(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

C158H196F10N8O33P10 — CID 158574297

IUPAC(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
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)CC2CCc3cccc4c3N(C2=O)[C@H](C(=O)N(C)c2ccccc2)C4)cc1.CPOP(=O)(OO)C(F)(F)c1ccc(/C(C)=C/C(=O)C[C@H](C(=O)N2CCC[C@H]2/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)N2CCC[C@H]2CCCCc2ccccc2)C(C)(C)C)cc1.CPOP(=O)(OO)C(F)(F)c1ccc(/C(C)=C/C(=O)C[C@H](C(=O)NC2CCCCN(c3ccccc3)C2=O)C(C)(C)C)cc1
InChIInChI=1S/C33H34F2N2O7P2.C33H45F2NO6P2.C33H43F2NO6P2.C31H40F2N2O7P2.C28H34F2N2O7P2/c1-21(22-14-16-26(17-15-22)33(34,35)46(42,43-41)44-45-3)18-28(38)19-25-13-12-23-8-7-9-24-20-29(37(30(23)24)31(25)39)32(40)36(2)27-10-5-4-6-11-27;2*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;1-21(22-14-16-23(17-15-22)31(32,33)44(40,41-39)42-43-5)19-25(36)20-26(30(2,3)4)28(37)34-27-13-9-10-18-35(29(27)38)24-11-7-6-8-12-24;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/h4-11,14-18,25,29,41,45H,12-13,19-20H2,1-3H3;6-8,12-13,17-20,22,28,30,39,43H,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;6-8,11-12,14-17,19,26-27,39,43H,9-10,13,18,20H2,1-5H3,(H,34,37);4-6,10-15,17,22,36,40H,7-9,16,18-19H2,1-3H3/b21-18+;24-22+;15-10+,24-22+;21-19+;20-17+/t25?,29-,46?;2*28-,30-,44?;26-,27?,44?;/m0111./s1
InChIKeyHSLVGGIUQSOGNC-BSAIYPGOSA-N
MW3235.05 g/mol
LogP38.85
Rot. Bonds64

About (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

(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 (PubChem CID 158574297) has the molecular formula C158H196F10N8O33P10 and a molecular weight of 3235.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158574297
Molecular FormulaC158H196F10N8O33P10
Molecular Weight3235.05 g/mol
Exact Mass3233.11
IUPAC Name(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
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)CC2CCc3cccc4c3N(C2=O)[C@H](C(=O)N(C)c2ccccc2)C4)cc1.CPOP(=O)(OO)C(F)(F)c1ccc(/C(C)=C/C(=O)C[C@H](C(=O)N2CCC[C@H]2/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)N2CCC[C@H]2CCCCc2ccccc2)C(C)(C)C)cc1.CPOP(=O)(OO)C(F)(F)c1ccc(/C(C)=C/C(=O)C[C@H](C(=O)NC2CCCCN(c3ccccc3)C2=O)C(C)(C)C)cc1
InChIInChI=1S/C33H34F2N2O7P2.C33H45F2NO6P2.C33H43F2NO6P2.C31H40F2N2O7P2.C28H34F2N2O7P2/c1-21(22-14-16-26(17-15-22)33(34,35)46(42,43-41)44-45-3)18-28(38)19-25-13-12-23-8-7-9-24-20-29(37(30(23)24)31(25)39)32(40)36(2)27-10-5-4-6-11-27;2*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;1-21(22-14-16-23(17-15-22)31(32,33)44(40,41-39)42-43-5)19-25(36)20-26(30(2,3)4)28(37)34-27-13-9-10-18-35(29(27)38)24-11-7-6-8-12-24;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/h4-11,14-18,25,29,41,45H,12-13,19-20H2,1-3H3;6-8,12-13,17-20,22,28,30,39,43H,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;6-8,11-12,14-17,19,26-27,39,43H,9-10,13,18,20H2,1-5H3,(H,34,37);4-6,10-15,17,22,36,40H,7-9,16,18-19H2,1-3H3/b21-18+;24-22+;15-10+,24-22+;21-19+;20-17+/t25?,29-,46?;2*28-,30-,44?;26-,27?,44?;/m0111./s1
InChIKeyHSLVGGIUQSOGNC-BSAIYPGOSA-N
XLogP38.85
TPSA535.42 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds64
Heavy Atoms219
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003235.05
LogP ≤ 538.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1033

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]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)CC2CCc3cccc4c3N(C2=O)[C@H](C(=O)N(C)c2ccccc2)C4)cc1.CPOP(=O)(OO)C(F)(F)c1ccc(/C(C)=C/C(=O)C[C@H](C(=O)N2CCC[C@H]2/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)N2CCC[C@H]2CCCCc2ccccc2)C(C)(C)C)cc1.CPOP(=O)(OO)C(F)(F)c1ccc(/C(C)=C/C(=O)C[C@H](C(=O)NC2CCCCN(c3ccccc3)C2=O)C(C)(C)C)cc1.
What is the InChIKey of (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?
The InChIKey is HSLVGGIUQSOGNC-BSAIYPGOSA-N. The full InChI is InChI=1S/C33H34F2N2O7P2.C33H45F2NO6P2.C33H43F2NO6P2.C31H40F2N2O7P2.C28H34F2N2O7P2/c1-21(22-14-16-26(17-15-22)33(34,35)46(42,43-41)44-45-3)18-28(38)19-25-13-12-23-8-7-9-24-20-29(37(30(23)24)31(25)39)32(40)36(2)27-10-5-4-6-11-27;2*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;1-21(22-14-16-23(17-15-22)31(32,33)44(40,41-39)42-43-5)19-25(36)20-26(30(2,3)4)28(37)34-27-13-9-10-18-35(29(27)38)24-11-7-6-8-12-24;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/h4-11,14-18,25,29,41,45H,12-13,19-20H2,1-3H3;6-8,12-13,17-20,22,28,30,39,43H,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;6-8,11-12,14-17,19,26-27,39,43H,9-10,13,18,20H2,1-5H3,(H,34,37);4-6,10-15,17,22,36,40H,7-9,16,18-19H2,1-3H3/b21-18+;24-22+;15-10+,24-22+;21-19+;20-17+/t25?,29-,46?;2*28-,30-,44?;26-,27?,44?;/m0111./s1.
What are the key properties of (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?
(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 has a molecular weight of 3235.05 g/mol, XLogP of 38.85, 64 rotatable bonds, 6 hydrogen bond donors, and 33 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]-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 is sourced from PubChem (CID 158574297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).