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

C35H39N5O7 — CID 170419904

IUPAC2-phenylethyl (3R,6S)-8-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6-benzyl-3-methyl-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
SMILESC[C@H]1ON(C(=O)OCCc2ccccc2)C2CN([C@@H](Cc3ccccc3)C(=O)NCCC(N)=O)C(=O)[C@H](Cc3ccccc3)N2C1=O
InChIInChI=1S/C35H39N5O7/c1-24-33(43)39-29(22-27-15-9-4-10-16-27)34(44)38(28(21-26-13-7-3-8-14-26)32(42)37-19-17-30(36)41)23-31(39)40(47-24)35(45)46-20-18-25-11-5-2-6-12-25/h2-16,24,28-29,31H,17-23H2,1H3,(H2,36,41)(H,37,42)/t24-,28+,29+,31?/m1/s1
InChIKeyUIDLTNCHGRRJNG-MCRRFMDLSA-N
MW641.73 g/mol
LogP2.21
Rot. Bonds12

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

2-phenylethyl (3R,6S)-8-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6-benzyl-3-methyl-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate (PubChem CID 170419904) has the molecular formula C35H39N5O7 and a molecular weight of 641.73 g/mol. Its IUPAC name is 2-phenylethyl (3R,6S)-8-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6-benzyl-3-methyl-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate.

Molecular Properties

Compound Name2-phenylethyl (3R,6S)-8-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6-benzyl-3-methyl-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
PubChem CID170419904
Molecular FormulaC35H39N5O7
Molecular Weight641.73 g/mol
Exact Mass641.28
IUPAC Name2-phenylethyl (3R,6S)-8-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6-benzyl-3-methyl-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
SMILESC[C@H]1ON(C(=O)OCCc2ccccc2)C2CN([C@@H](Cc3ccccc3)C(=O)NCCC(N)=O)C(=O)[C@H](Cc3ccccc3)N2C1=O
InChIInChI=1S/C35H39N5O7/c1-24-33(43)39-29(22-27-15-9-4-10-16-27)34(44)38(28(21-26-13-7-3-8-14-26)32(42)37-19-17-30(36)41)23-31(39)40(47-24)35(45)46-20-18-25-11-5-2-6-12-25/h2-16,24,28-29,31H,17-23H2,1H3,(H2,36,41)(H,37,42)/t24-,28+,29+,31?/m1/s1
InChIKeyUIDLTNCHGRRJNG-MCRRFMDLSA-N
XLogP2.21
TPSA151.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.73
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-phenylethyl (3R,6S)-8-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6-benzyl-3-methyl-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate with MolForge

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Related Compounds

2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59679122
3-Benzyl-4,7-dioxo-6,8,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide
CID 67449201
morpholinocarbonyl-Ac6c-bAla(2S-OH,3S-Bu)-Phe-OMe.H-bAla(2S-OH,3S-Bu)-Phe-OMe.morpholinocarbonyl-Ac6c-OH
CID 157766563
methyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]heptanoyl]amino]-3-phenylpropanoate;methyl (2R)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate
CID 158235930
methyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]heptanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate
CID 158235931
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
pentyl (3R,6S)-6-[(4-hydroxyphenyl)methyl]-8-[(2S)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
CID 163240257
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
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
benzyl 8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate;butan-1-amine
CID 163240323
(3R,6S)-6-(3-amino-3-oxopropyl)-3-benzyl-8-(3,3-diphenylpropyl)-N-hexyl-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxamide
CID 163240331
benzyl (3R,6S)-8-(3-amino-3-oxopropyl)-3,6-bis(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
CID 163240336

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (3R,6S)-8-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6-benzyl-3-methyl-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)-8-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6-benzyl-3-methyl-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate (CID 170419904) is 2-phenylethyl (3R,6S)-8-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6-benzyl-3-methyl-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)-8-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6-benzyl-3-methyl-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)-8-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6-benzyl-3-methyl-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate is C[C@H]1ON(C(=O)OCCc2ccccc2)C2CN([C@@H](Cc3ccccc3)C(=O)NCCC(N)=O)C(=O)[C@H](Cc3ccccc3)N2C1=O.
What is the InChIKey of 2-phenylethyl (3R,6S)-8-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6-benzyl-3-methyl-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?
The InChIKey is UIDLTNCHGRRJNG-MCRRFMDLSA-N. The full InChI is InChI=1S/C35H39N5O7/c1-24-33(43)39-29(22-27-15-9-4-10-16-27)34(44)38(28(21-26-13-7-3-8-14-26)32(42)37-19-17-30(36)41)23-31(39)40(47-24)35(45)46-20-18-25-11-5-2-6-12-25/h2-16,24,28-29,31H,17-23H2,1H3,(H2,36,41)(H,37,42)/t24-,28+,29+,31?/m1/s1.
What are the key properties of 2-phenylethyl (3R,6S)-8-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6-benzyl-3-methyl-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?
2-phenylethyl (3R,6S)-8-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6-benzyl-3-methyl-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate has a molecular weight of 641.73 g/mol, XLogP of 2.21, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (3R,6S)-8-[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-6-benzyl-3-methyl-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate is sourced from PubChem (CID 170419904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).