2-phenylethyl (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

C43H48N4O8 — CID 163240229

IUPAC2-phenylethyl (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
SMILESCC(C)C[C@@H](C(=O)NCCc1ccccc1)N1CC2N(C(=O)OCCc3ccccc3)O[C@H](Cc3ccc(O)cc3)C(=O)N2[C@@H](Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C43H48N4O8/c1-29(2)25-36(40(50)44-23-21-30-9-5-3-6-10-30)45-28-39-46(37(41(45)51)26-32-13-17-34(48)18-14-32)42(52)38(27-33-15-19-35(49)20-16-33)55-47(39)43(53)54-24-22-31-11-7-4-8-12-31/h3-20,29,36-39,48-49H,21-28H2,1-2H3,(H,44,50)/t36-,37-,38+,39?/m0/s1
InChIKeyZJQLCKQXFJDALX-SPCGUKCYSA-N
MW748.88 g/mol
LogP5.02
Rot. Bonds14

About 2-phenylethyl (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

2-phenylethyl (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 163240229) has the molecular formula C43H48N4O8 and a molecular weight of 748.88 g/mol. Its IUPAC name is 2-phenylethyl (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 Name2-phenylethyl (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 CID163240229
Molecular FormulaC43H48N4O8
Molecular Weight748.88 g/mol
Exact Mass748.35
IUPAC Name2-phenylethyl (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
SMILESCC(C)C[C@@H](C(=O)NCCc1ccccc1)N1CC2N(C(=O)OCCc3ccccc3)O[C@H](Cc3ccc(O)cc3)C(=O)N2[C@@H](Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C43H48N4O8/c1-29(2)25-36(40(50)44-23-21-30-9-5-3-6-10-30)45-28-39-46(37(41(45)51)26-32-13-17-34(48)18-14-32)42(52)38(27-33-15-19-35(49)20-16-33)55-47(39)43(53)54-24-22-31-11-7-4-8-12-31/h3-20,29,36-39,48-49H,21-28H2,1-2H3,(H,44,50)/t36-,37-,38+,39?/m0/s1
InChIKeyZJQLCKQXFJDALX-SPCGUKCYSA-N
XLogP5.02
TPSA148.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.88
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-phenylethyl (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (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 2-phenylethyl (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 163240229) is 2-phenylethyl (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 2-phenylethyl (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 2-phenylethyl (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)C[C@@H](C(=O)NCCc1ccccc1)N1CC2N(C(=O)OCCc3ccccc3)O[C@H](Cc3ccc(O)cc3)C(=O)N2[C@@H](Cc2ccc(O)cc2)C1=O.
What is the InChIKey of 2-phenylethyl (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 ZJQLCKQXFJDALX-SPCGUKCYSA-N. The full InChI is InChI=1S/C43H48N4O8/c1-29(2)25-36(40(50)44-23-21-30-9-5-3-6-10-30)45-28-39-46(37(41(45)51)26-32-13-17-34(48)18-14-32)42(52)38(27-33-15-19-35(49)20-16-33)55-47(39)43(53)54-24-22-31-11-7-4-8-12-31/h3-20,29,36-39,48-49H,21-28H2,1-2H3,(H,44,50)/t36-,37-,38+,39?/m0/s1.
What are the key properties of 2-phenylethyl (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?
2-phenylethyl (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 748.88 g/mol, XLogP of 5.02, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (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 163240229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).