphenyl)ethyl (6S)-3,6-bis[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-[(2S)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate (CID 163240282) is 2-(4-hydroxyphenyl)ethyl (6S)-3,6-bis[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-[(2S)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate.

What is the SMILES notation for 2-(4-hydroxyphenyl)ethyl (6S)-3,6-bis[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-[(2S)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?

The canonical SMILES for 2-(4-hydroxyphenyl)ethyl (6S)-3,6-bis[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-[(2S)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate is CCCCC(C(=O)NCCc1ccccc1)N1CC2N(C(=O)OCCc3ccc(O)cc3)OC(Cc3ccc(O)cc3)C(=O)N2[C@@H](Cc2ccc(O)cc2)C1=O.

What is the InChIKey of 2-(4-hydroxyphenyl)ethyl (6S)-3,6-bis[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-[(2S)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?

The InChIKey is CWPJLSINPWCLTD-QUHPHGBLSA-N. The full InChI is InChI=1S/C43H48N4O9/c1-2-3-9-36(40(51)44-24-22-29-7-5-4-6-8-29)45-28-39-46(37(41(45)52)26-31-12-18-34(49)19-13-31)42(53)38(27-32-14-20-35(50)21-15-32)56-47(39)43(54)55-25-23-30-10-16-33(48)17-11-30/h4-8,10-21,36-39,48-50H,2-3,9,22-28H2,1H3,(H,44,51)/t36?,37-,38?,39?/m0/s1.

What are the key properties of 2-(4-hydroxyphenyl)ethyl (6S)-3,6-bis[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-[(2S)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?

2-(4-hydroxyphenyl)ethyl (6S)-3,6-bis[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-[(2S)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate has a molecular weight of 764.88 g/mol, XLogP of 4.87, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-hydroxyphenyl)ethyl (6S)-3,6-bis[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-[(2S)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate is sourced from PubChem (CID 163240282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).