(E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-[(E)-4-phenylbut-1-enyl]pyrrolidin-1-yl]hept-5-ene-1,4-dione;(E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-(4-phenylbutyl)pyrrolidin-1-yl]hept-5-ene-1,4-dione;2-[3-[(E)-4-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-2-oxopent-3-enyl]-2-oxoazepan-1-yl]-N-methyl-N-phenylacetamide

C94H122F6N4O19P6 — CID 158704307

IUPAC(E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-[(E)-4-phenylbut-1-enyl]pyrrolidin-1-yl]hept-5-ene-1,4-dione;(E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-(4-phenylbutyl)pyrrolidin-1-yl]hept-5-ene-1,4-dione;2-[3-[(E)-4-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-2-oxopent-3-enyl]-2-oxoazepan-1-yl]-N-methyl-N-phenylacetamide
SMILESCPOP(=O)(OO)C(F)(F)c1ccc(/C(C)=C/C(=O)CC2CCCCN(CC(=O)N(C)c3ccccc3)C2=O)cc1.CPOP(=O)(OO)C(F)(F)c1ccc(/C(C)=C/C(=O)C[C@H](C(=O)N2CCCC2/C=C/CCc2ccccc2)C(C)(C)C)cc1.CPOP(=O)(OO)C(F)(F)c1ccc(/C(C)=C/C(=O)C[C@H](C(=O)N2CCCC2CCCCc2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C33H45F2NO6P2.C33H43F2NO6P2.C28H34F2N2O7P2/c2*1-24(26-17-19-27(20-18-26)33(34,35)44(40,41-39)42-43-5)22-29(37)23-30(32(2,3)4)31(38)36-21-11-16-28(36)15-10-9-14-25-12-7-6-8-13-25;1-20(21-12-14-23(15-13-21)28(29,30)41(37,38-36)39-40-3)17-25(33)18-22-9-7-8-16-32(27(22)35)19-26(34)31(2)24-10-5-4-6-11-24/h6-8,12-13,17-20,22,28,30,39,43H,9-11,14-16,21,23H2,1-5H3;6-8,10,12-13,15,17-20,22,28,30,39,43H,9,11,14,16,21,23H2,1-5H3;4-6,10-15,17,22,36,40H,7-9,16,18-19H2,1-3H3/b24-22+;15-10+,24-22+;20-17+/t2*28?,30-,44?;/m11./s1
InChIKeyIHXRXDPHDXSLEX-APZBLIJWSA-N
MW1911.85 g/mol
LogP24.26
Rot. Bonds41

About (E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-[(E)-4-phenylbut-1-enyl]pyrrolidin-1-yl]hept-5-ene-1,4-dione;(E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-(4-phenylbutyl)pyrrolidin-1-yl]hept-5-ene-1,4-dione;2-[3-[(E)-4-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-2-oxopent-3-enyl]-2-oxoazepan-1-yl]-N-methyl-N-phenylacetamide

(E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-[(E)-4-phenylbut-1-enyl]pyrrolidin-1-yl]hept-5-ene-1,4-dione;(E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-(4-phenylbutyl)pyrrolidin-1-yl]hept-5-ene-1,4-dione;2-[3-[(E)-4-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-2-oxopent-3-enyl]-2-oxoazepan-1-yl]-N-methyl-N-phenylacetamide (PubChem CID 158704307) has the molecular formula C94H122F6N4O19P6 and a molecular weight of 1911.85 g/mol. Its IUPAC name is (E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-[(E)-4-phenylbut-1-enyl]pyrrolidin-1-yl]hept-5-ene-1,4-dione;(E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-(4-phenylbutyl)pyrrolidin-1-yl]hept-5-ene-1,4-dione;2-[3-[(E)-4-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-2-oxopent-3-enyl]-2-oxoazepan-1-yl]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name(E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-[(E)-4-phenylbut-1-enyl]pyrrolidin-1-yl]hept-5-ene-1,4-dione;(E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-(4-phenylbutyl)pyrrolidin-1-yl]hept-5-ene-1,4-dione;2-[3-[(E)-4-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-2-oxopent-3-enyl]-2-oxoazepan-1-yl]-N-methyl-N-phenylacetamide
PubChem CID158704307
Molecular FormulaC94H122F6N4O19P6
Molecular Weight1911.85 g/mol
Exact Mass1910.70
IUPAC Name(E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-[(E)-4-phenylbut-1-enyl]pyrrolidin-1-yl]hept-5-ene-1,4-dione;(E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-(4-phenylbutyl)pyrrolidin-1-yl]hept-5-ene-1,4-dione;2-[3-[(E)-4-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-2-oxopent-3-enyl]-2-oxoazepan-1-yl]-N-methyl-N-phenylacetamide
SMILESCPOP(=O)(OO)C(F)(F)c1ccc(/C(C)=C/C(=O)CC2CCCCN(CC(=O)N(C)c3ccccc3)C2=O)cc1.CPOP(=O)(OO)C(F)(F)c1ccc(/C(C)=C/C(=O)C[C@H](C(=O)N2CCCC2/C=C/CCc2ccccc2)C(C)(C)C)cc1.CPOP(=O)(OO)C(F)(F)c1ccc(/C(C)=C/C(=O)C[C@H](C(=O)N2CCCC2CCCCc2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C33H45F2NO6P2.C33H43F2NO6P2.C28H34F2N2O7P2/c2*1-24(26-17-19-27(20-18-26)33(34,35)44(40,41-39)42-43-5)22-29(37)23-30(32(2,3)4)31(38)36-21-11-16-28(36)15-10-9-14-25-12-7-6-8-13-25;1-20(21-12-14-23(15-13-21)28(29,30)41(37,38-36)39-40-3)17-25(33)18-22-9-7-8-16-32(27(22)35)19-26(34)31(2)24-10-5-4-6-11-24/h6-8,12-13,17-20,22,28,30,39,43H,9-11,14-16,21,23H2,1-5H3;6-8,10,12-13,15,17-20,22,28,30,39,43H,9,11,14,16,21,23H2,1-5H3;4-6,10-15,17,22,36,40H,7-9,16,18-19H2,1-3H3/b24-22+;15-10+,24-22+;20-17+/t2*28?,30-,44?;/m11./s1
InChIKeyIHXRXDPHDXSLEX-APZBLIJWSA-N
XLogP24.26
TPSA299.73 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds41
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001911.85
LogP ≤ 524.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-[(E)-4-phenylbut-1-enyl]pyrrolidin-1-yl]hept-5-ene-1,4-dione;(E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-(4-phenylbutyl)pyrrolidin-1-yl]hept-5-ene-1,4-dione;2-[3-[(E)-4-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-2-oxopent-3-enyl]-2-oxoazepan-1-yl]-N-methyl-N-phenylacetamide with MolForge

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Related Compounds

(E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-4-oxo-N-(2-oxo-1-phenylazepan-3-yl)hept-5-enamide;(E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[(2S)-2-[(E)-4-phenylbut-1-enyl]pyrrolidin-1-yl]hept-5-ene-1,4-dione;(E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[(2R)-2-(4-phenylbutyl)pyrrolidin-1-yl]hept-5-ene-1,4-dione;(2S)-11-[(E)-4-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-2-oxopent-3-enyl]-N-methyl-12-oxo-N-phenyl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;2-[3-[(E)-4-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-2-oxopent-3-enyl]-2-oxoazepan-1-yl]-N-methyl-N-phenylacetamide
CID 158574297
1-[(E,2S)-2-tert-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-N-methyl-N-phenylpyrrolidine-2-carboxamide
CID 158160062
(2S)-1-[(E)-2-tert-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-N-methyl-N-phenylpyrrolidine-2-carboxamide
CID 158160056
2-[(3S)-3-amino-2-oxoazepan-1-yl]-N-methyl-N-phenylacetamide
CID 155290574
N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-4-oxo-N-(2-phenylethyl)butanamide
CID 134423456
(2S)-1-(9-phenyl-2-propan-2-ylnonanoyl)pyrrolidine-2-carbaldehyde
CID 15712745
(2S)-1-(10-phenyl-2-propan-2-yldecanoyl)pyrrolidine-2-carbaldehyde
CID 15712746
1-[2-oxo-2-[(2R)-2-(3-phenylpropyl)pyrrolidin-1-yl]ethyl]pyrrolidin-2-one
CID 129393001
(2S)-1-(2-benzyl-6-phenylhexanoyl)pyrrolidine-2-carbaldehyde
CID 15712748
2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-methyl-N-phenylacetamide
CID 62467967
N-[1-[2-[[formyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)acetamide
CID 143577788
benzyl N-[[(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate
CID 96554000

Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-[(E)-4-phenylbut-1-enyl]pyrrolidin-1-yl]hept-5-ene-1,4-dione;(E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-(4-phenylbutyl)pyrrolidin-1-yl]hept-5-ene-1,4-dione;2-[3-[(E)-4-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-2-oxopent-3-enyl]-2-oxoazepan-1-yl]-N-methyl-N-phenylacetamide?
The IUPAC name of (E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-[(E)-4-phenylbut-1-enyl]pyrrolidin-1-yl]hept-5-ene-1,4-dione;(E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-(4-phenylbutyl)pyrrolidin-1-yl]hept-5-ene-1,4-dione;2-[3-[(E)-4-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-2-oxopent-3-enyl]-2-oxoazepan-1-yl]-N-methyl-N-phenylacetamide (CID 158704307) is (E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-[(E)-4-phenylbut-1-enyl]pyrrolidin-1-yl]hept-5-ene-1,4-dione;(E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-(4-phenylbutyl)pyrrolidin-1-yl]hept-5-ene-1,4-dione;2-[3-[(E)-4-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-2-oxopent-3-enyl]-2-oxoazepan-1-yl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for (E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-[(E)-4-phenylbut-1-enyl]pyrrolidin-1-yl]hept-5-ene-1,4-dione;(E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-(4-phenylbutyl)pyrrolidin-1-yl]hept-5-ene-1,4-dione;2-[3-[(E)-4-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-2-oxopent-3-enyl]-2-oxoazepan-1-yl]-N-methyl-N-phenylacetamide?
The canonical SMILES for (E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-[(E)-4-phenylbut-1-enyl]pyrrolidin-1-yl]hept-5-ene-1,4-dione;(E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-(4-phenylbutyl)pyrrolidin-1-yl]hept-5-ene-1,4-dione;2-[3-[(E)-4-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-2-oxopent-3-enyl]-2-oxoazepan-1-yl]-N-methyl-N-phenylacetamide is CPOP(=O)(OO)C(F)(F)c1ccc(/C(C)=C/C(=O)CC2CCCCN(CC(=O)N(C)c3ccccc3)C2=O)cc1.CPOP(=O)(OO)C(F)(F)c1ccc(/C(C)=C/C(=O)C[C@H](C(=O)N2CCCC2/C=C/CCc2ccccc2)C(C)(C)C)cc1.CPOP(=O)(OO)C(F)(F)c1ccc(/C(C)=C/C(=O)C[C@H](C(=O)N2CCCC2CCCCc2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of (E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-[(E)-4-phenylbut-1-enyl]pyrrolidin-1-yl]hept-5-ene-1,4-dione;(E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-(4-phenylbutyl)pyrrolidin-1-yl]hept-5-ene-1,4-dione;2-[3-[(E)-4-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-2-oxopent-3-enyl]-2-oxoazepan-1-yl]-N-methyl-N-phenylacetamide?
The InChIKey is IHXRXDPHDXSLEX-APZBLIJWSA-N. The full InChI is InChI=1S/C33H45F2NO6P2.C33H43F2NO6P2.C28H34F2N2O7P2/c2*1-24(26-17-19-27(20-18-26)33(34,35)44(40,41-39)42-43-5)22-29(37)23-30(32(2,3)4)31(38)36-21-11-16-28(36)15-10-9-14-25-12-7-6-8-13-25;1-20(21-12-14-23(15-13-21)28(29,30)41(37,38-36)39-40-3)17-25(33)18-22-9-7-8-16-32(27(22)35)19-26(34)31(2)24-10-5-4-6-11-24/h6-8,12-13,17-20,22,28,30,39,43H,9-11,14-16,21,23H2,1-5H3;6-8,10,12-13,15,17-20,22,28,30,39,43H,9,11,14,16,21,23H2,1-5H3;4-6,10-15,17,22,36,40H,7-9,16,18-19H2,1-3H3/b24-22+;15-10+,24-22+;20-17+/t2*28?,30-,44?;/m11./s1.
What are the key properties of (E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-[(E)-4-phenylbut-1-enyl]pyrrolidin-1-yl]hept-5-ene-1,4-dione;(E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-(4-phenylbutyl)pyrrolidin-1-yl]hept-5-ene-1,4-dione;2-[3-[(E)-4-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-2-oxopent-3-enyl]-2-oxoazepan-1-yl]-N-methyl-N-phenylacetamide?
(E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-[(E)-4-phenylbut-1-enyl]pyrrolidin-1-yl]hept-5-ene-1,4-dione;(E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-(4-phenylbutyl)pyrrolidin-1-yl]hept-5-ene-1,4-dione;2-[3-[(E)-4-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-2-oxopent-3-enyl]-2-oxoazepan-1-yl]-N-methyl-N-phenylacetamide has a molecular weight of 1911.85 g/mol, XLogP of 24.26, 41 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-[(E)-4-phenylbut-1-enyl]pyrrolidin-1-yl]hept-5-ene-1,4-dione;(E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-(4-phenylbutyl)pyrrolidin-1-yl]hept-5-ene-1,4-dione;2-[3-[(E)-4-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-2-oxopent-3-enyl]-2-oxoazepan-1-yl]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 158704307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).