(2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-2-[[3-[(E)-2-[3-(1,3-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2R)-2-[[3-[(E)-2-(2-fluoro-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyridin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid

C273H255F31N24O32 — CID 165088553

IUPAC(2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-2-[[3-[(E)-2-[3-(1,3-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2R)-2-[[3-[(E)-2-(2-fluoro-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyridin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
SMILESCC(=O)[C@](C)(CO)NCc1ccc(C(F)(F)F)c(/C=C/c2cccc(-c3ccc4nc(C)oc4c3)c2C)c1.C[C@](CO)(NCc1ccc(C(F)(F)F)c(/C=C/c2cccc(-c3ccccc3)c2F)c1)C(=O)O.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccc2cn(C)nc2c1.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccc2cnoc2c1.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccc2nccn2c1.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccc2ncoc2c1.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccccn1.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1cccnc1.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1cn2ccnc2cn1.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1cnccn1
InChIInChI=1S/C30H29F3N2O3.C29H28F3N3O3.C28H26F3N3O3.2C28H25F3N2O4.C27H25F3N4O3.C26H23F4NO3.2C26H25F3N2O3.C25H24F3N3O3/c1-18-22(6-5-7-25(18)23-11-13-27-28(15-23)38-20(3)35-27)9-10-24-14-21(8-12-26(24)30(31,32)33)16-34-29(4,17-36)19(2)37;1-18-20(5-4-6-24(18)21-9-11-23-16-35(3)34-26(23)14-21)8-10-22-13-19(7-12-25(22)29(30,31)32)15-33-28(2,17-36)27(37)38;1-18-20(4-3-5-23(18)22-9-11-25-32-12-13-34(25)16-22)7-8-21-14-19(6-10-24(21)28(29,30)31)15-33-27(2,17-35)26(36)37;1-17-19(4-3-5-23(17)20-8-10-22-15-33-37-25(22)13-20)7-9-21-12-18(6-11-24(21)28(29,30)31)14-32-27(2,16-34)26(35)36;1-17-19(4-3-5-22(17)20-9-11-24-25(13-20)37-16-32-24)7-8-21-12-18(6-10-23(21)28(29,30)31)14-33-27(2,15-34)26(35)36;1-17-19(4-3-5-21(17)23-15-34-11-10-31-24(34)14-32-23)7-8-20-12-18(6-9-22(20)27(28,29)30)13-33-26(2,16-35)25(36)37;1-25(16-32,24(33)34)31-15-17-10-13-22(26(28,29)30)20(14-17)12-11-19-8-5-9-21(23(19)27)18-6-3-2-4-7-18;1-17-19(5-3-7-22(17)21-6-4-12-30-15-21)9-10-20-13-18(8-11-23(20)26(27,28)29)14-31-25(2,16-32)24(33)34;1-17-19(6-5-7-21(17)23-8-3-4-13-30-23)10-11-20-14-18(9-12-22(20)26(27,28)29)15-31-25(2,16-32)24(33)34;1-16-18(4-3-5-20(16)22-14-29-10-11-30-22)7-8-19-12-17(6-9-21(19)25(26,27)28)13-31-24(2,15-32)23(33)34/h5-15,34,36H,16-17H2,1-4H3;4-14,16,33,36H,15,17H2,1-3H3,(H,37,38);3-14,16,33,35H,15,17H2,1-2H3,(H,36,37);3-13,15,32,34H,14,16H2,1-2H3,(H,35,36);3-13,16,33-34H,14-15H2,1-2H3,(H,35,36);3-12,14-15,33,35H,13,16H2,1-2H3,(H,36,37);2-14,31-32H,15-16H2,1H3,(H,33,34);3-13,15,31-32H,14,16H2,1-2H3,(H,33,34);3-14,31-32H,15-16H2,1-2H3,(H,33,34);3-12,14,31-32H,13,15H2,1-2H3,(H,33,34)/b10-9+;10-8+;8-7+;9-7+;2*8-7+;12-11+;10-9+;11-10+;8-7+/t29-;28-;3*27-;26-;3*25-;24-/m0000001000/s1
InChIKeyWHRNLIRQXTZATC-OMVICUQBSA-N
MW4973.12 g/mol
LogP54.99
Rot. Bonds80

About (2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-2-[[3-[(E)-2-[3-(1,3-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2R)-2-[[3-[(E)-2-(2-fluoro-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyridin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid

(2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-2-[[3-[(E)-2-[3-(1,3-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2R)-2-[[3-[(E)-2-(2-fluoro-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyridin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid (PubChem CID 165088553) has the molecular formula C273H255F31N24O32 and a molecular weight of 4973.12 g/mol. Its IUPAC name is (2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-2-[[3-[(E)-2-[3-(1,3-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2R)-2-[[3-[(E)-2-(2-fluoro-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyridin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-2-[[3-[(E)-2-[3-(1,3-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2R)-2-[[3-[(E)-2-(2-fluoro-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyridin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
PubChem CID165088553
Molecular FormulaC273H255F31N24O32
Molecular Weight4973.12 g/mol
Exact Mass4969.86
IUPAC Name(2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-2-[[3-[(E)-2-[3-(1,3-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2R)-2-[[3-[(E)-2-(2-fluoro-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyridin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
SMILESCC(=O)[C@](C)(CO)NCc1ccc(C(F)(F)F)c(/C=C/c2cccc(-c3ccc4nc(C)oc4c3)c2C)c1.C[C@](CO)(NCc1ccc(C(F)(F)F)c(/C=C/c2cccc(-c3ccccc3)c2F)c1)C(=O)O.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccc2cn(C)nc2c1.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccc2cnoc2c1.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccc2nccn2c1.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccc2ncoc2c1.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccccn1.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1cccnc1.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1cn2ccnc2cn1.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1cnccn1
InChIInChI=1S/C30H29F3N2O3.C29H28F3N3O3.C28H26F3N3O3.2C28H25F3N2O4.C27H25F3N4O3.C26H23F4NO3.2C26H25F3N2O3.C25H24F3N3O3/c1-18-22(6-5-7-25(18)23-11-13-27-28(15-23)38-20(3)35-27)9-10-24-14-21(8-12-26(24)30(31,32)33)16-34-29(4,17-36)19(2)37;1-18-20(5-4-6-24(18)21-9-11-23-16-35(3)34-26(23)14-21)8-10-22-13-19(7-12-25(22)29(30,31)32)15-33-28(2,17-36)27(37)38;1-18-20(4-3-5-23(18)22-9-11-25-32-12-13-34(25)16-22)7-8-21-14-19(6-10-24(21)28(29,30)31)15-33-27(2,17-35)26(36)37;1-17-19(4-3-5-23(17)20-8-10-22-15-33-37-25(22)13-20)7-9-21-12-18(6-11-24(21)28(29,30)31)14-32-27(2,16-34)26(35)36;1-17-19(4-3-5-22(17)20-9-11-24-25(13-20)37-16-32-24)7-8-21-12-18(6-10-23(21)28(29,30)31)14-33-27(2,15-34)26(35)36;1-17-19(4-3-5-21(17)23-15-34-11-10-31-24(34)14-32-23)7-8-20-12-18(6-9-22(20)27(28,29)30)13-33-26(2,16-35)25(36)37;1-25(16-32,24(33)34)31-15-17-10-13-22(26(28,29)30)20(14-17)12-11-19-8-5-9-21(23(19)27)18-6-3-2-4-7-18;1-17-19(5-3-7-22(17)21-6-4-12-30-15-21)9-10-20-13-18(8-11-23(20)26(27,28)29)14-31-25(2,16-32)24(33)34;1-17-19(6-5-7-21(17)23-8-3-4-13-30-23)10-11-20-14-18(9-12-22(20)26(27,28)29)15-31-25(2,16-32)24(33)34;1-16-18(4-3-5-20(16)22-14-29-10-11-30-22)7-8-19-12-17(6-9-21(19)25(26,27)28)13-31-24(2,15-32)23(33)34/h5-15,34,36H,16-17H2,1-4H3;4-14,16,33,36H,15,17H2,1-3H3,(H,37,38);3-14,16,33,35H,15,17H2,1-2H3,(H,36,37);3-13,15,32,34H,14,16H2,1-2H3,(H,35,36);3-13,16,33-34H,14-15H2,1-2H3,(H,35,36);3-12,14-15,33,35H,13,16H2,1-2H3,(H,36,37);2-14,31-32H,15-16H2,1H3,(H,33,34);3-13,15,31-32H,14,16H2,1-2H3,(H,33,34);3-14,31-32H,15-16H2,1-2H3,(H,33,34);3-12,14,31-32H,13,15H2,1-2H3,(H,33,34)/b10-9+;10-8+;8-7+;9-7+;2*8-7+;12-11+;10-9+;11-10+;8-7+/t29-;28-;3*27-;26-;3*25-;24-/m0000001000/s1
InChIKeyWHRNLIRQXTZATC-OMVICUQBSA-N
XLogP54.99
TPSA870.33 Ų
H-Bond Donors29
H-Bond Acceptors47
Rotatable Bonds80
Heavy Atoms360
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004973.12
LogP ≤ 554.99
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1047

Analyze (2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-2-[[3-[(E)-2-[3-(1,3-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2R)-2-[[3-[(E)-2-(2-fluoro-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyridin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid with MolForge

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Related Compounds

[6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone;(3,3-difluoroazetidin-1-yl)-[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]methanone;[(3R)-3-fluoropyrrolidin-1-yl]-[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]methanone;[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[(3R)-3-pyrazol-1-ylpyrrolidin-1-yl]methanone;N-methyl-6-(2-methyl-1,3-benzoxazol-5-yl)-N-(oxan-4-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 157093503
(2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 157202848
4,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;2-(4-fluorophenoxy)-3-methylpyridine;1-(4-fluorophenyl)-4,5-dimethylpyrazole;1-(4-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrazole;4-methoxy-1,3-dimethylindole;5-(4-methoxyphenyl)-3-methyl-1,2-oxazole;3-methyl-2-phenoxypyridine;5-methyl-2-phenoxypyridine;3-methyl-5-phenylpyridine;4-methyl-2-phenyl-5-(trifluoromethyl)-1,3-oxazole;4-methyl-1-phenyl-5-(trifluoromethyl)pyrazole;4-methyl-2-piperidin-1-ylpyridine;5-methyl-2-piperidin-1-ylpyridine;3-methyl-7-(trifluoromethyl)-1H-quinolin-4-one
CID 157815435
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methylphenyl]methyl]-2-methoxybenzamide;N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1H-benzimidazole-4-carboxamide;N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1,3-benzoxazole-7-carboxamide;N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,4-dihydro-2H-chromene-2-carboxamide;N-[[4-[4-amino-1-(4-hydroxy-4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;N-[[4-[4-amino-1-(4-hydroxy-4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide;N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 158098671
4-tert-butyl-2H-benzotriazole;3-tert-butyl-1,2-benzoxazole;3-tert-butyl-4-fluoro-2H-indazole;3-tert-butyl-5-fluoro-2H-indazole;3-tert-butyl-6-fluoro-2H-indazole;4-tert-butyl-5-fluoro-1-methylpyrrolo[2,3-b]pyridine;4-tert-butyl-3-fluoro-1H-pyrrolo[2,3-b]pyridine;4-tert-butyl-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-tert-butyl-2H-indazole;4-tert-butyl-1-methylbenzimidazole;3-tert-butyl-2-methylindazole;4-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;5-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[2,3-b]pyridine;5-tert-butyl-1H-pyrrolo[2,3-b]pyridine;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;4-tert-butyl-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;2-methyl-6-propan-2-yl-1,3-benzoxazole
CID 158251202
3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2-(3-hydroxyazetidin-1-yl)-5-propan-2-ylbenzonitrile;2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone;4-(2-methoxy-4-propan-2-ylphenyl)morpholine;2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 4-propan-2-ylbenzoate;2-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylpyridine;4-(3-methyl-4-propan-2-ylphenyl)morpholine;4-[3-(2-methylpropyl)phenyl]morpholine;N-(oxetan-3-yl)-4-propan-2-ylbenzamide;1-(oxetan-3-yl)-3-propan-2-yl-2,5-dihydropyrrole;8-propan-2-yl-1,4-dioxaspiro[4.5]dec-7-ene;1-[(3-propan-2-ylphenyl)methyl]imidazole;1-[(4-propan-2-ylphenyl)methyl]imidazole;1-(4-propan-2-ylphenyl)pyrazole;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;1-propan-2-yl-4-prop-1-en-2-ylbenzene;4-propan-2-yl-1H-pyridin-2-one;2,2,2-trifluoro-1-(4-propan-2-ylphenyl)ethanone;(E)-N,N,4-trimethylpent-2-enamide
CID 158407363
(5S)-5-furo[2,3-b]quinolin-2-yl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(1-pyrazin-2-yltriazol-4-yl)imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(6-methyl-4-oxidofuro[3,2-b]pyridin-4-ium-2-yl)imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(3-phenyl-1-pyrimidin-2-ylpyrazol-5-yl)imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[3-phenyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazol-5-yl]imidazolidine-2,4-dione
CID 158852495
CID 159625038
CID 159625038
N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(4-morpholin-4-ylfuro[3,2-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(4-morpholin-4-ylpyrido[2,3-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-[8-[2-(3H-pyrrol-2-yl)morpholin-4-yl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 159908285
1-[[6-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenoxy]pyrimidin-4-yl]amino]but-3-en-2-one;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(2-oxobut-3-enyl)pyrimidin-4-yl]oxybenzamide
CID 159992983
1-[[6-[5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]-2-methylphenoxy]pyrimidin-4-yl]amino]but-3-en-2-one;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxyphenyl]ethanone;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(2-oxobut-3-enyl)pyrimidin-4-yl]oxybenzamide;methane
CID 160023396
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methylphenyl]methyl]-2-methoxybenzamide;N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1H-benzimidazole-4-carboxamide;N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1,3-benzoxazole-7-carboxamide;N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,4-dihydro-2H-chromene-2-carboxamide;N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 160265075

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-2-[[3-[(E)-2-[3-(1,3-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2R)-2-[[3-[(E)-2-(2-fluoro-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyridin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The IUPAC name of (2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-2-[[3-[(E)-2-[3-(1,3-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2R)-2-[[3-[(E)-2-(2-fluoro-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyridin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid (CID 165088553) is (2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-2-[[3-[(E)-2-[3-(1,3-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2R)-2-[[3-[(E)-2-(2-fluoro-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyridin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-2-[[3-[(E)-2-[3-(1,3-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2R)-2-[[3-[(E)-2-(2-fluoro-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyridin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-2-[[3-[(E)-2-[3-(1,3-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2R)-2-[[3-[(E)-2-(2-fluoro-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyridin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid is CC(=O)[C@](C)(CO)NCc1ccc(C(F)(F)F)c(/C=C/c2cccc(-c3ccc4nc(C)oc4c3)c2C)c1.C[C@](CO)(NCc1ccc(C(F)(F)F)c(/C=C/c2cccc(-c3ccccc3)c2F)c1)C(=O)O.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccc2cn(C)nc2c1.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccc2cnoc2c1.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccc2nccn2c1.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccc2ncoc2c1.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccccn1.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1cccnc1.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1cn2ccnc2cn1.Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1cnccn1.
What is the InChIKey of (2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-2-[[3-[(E)-2-[3-(1,3-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2R)-2-[[3-[(E)-2-(2-fluoro-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyridin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The InChIKey is WHRNLIRQXTZATC-OMVICUQBSA-N. The full InChI is InChI=1S/C30H29F3N2O3.C29H28F3N3O3.C28H26F3N3O3.2C28H25F3N2O4.C27H25F3N4O3.C26H23F4NO3.2C26H25F3N2O3.C25H24F3N3O3/c1-18-22(6-5-7-25(18)23-11-13-27-28(15-23)38-20(3)35-27)9-10-24-14-21(8-12-26(24)30(31,32)33)16-34-29(4,17-36)19(2)37;1-18-20(5-4-6-24(18)21-9-11-23-16-35(3)34-26(23)14-21)8-10-22-13-19(7-12-25(22)29(30,31)32)15-33-28(2,17-36)27(37)38;1-18-20(4-3-5-23(18)22-9-11-25-32-12-13-34(25)16-22)7-8-21-14-19(6-10-24(21)28(29,30)31)15-33-27(2,17-35)26(36)37;1-17-19(4-3-5-23(17)20-8-10-22-15-33-37-25(22)13-20)7-9-21-12-18(6-11-24(21)28(29,30)31)14-32-27(2,16-34)26(35)36;1-17-19(4-3-5-22(17)20-9-11-24-25(13-20)37-16-32-24)7-8-21-12-18(6-10-23(21)28(29,30)31)14-33-27(2,15-34)26(35)36;1-17-19(4-3-5-21(17)23-15-34-11-10-31-24(34)14-32-23)7-8-20-12-18(6-9-22(20)27(28,29)30)13-33-26(2,16-35)25(36)37;1-25(16-32,24(33)34)31-15-17-10-13-22(26(28,29)30)20(14-17)12-11-19-8-5-9-21(23(19)27)18-6-3-2-4-7-18;1-17-19(5-3-7-22(17)21-6-4-12-30-15-21)9-10-20-13-18(8-11-23(20)26(27,28)29)14-31-25(2,16-32)24(33)34;1-17-19(6-5-7-21(17)23-8-3-4-13-30-23)10-11-20-14-18(9-12-22(20)26(27,28)29)15-31-25(2,16-32)24(33)34;1-16-18(4-3-5-20(16)22-14-29-10-11-30-22)7-8-19-12-17(6-9-21(19)25(26,27)28)13-31-24(2,15-32)23(33)34/h5-15,34,36H,16-17H2,1-4H3;4-14,16,33,36H,15,17H2,1-3H3,(H,37,38);3-14,16,33,35H,15,17H2,1-2H3,(H,36,37);3-13,15,32,34H,14,16H2,1-2H3,(H,35,36);3-13,16,33-34H,14-15H2,1-2H3,(H,35,36);3-12,14-15,33,35H,13,16H2,1-2H3,(H,36,37);2-14,31-32H,15-16H2,1H3,(H,33,34);3-13,15,31-32H,14,16H2,1-2H3,(H,33,34);3-14,31-32H,15-16H2,1-2H3,(H,33,34);3-12,14,31-32H,13,15H2,1-2H3,(H,33,34)/b10-9+;10-8+;8-7+;9-7+;2*8-7+;12-11+;10-9+;11-10+;8-7+/t29-;28-;3*27-;26-;3*25-;24-/m0000001000/s1.
What are the key properties of (2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-2-[[3-[(E)-2-[3-(1,3-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2R)-2-[[3-[(E)-2-(2-fluoro-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyridin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
(2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-2-[[3-[(E)-2-[3-(1,3-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2R)-2-[[3-[(E)-2-(2-fluoro-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyridin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid has a molecular weight of 4973.12 g/mol, XLogP of 54.99, 80 rotatable bonds, 29 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-2-[[3-[(E)-2-[3-(1,3-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2R)-2-[[3-[(E)-2-(2-fluoro-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(2S)-3-hydroxy-2-[[3-[(E)-2-(3-imidazo[1,2-a]pyridin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methylpropanoic acid;(3S)-4-hydroxy-3-methyl-3-[[3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]butan-2-one;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid;(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid is sourced from PubChem (CID 165088553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).