2-phenylethyl (3R,6S)-6-(3-amino-3-oxopropyl)-3-(2-methylpropyl)-4,7-dioxo-8-[(2S)-1-oxo-1-(3-phenylpropylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate

C37H51N5O7 — CID 163240283

IUPAC2-phenylethyl (3R,6S)-6-(3-amino-3-oxopropyl)-3-(2-methylpropyl)-4,7-dioxo-8-[(2S)-1-oxo-1-(3-phenylpropylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
SMILESCCCCC(C(=O)NCCCc1ccccc1)N1CC2N(C(=O)OCCc3ccccc3)O[C@H](CC(C)C)C(=O)N2[C@@H](CCC(N)=O)C1=O
InChIInChI=1S/C37H51N5O7/c1-4-5-18-29(34(44)39-22-12-17-27-13-8-6-9-14-27)40-25-33-41(30(35(40)45)19-20-32(38)43)36(46)31(24-26(2)3)49-42(33)37(47)48-23-21-28-15-10-7-11-16-28/h6-11,13-16,26,29-31,33H,4-5,12,17-25H2,1-3H3,(H2,38,43)(H,39,44)/t29?,30-,31+,33?/m0/s1
InChIKeyCLFKJSWLUNINCP-QZYSTNTHSA-N
MW677.84 g/mol
LogP3.97
Rot. Bonds17

About 2-phenylethyl (3R,6S)-6-(3-amino-3-oxopropyl)-3-(2-methylpropyl)-4,7-dioxo-8-[(2S)-1-oxo-1-(3-phenylpropylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate

2-phenylethyl (3R,6S)-6-(3-amino-3-oxopropyl)-3-(2-methylpropyl)-4,7-dioxo-8-[(2S)-1-oxo-1-(3-phenylpropylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate (PubChem CID 163240283) has the molecular formula C37H51N5O7 and a molecular weight of 677.84 g/mol. Its IUPAC name is 2-phenylethyl (3R,6S)-6-(3-amino-3-oxopropyl)-3-(2-methylpropyl)-4,7-dioxo-8-[(2S)-1-oxo-1-(3-phenylpropylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate.

Molecular Properties

Compound Name2-phenylethyl (3R,6S)-6-(3-amino-3-oxopropyl)-3-(2-methylpropyl)-4,7-dioxo-8-[(2S)-1-oxo-1-(3-phenylpropylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
PubChem CID163240283
Molecular FormulaC37H51N5O7
Molecular Weight677.84 g/mol
Exact Mass677.38
IUPAC Name2-phenylethyl (3R,6S)-6-(3-amino-3-oxopropyl)-3-(2-methylpropyl)-4,7-dioxo-8-[(2S)-1-oxo-1-(3-phenylpropylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
SMILESCCCCC(C(=O)NCCCc1ccccc1)N1CC2N(C(=O)OCCc3ccccc3)O[C@H](CC(C)C)C(=O)N2[C@@H](CCC(N)=O)C1=O
InChIInChI=1S/C37H51N5O7/c1-4-5-18-29(34(44)39-22-12-17-27-13-8-6-9-14-27)40-25-33-41(30(35(40)45)19-20-32(38)43)36(46)31(24-26(2)3)49-42(33)37(47)48-23-21-28-15-10-7-11-16-28/h6-11,13-16,26,29-31,33H,4-5,12,17-25H2,1-3H3,(H2,38,43)(H,39,44)/t29?,30-,31+,33?/m0/s1
InChIKeyCLFKJSWLUNINCP-QZYSTNTHSA-N
XLogP3.97
TPSA151.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.84
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-phenylethyl (3R,6S)-6-(3-amino-3-oxopropyl)-3-(2-methylpropyl)-4,7-dioxo-8-[(2S)-1-oxo-1-(3-phenylpropylamino)hexan-2-yl]-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)-6-(3-amino-3-oxopropyl)-3-(2-methylpropyl)-4,7-dioxo-8-[(2S)-1-oxo-1-(3-phenylpropylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?
The IUPAC name of 2-phenylethyl (3R,6S)-6-(3-amino-3-oxopropyl)-3-(2-methylpropyl)-4,7-dioxo-8-[(2S)-1-oxo-1-(3-phenylpropylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate (CID 163240283) is 2-phenylethyl (3R,6S)-6-(3-amino-3-oxopropyl)-3-(2-methylpropyl)-4,7-dioxo-8-[(2S)-1-oxo-1-(3-phenylpropylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate.
What is the SMILES notation for 2-phenylethyl (3R,6S)-6-(3-amino-3-oxopropyl)-3-(2-methylpropyl)-4,7-dioxo-8-[(2S)-1-oxo-1-(3-phenylpropylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?
The canonical SMILES for 2-phenylethyl (3R,6S)-6-(3-amino-3-oxopropyl)-3-(2-methylpropyl)-4,7-dioxo-8-[(2S)-1-oxo-1-(3-phenylpropylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate is CCCCC(C(=O)NCCCc1ccccc1)N1CC2N(C(=O)OCCc3ccccc3)O[C@H](CC(C)C)C(=O)N2[C@@H](CCC(N)=O)C1=O.
What is the InChIKey of 2-phenylethyl (3R,6S)-6-(3-amino-3-oxopropyl)-3-(2-methylpropyl)-4,7-dioxo-8-[(2S)-1-oxo-1-(3-phenylpropylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?
The InChIKey is CLFKJSWLUNINCP-QZYSTNTHSA-N. The full InChI is InChI=1S/C37H51N5O7/c1-4-5-18-29(34(44)39-22-12-17-27-13-8-6-9-14-27)40-25-33-41(30(35(40)45)19-20-32(38)43)36(46)31(24-26(2)3)49-42(33)37(47)48-23-21-28-15-10-7-11-16-28/h6-11,13-16,26,29-31,33H,4-5,12,17-25H2,1-3H3,(H2,38,43)(H,39,44)/t29?,30-,31+,33?/m0/s1.
What are the key properties of 2-phenylethyl (3R,6S)-6-(3-amino-3-oxopropyl)-3-(2-methylpropyl)-4,7-dioxo-8-[(2S)-1-oxo-1-(3-phenylpropylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?
2-phenylethyl (3R,6S)-6-(3-amino-3-oxopropyl)-3-(2-methylpropyl)-4,7-dioxo-8-[(2S)-1-oxo-1-(3-phenylpropylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate has a molecular weight of 677.84 g/mol, XLogP of 3.97, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (3R,6S)-6-(3-amino-3-oxopropyl)-3-(2-methylpropyl)-4,7-dioxo-8-[(2S)-1-oxo-1-(3-phenylpropylamino)hexan-2-yl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate is sourced from PubChem (CID 163240283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).