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

C37H52N4O7 — CID 163240257

IUPACpentyl (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
SMILESCCCCCOC(=O)N1O[C@H](CC(C)C)C(=O)N2C1CN([C@@H](Cc1ccccc1)C(=O)NCCC(C)C)C(=O)[C@@H]2Cc1ccc(O)cc1
InChIInChI=1S/C37H52N4O7/c1-6-7-11-20-47-37(46)41-33-24-39(30(22-27-12-9-8-10-13-27)34(43)38-19-18-25(2)3)35(44)31(23-28-14-16-29(42)17-15-28)40(33)36(45)32(48-41)21-26(4)5/h8-10,12-17,25-26,30-33,42H,6-7,11,18-24H2,1-5H3,(H,38,43)/t30-,31-,32+,33?/m0/s1
InChIKeyCWRFQDYAUGJWSF-HBJVCUMASA-N
MW664.84 g/mol
LogP5.06
Rot. Bonds15

About 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

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 (PubChem CID 163240257) has the molecular formula C37H52N4O7 and a molecular weight of 664.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepentyl (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
PubChem CID163240257
Molecular FormulaC37H52N4O7
Molecular Weight664.84 g/mol
Exact Mass664.38
IUPAC Namepentyl (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
SMILESCCCCCOC(=O)N1O[C@H](CC(C)C)C(=O)N2C1CN([C@@H](Cc1ccccc1)C(=O)NCCC(C)C)C(=O)[C@@H]2Cc1ccc(O)cc1
InChIInChI=1S/C37H52N4O7/c1-6-7-11-20-47-37(46)41-33-24-39(30(22-27-12-9-8-10-13-27)34(43)38-19-18-25(2)3)35(44)31(23-28-14-16-29(42)17-15-28)40(33)36(45)32(48-41)21-26(4)5/h8-10,12-17,25-26,30-33,42H,6-7,11,18-24H2,1-5H3,(H,38,43)/t30-,31-,32+,33?/m0/s1
InChIKeyCWRFQDYAUGJWSF-HBJVCUMASA-N
XLogP5.06
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.84
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCOC(=O)N1O[C@H](CC(C)C)C(=O)N2C1CN([C@@H](Cc1ccccc1)C(=O)NCCC(C)C)C(=O)[C@@H]2Cc1ccc(O)cc1.
What is the InChIKey of 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?
The InChIKey is CWRFQDYAUGJWSF-HBJVCUMASA-N. The full InChI is InChI=1S/C37H52N4O7/c1-6-7-11-20-47-37(46)41-33-24-39(30(22-27-12-9-8-10-13-27)34(43)38-19-18-25(2)3)35(44)31(23-28-14-16-29(42)17-15-28)40(33)36(45)32(48-41)21-26(4)5/h8-10,12-17,25-26,30-33,42H,6-7,11,18-24H2,1-5H3,(H,38,43)/t30-,31-,32+,33?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 664.84 g/mol, XLogP of 5.06, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163240257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).