N-[(3S,6R)-6-(1,3-benzothiazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S,6R)-6-(1,3-benzoxazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide;5,5,5-trifluoro-N-[(3S,6R)-6-(1-methylbenzimidazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]pentanamide

C150H172F12N18O17S — CID 162239141

IUPACN-[(3S,6R)-6-(1,3-benzothiazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S,6R)-6-(1,3-benzoxazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide;5,5,5-trifluoro-N-[(3S,6R)-6-(1-methylbenzimidazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]pentanamide
SMILESC[C@H](CC(=O)[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)NC(=O)CCCC(F)(F)F)c1nc2ccccc2n1C.C[C@H](CC(=O)[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)NC(=O)CCCC(F)(F)F)c1nc2ccccc2o1.C[C@H](CC(=O)[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)NC(=O)CCCC(F)(F)F)c1nc2ccccc2s1.C[C@H](CC(=O)[C@H](CC(=O)N1CCC[C@H]1c1ccccc1)NC(=O)C1CC2(COC2)C1)c1nc2c(F)cccc2[nH]1.Cc1cccc2[nH]c(C3(CC(=O)[C@H](CC(=O)N4CCCC4C4CC4)NC(=O)C4CC5(C4)CC(F)(F)C5)CC3)nc12
InChIInChI=1S/C31H38F2N4O3.C31H35FN4O4.C30H35F3N4O3.C29H32F3N3O4.C29H32F3N3O3S/c1-18-4-2-5-21-26(18)36-28(35-21)30(9-10-30)15-24(38)22(12-25(39)37-11-3-6-23(37)19-7-8-19)34-27(40)20-13-29(14-20)16-31(32,33)17-29;1-19(29-33-23-10-5-9-22(32)28(23)35-29)13-26(37)24(34-30(39)21-15-31(16-21)17-40-18-31)14-27(38)36-12-6-11-25(36)20-7-3-2-4-8-20;1-20(29-35-22-12-6-7-13-25(22)36(29)2)18-26(38)23(34-27(39)15-8-16-30(31,32)33)19-28(40)37-17-9-14-24(37)21-10-4-3-5-11-21;2*1-19(28-34-21-11-5-6-13-25(21)39-28)17-24(36)22(33-26(37)14-7-15-29(30,31)32)18-27(38)35-16-8-12-23(35)20-9-3-2-4-10-20/h2,4-5,19-20,22-23H,3,6-17H2,1H3,(H,34,40)(H,35,36);2-5,7-10,19,21,24-25H,6,11-18H2,1H3,(H,33,35)(H,34,39);3-7,10-13,20,23-24H,8-9,14-19H2,1-2H3,(H,34,39);2*2-6,9-11,13,19,22-23H,7-8,12,14-18H2,1H3,(H,33,37)/t22-,23?;19-,24+,25+;20-,23+,24-;2*19-,22+,23-/m01111/s1
InChIKeyZWLUFGCKQMDEKJ-JWUQBUFZSA-N
MW2759.18 g/mol
LogP27.19
Rot. Bonds51

About N-[(3S,6R)-6-(1,3-benzothiazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S,6R)-6-(1,3-benzoxazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide;5,5,5-trifluoro-N-[(3S,6R)-6-(1-methylbenzimidazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]pentanamide

N-[(3S,6R)-6-(1,3-benzothiazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S,6R)-6-(1,3-benzoxazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide;5,5,5-trifluoro-N-[(3S,6R)-6-(1-methylbenzimidazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]pentanamide (PubChem CID 162239141) has the molecular formula C150H172F12N18O17S and a molecular weight of 2759.18 g/mol. Its IUPAC name is N-[(3S,6R)-6-(1,3-benzothiazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S,6R)-6-(1,3-benzoxazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide;5,5,5-trifluoro-N-[(3S,6R)-6-(1-methylbenzimidazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]pentanamide.

Molecular Properties

Compound NameN-[(3S,6R)-6-(1,3-benzothiazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S,6R)-6-(1,3-benzoxazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide;5,5,5-trifluoro-N-[(3S,6R)-6-(1-methylbenzimidazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]pentanamide
PubChem CID162239141
Molecular FormulaC150H172F12N18O17S
Molecular Weight2759.18 g/mol
Exact Mass2757.27
IUPAC NameN-[(3S,6R)-6-(1,3-benzothiazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S,6R)-6-(1,3-benzoxazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide;5,5,5-trifluoro-N-[(3S,6R)-6-(1-methylbenzimidazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]pentanamide
SMILESC[C@H](CC(=O)[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)NC(=O)CCCC(F)(F)F)c1nc2ccccc2n1C.C[C@H](CC(=O)[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)NC(=O)CCCC(F)(F)F)c1nc2ccccc2o1.C[C@H](CC(=O)[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)NC(=O)CCCC(F)(F)F)c1nc2ccccc2s1.C[C@H](CC(=O)[C@H](CC(=O)N1CCC[C@H]1c1ccccc1)NC(=O)C1CC2(COC2)C1)c1nc2c(F)cccc2[nH]1.Cc1cccc2[nH]c(C3(CC(=O)[C@H](CC(=O)N4CCCC4C4CC4)NC(=O)C4CC5(C4)CC(F)(F)C5)CC3)nc12
InChIInChI=1S/C31H38F2N4O3.C31H35FN4O4.C30H35F3N4O3.C29H32F3N3O4.C29H32F3N3O3S/c1-18-4-2-5-21-26(18)36-28(35-21)30(9-10-30)15-24(38)22(12-25(39)37-11-3-6-23(37)19-7-8-19)34-27(40)20-13-29(14-20)16-31(32,33)17-29;1-19(29-33-23-10-5-9-22(32)28(23)35-29)13-26(37)24(34-30(39)21-15-31(16-21)17-40-18-31)14-27(38)36-12-6-11-25(36)20-7-3-2-4-8-20;1-20(29-35-22-12-6-7-13-25(22)36(29)2)18-26(38)23(34-27(39)15-8-16-30(31,32)33)19-28(40)37-17-9-14-24(37)21-10-4-3-5-11-21;2*1-19(28-34-21-11-5-6-13-25(21)39-28)17-24(36)22(33-26(37)14-7-15-29(30,31)32)18-27(38)35-16-8-12-23(35)20-9-3-2-4-10-20/h2,4-5,19-20,22-23H,3,6-17H2,1H3,(H,34,40)(H,35,36);2-5,7-10,19,21,24-25H,6,11-18H2,1H3,(H,33,35)(H,34,39);3-7,10-13,20,23-24H,8-9,14-19H2,1-2H3,(H,34,39);2*2-6,9-11,13,19,22-23H,7-8,12,14-18H2,1H3,(H,33,37)/t22-,23?;19-,24+,25+;20-,23+,24-;2*19-,22+,23-/m01111/s1
InChIKeyZWLUFGCKQMDEKJ-JWUQBUFZSA-N
XLogP27.19
TPSA455.73 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds51
Heavy Atoms198
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002759.18
LogP ≤ 527.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Analyze N-[(3S,6R)-6-(1,3-benzothiazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S,6R)-6-(1,3-benzoxazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide;5,5,5-trifluoro-N-[(3S,6R)-6-(1-methylbenzimidazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]pentanamide with MolForge

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Related Compounds

1-[1,3-dimethyl-2-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]propan-2-one;2-[1,3-dimethyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]acetonitrile;phenyl 2-[1,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]acetate;propyl 2-[1,3-dimethyl-2-[3-(3-methyl-1H-benzimidazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]acetate;trifluoromethyl 2-[2-[(E,3E)-3-[1-(cyanomethyl)-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium-1-yl]acetate
CID 157809284
tert-butylbenzene;bis(3,3-dimethylbutan-2-ylbenzene);2,2-dimethyl-1-phenylpropan-1-amine;2-(2,2-dimethyl-1-phenylpropyl)-1H-benzimidazole;2-(2,2-dimethyl-1-phenylpropyl)-1,3-benzothiazole;2-(2,2-dimethyl-1-phenylpropyl)-1,3-benzoxazole;2-(2,2-dimethyl-1-phenylpropyl)-3H-isoindol-1-one;1-(2,2-dimethyl-1-phenylpropyl)pyrrolidine;1-(2,2-dimethyl-1-phenylpropyl)pyrrolidin-2-one;2,2-dimethylpropylbenzene;2-(2,2-dimethylpropyl)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropyl)-3-(trifluoromethyl)benzene;2-[1-(2-fluorophenyl)-2,2-dimethylpropyl]-3H-isoindol-1-one;2-[1-(3-fluorophenyl)-2,2-dimethylpropyl]-3H-isoindol-1-one;2-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-3H-isoindol-1-one
CID 160956842
CID 161084615
CID 161084615
N-[(3S,6R)-6-(1,3-benzothiazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S,6R)-6-(1,3-benzoxazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(1,3-benzoxazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;(2S)-N'-tert-butyl-N-[1-(7-fluoro-3H-indol-2-yl)cyclopropyl]-2-[(4-methylphenyl)sulfonylmethyl]butanediamide;5,5,5-trifluoro-N-[(3S,6R)-6-(1-methylbenzimidazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]pentanamide
CID 162165681
N-[(3S,6R)-6-(1,3-benzothiazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S,6R)-6-(1,3-benzoxazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;(2S)-N'-tert-butyl-N-[1-(4-fluoro-1H-benzimidazol-2-yl)cyclopropyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide;(2S)-N'-tert-butyl-N-[1-(4-fluoro-1H-benzimidazol-2-yl)cyclopropyl]-2-[(4-methylphenyl)sulfonylamino]pentanediamide;(2S,3R)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-2-[3-(4-fluorophenyl)propanoylamino]-3-hydroxybutanamide;(2S,3R)-3-hydroxy-N-[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 163603880
CID 163891748
CID 163891748
N-[(3S,6R)-6-(1,3-benzoxazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2R)-1-[[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2R)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide;5,5,5-trifluoro-N-[(3S,6R)-6-(1-methylbenzimidazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]pentanamide
CID 163999082
2-[2-(1H-benzimidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1,3-benzothiazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzothiazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzoxazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3H-indol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[(5-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3H-pyrrol-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione
CID 157074433
tert-butylbenzene;bis(3,3-dimethylbutan-2-ylbenzene);2,2-dimethyl-1-phenylpropan-1-amine;2-(2,2-dimethyl-1-phenylpropyl)-1H-benzimidazole;2-(2,2-dimethyl-1-phenylpropyl)-1,3-benzothiazole;2-(2,2-dimethyl-1-phenylpropyl)-1,3-benzoxazole;2-(2,2-dimethyl-1-phenylpropyl)-3H-isoindol-1-one;1-(2,2-dimethyl-1-phenylpropyl)pyrrolidine;1-(2,2-dimethyl-1-phenylpropyl)pyrrolidin-2-one;2,2-dimethylpropylbenzene;2-(2,2-dimethylpropyl)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropyl)-3-methylbenzene;2-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-3H-isoindol-1-one
CID 157494103
N-[4-[3-(1H-benzimidazol-2-yl)carbazol-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;N-[4-[3-(1,3-benzothiazol-2-yl)carbazol-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;N-[4-[3-(5-tert-butyl-1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 157699649
2-[2-(1H-benzimidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1,3-benzothiazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzothiazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzoxazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3H-indol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[(5-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3H-pyrrol-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione
CID 159289979
(2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)propanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)propanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)propanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1,3-benzoxazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)propanamide;(2S)-N-[(5S,8S,10aR)-3-(3-methylbutanoyl)-6-oxo-8-(4-phenyl-1,3-benzothiazol-2-yl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)propanamide
CID 160304084

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-6-(1,3-benzothiazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S,6R)-6-(1,3-benzoxazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide;5,5,5-trifluoro-N-[(3S,6R)-6-(1-methylbenzimidazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]pentanamide?
The IUPAC name of N-[(3S,6R)-6-(1,3-benzothiazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S,6R)-6-(1,3-benzoxazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide;5,5,5-trifluoro-N-[(3S,6R)-6-(1-methylbenzimidazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]pentanamide (CID 162239141) is N-[(3S,6R)-6-(1,3-benzothiazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S,6R)-6-(1,3-benzoxazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide;5,5,5-trifluoro-N-[(3S,6R)-6-(1-methylbenzimidazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]pentanamide.
What is the SMILES notation for N-[(3S,6R)-6-(1,3-benzothiazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S,6R)-6-(1,3-benzoxazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide;5,5,5-trifluoro-N-[(3S,6R)-6-(1-methylbenzimidazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]pentanamide?
The canonical SMILES for N-[(3S,6R)-6-(1,3-benzothiazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S,6R)-6-(1,3-benzoxazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide;5,5,5-trifluoro-N-[(3S,6R)-6-(1-methylbenzimidazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]pentanamide is C[C@H](CC(=O)[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)NC(=O)CCCC(F)(F)F)c1nc2ccccc2n1C.C[C@H](CC(=O)[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)NC(=O)CCCC(F)(F)F)c1nc2ccccc2o1.C[C@H](CC(=O)[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)NC(=O)CCCC(F)(F)F)c1nc2ccccc2s1.C[C@H](CC(=O)[C@H](CC(=O)N1CCC[C@H]1c1ccccc1)NC(=O)C1CC2(COC2)C1)c1nc2c(F)cccc2[nH]1.Cc1cccc2[nH]c(C3(CC(=O)[C@H](CC(=O)N4CCCC4C4CC4)NC(=O)C4CC5(C4)CC(F)(F)C5)CC3)nc12.
What is the InChIKey of N-[(3S,6R)-6-(1,3-benzothiazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S,6R)-6-(1,3-benzoxazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide;5,5,5-trifluoro-N-[(3S,6R)-6-(1-methylbenzimidazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]pentanamide?
The InChIKey is ZWLUFGCKQMDEKJ-JWUQBUFZSA-N. The full InChI is InChI=1S/C31H38F2N4O3.C31H35FN4O4.C30H35F3N4O3.C29H32F3N3O4.C29H32F3N3O3S/c1-18-4-2-5-21-26(18)36-28(35-21)30(9-10-30)15-24(38)22(12-25(39)37-11-3-6-23(37)19-7-8-19)34-27(40)20-13-29(14-20)16-31(32,33)17-29;1-19(29-33-23-10-5-9-22(32)28(23)35-29)13-26(37)24(34-30(39)21-15-31(16-21)17-40-18-31)14-27(38)36-12-6-11-25(36)20-7-3-2-4-8-20;1-20(29-35-22-12-6-7-13-25(22)36(29)2)18-26(38)23(34-27(39)15-8-16-30(31,32)33)19-28(40)37-17-9-14-24(37)21-10-4-3-5-11-21;2*1-19(28-34-21-11-5-6-13-25(21)39-28)17-24(36)22(33-26(37)14-7-15-29(30,31)32)18-27(38)35-16-8-12-23(35)20-9-3-2-4-10-20/h2,4-5,19-20,22-23H,3,6-17H2,1H3,(H,34,40)(H,35,36);2-5,7-10,19,21,24-25H,6,11-18H2,1H3,(H,33,35)(H,34,39);3-7,10-13,20,23-24H,8-9,14-19H2,1-2H3,(H,34,39);2*2-6,9-11,13,19,22-23H,7-8,12,14-18H2,1H3,(H,33,37)/t22-,23?;19-,24+,25+;20-,23+,24-;2*19-,22+,23-/m01111/s1.
What are the key properties of N-[(3S,6R)-6-(1,3-benzothiazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S,6R)-6-(1,3-benzoxazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide;5,5,5-trifluoro-N-[(3S,6R)-6-(1-methylbenzimidazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]pentanamide?
N-[(3S,6R)-6-(1,3-benzothiazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S,6R)-6-(1,3-benzoxazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide;5,5,5-trifluoro-N-[(3S,6R)-6-(1-methylbenzimidazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]pentanamide has a molecular weight of 2759.18 g/mol, XLogP of 27.19, 51 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6R)-6-(1,3-benzothiazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S,6R)-6-(1,3-benzoxazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide;5,5,5-trifluoro-N-[(3S,6R)-6-(1-methylbenzimidazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]pentanamide is sourced from PubChem (CID 162239141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).