N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[3-(dimethylamino)azetidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

C271H363F14N45O42S2 — CID 167646800

IUPACN-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[3-(dimethylamino)azetidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CC(N(C)C)C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(C)(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(C)(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(C)(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2conc2CC)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCOCC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCOCC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCS(=O)(=O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCS(=O)(=O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1
InChIInChI=1S/C37H46F3N5O5.C35H42F3N5O6S.C34H40F3N5O5.C34H49FN6O5.C34H48FN5O6.C33H48FN7O4.C32H45FN6O6S.C32H45FN6O5/c1-4-30(46)43-31(34(48)45-18-16-36(3,50)17-19-45)23(2)26-14-15-29(28(38)21-26)42-33(47)32(25-11-7-5-6-8-12-25)44-35(49)37(39,40)27-13-9-10-24(20-27)22-41;1-3-29(44)41-30(33(46)43-15-17-50(48,49)18-16-43)22(2)25-13-14-28(27(36)20-25)40-32(45)31(24-10-6-4-5-7-11-24)42-34(47)35(37,38)26-12-8-9-23(19-26)21-39;1-3-28(43)40-29(32(45)42-14-16-47-17-15-42)21(2)24-12-13-27(26(35)19-24)39-31(44)30(23-9-5-4-6-10-23)41-33(46)34(36,37)25-11-7-8-22(18-25)20-38;1-5-28(42)38-29(33(45)40-19-16-34(4,46)17-20-40)22(3)24-13-14-26(25(35)21-24)37-32(44)30(23-11-9-7-8-10-12-23)39-31(43)27-15-18-36-41(27)6-2;1-5-26-24(20-46-39-26)31(42)38-30(22-11-9-7-8-10-12-22)32(43)36-27-14-13-23(19-25(27)35)21(3)29(37-28(41)6-2)33(44)40-17-15-34(4,45)16-18-40;1-6-28(42)37-29(33(45)40-19-24(20-40)39(4)5)21(3)23-14-15-26(25(34)18-23)36-32(44)30(22-12-10-8-9-11-13-22)38-31(43)27-16-17-35-41(27)7-2;1-4-27(40)36-28(32(43)38-16-18-46(44,45)19-17-38)21(3)23-12-13-25(24(33)20-23)35-31(42)29(22-10-8-6-7-9-11-22)37-30(41)26-14-15-34-39(26)5-2;1-4-27(40)36-28(32(43)38-16-18-44-19-17-38)21(3)23-12-13-25(24(33)20-23)35-31(42)29(22-10-8-6-7-9-11-22)37-30(41)26-14-15-34-39(26)5-2/h9-10,13-15,20-21,23,25,31-32,50H,4-8,11-12,16-19H2,1-3H3,(H,42,47)(H,43,46)(H,44,49);8-9,12-14,19-20,22,24,30-31H,3-7,10-11,15-18H2,1-2H3,(H,40,45)(H,41,44)(H,42,47);7-8,11-13,18-19,21,23,29-30H,3-6,9-10,14-17H2,1-2H3,(H,39,44)(H,40,43)(H,41,46);13-15,18,21-23,29-30,46H,5-12,16-17,19-20H2,1-4H3,(H,37,44)(H,38,42)(H,39,43);13-14,19-22,29-30,45H,5-12,15-18H2,1-4H3,(H,36,43)(H,37,41)(H,38,42);14-18,21-22,24,29-30H,6-13,19-20H2,1-5H3,(H,36,44)(H,37,42)(H,38,43);12-15,20-22,28-29H,4-11,16-19H2,1-3H3,(H,35,42)(H,36,40)(H,37,41);12-15,20-22,28-29H,4-11,16-19H2,1-3H3,(H,35,42)(H,36,40)(H,37,41)/t23-,31+,32-;22-,30+,31-;21-,29+,30-;22-,29+,30-;2*21-,29+,30-;2*21-,28+,29-/m00000000/s1
InChIKeyPZJQWLZDMWBCQH-OEJCHYBHSA-N
MW5253.26 g/mol
LogP32.45
Rot. Bonds89

About N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[3-(dimethylamino)azetidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[3-(dimethylamino)azetidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 167646800) has the molecular formula C271H363F14N45O42S2 and a molecular weight of 5253.26 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[3-(dimethylamino)azetidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[3-(dimethylamino)azetidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
PubChem CID167646800
Molecular FormulaC271H363F14N45O42S2
Molecular Weight5253.26 g/mol
Exact Mass5249.69
IUPAC NameN-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[3-(dimethylamino)azetidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CC(N(C)C)C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(C)(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(C)(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(C)(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2conc2CC)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCOCC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCOCC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCS(=O)(=O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCS(=O)(=O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1
InChIInChI=1S/C37H46F3N5O5.C35H42F3N5O6S.C34H40F3N5O5.C34H49FN6O5.C34H48FN5O6.C33H48FN7O4.C32H45FN6O6S.C32H45FN6O5/c1-4-30(46)43-31(34(48)45-18-16-36(3,50)17-19-45)23(2)26-14-15-29(28(38)21-26)42-33(47)32(25-11-7-5-6-8-12-25)44-35(49)37(39,40)27-13-9-10-24(20-27)22-41;1-3-29(44)41-30(33(46)43-15-17-50(48,49)18-16-43)22(2)25-13-14-28(27(36)20-25)40-32(45)31(24-10-6-4-5-7-11-24)42-34(47)35(37,38)26-12-8-9-23(19-26)21-39;1-3-28(43)40-29(32(45)42-14-16-47-17-15-42)21(2)24-12-13-27(26(35)19-24)39-31(44)30(23-9-5-4-6-10-23)41-33(46)34(36,37)25-11-7-8-22(18-25)20-38;1-5-28(42)38-29(33(45)40-19-16-34(4,46)17-20-40)22(3)24-13-14-26(25(35)21-24)37-32(44)30(23-11-9-7-8-10-12-23)39-31(43)27-15-18-36-41(27)6-2;1-5-26-24(20-46-39-26)31(42)38-30(22-11-9-7-8-10-12-22)32(43)36-27-14-13-23(19-25(27)35)21(3)29(37-28(41)6-2)33(44)40-17-15-34(4,45)16-18-40;1-6-28(42)37-29(33(45)40-19-24(20-40)39(4)5)21(3)23-14-15-26(25(34)18-23)36-32(44)30(22-12-10-8-9-11-13-22)38-31(43)27-16-17-35-41(27)7-2;1-4-27(40)36-28(32(43)38-16-18-46(44,45)19-17-38)21(3)23-12-13-25(24(33)20-23)35-31(42)29(22-10-8-6-7-9-11-22)37-30(41)26-14-15-34-39(26)5-2;1-4-27(40)36-28(32(43)38-16-18-44-19-17-38)21(3)23-12-13-25(24(33)20-23)35-31(42)29(22-10-8-6-7-9-11-22)37-30(41)26-14-15-34-39(26)5-2/h9-10,13-15,20-21,23,25,31-32,50H,4-8,11-12,16-19H2,1-3H3,(H,42,47)(H,43,46)(H,44,49);8-9,12-14,19-20,22,24,30-31H,3-7,10-11,15-18H2,1-2H3,(H,40,45)(H,41,44)(H,42,47);7-8,11-13,18-19,21,23,29-30H,3-6,9-10,14-17H2,1-2H3,(H,39,44)(H,40,43)(H,41,46);13-15,18,21-23,29-30,46H,5-12,16-17,19-20H2,1-4H3,(H,37,44)(H,38,42)(H,39,43);13-14,19-22,29-30,45H,5-12,15-18H2,1-4H3,(H,36,43)(H,37,41)(H,38,42);14-18,21-22,24,29-30H,6-13,19-20H2,1-5H3,(H,36,44)(H,37,42)(H,38,43);12-15,20-22,28-29H,4-11,16-19H2,1-3H3,(H,35,42)(H,36,40)(H,37,41);12-15,20-22,28-29H,4-11,16-19H2,1-3H3,(H,35,42)(H,36,40)(H,37,41)/t23-,31+,32-;22-,30+,31-;21-,29+,30-;22-,29+,30-;2*21-,29+,30-;2*21-,28+,29-/m00000000/s1
InChIKeyPZJQWLZDMWBCQH-OEJCHYBHSA-N
XLogP32.45
TPSA1180.23 Ų
H-Bond Donors27
H-Bond Acceptors55
Rotatable Bonds89
Heavy Atoms374
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005253.26
LogP ≤ 532.45
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1055

Analyze N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[3-(dimethylamino)azetidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[3-(dimethylamino)azetidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[3-(dimethylamino)azetidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (CID 167646800) is N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[3-(dimethylamino)azetidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[3-(dimethylamino)azetidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[3-(dimethylamino)azetidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N1CC(N(C)C)C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(C)(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(C)(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(C)(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2conc2CC)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCOCC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCOCC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCS(=O)(=O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCS(=O)(=O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1.
What is the InChIKey of N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[3-(dimethylamino)azetidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is PZJQWLZDMWBCQH-OEJCHYBHSA-N. The full InChI is InChI=1S/C37H46F3N5O5.C35H42F3N5O6S.C34H40F3N5O5.C34H49FN6O5.C34H48FN5O6.C33H48FN7O4.C32H45FN6O6S.C32H45FN6O5/c1-4-30(46)43-31(34(48)45-18-16-36(3,50)17-19-45)23(2)26-14-15-29(28(38)21-26)42-33(47)32(25-11-7-5-6-8-12-25)44-35(49)37(39,40)27-13-9-10-24(20-27)22-41;1-3-29(44)41-30(33(46)43-15-17-50(48,49)18-16-43)22(2)25-13-14-28(27(36)20-25)40-32(45)31(24-10-6-4-5-7-11-24)42-34(47)35(37,38)26-12-8-9-23(19-26)21-39;1-3-28(43)40-29(32(45)42-14-16-47-17-15-42)21(2)24-12-13-27(26(35)19-24)39-31(44)30(23-9-5-4-6-10-23)41-33(46)34(36,37)25-11-7-8-22(18-25)20-38;1-5-28(42)38-29(33(45)40-19-16-34(4,46)17-20-40)22(3)24-13-14-26(25(35)21-24)37-32(44)30(23-11-9-7-8-10-12-23)39-31(43)27-15-18-36-41(27)6-2;1-5-26-24(20-46-39-26)31(42)38-30(22-11-9-7-8-10-12-22)32(43)36-27-14-13-23(19-25(27)35)21(3)29(37-28(41)6-2)33(44)40-17-15-34(4,45)16-18-40;1-6-28(42)37-29(33(45)40-19-24(20-40)39(4)5)21(3)23-14-15-26(25(34)18-23)36-32(44)30(22-12-10-8-9-11-13-22)38-31(43)27-16-17-35-41(27)7-2;1-4-27(40)36-28(32(43)38-16-18-46(44,45)19-17-38)21(3)23-12-13-25(24(33)20-23)35-31(42)29(22-10-8-6-7-9-11-22)37-30(41)26-14-15-34-39(26)5-2;1-4-27(40)36-28(32(43)38-16-18-44-19-17-38)21(3)23-12-13-25(24(33)20-23)35-31(42)29(22-10-8-6-7-9-11-22)37-30(41)26-14-15-34-39(26)5-2/h9-10,13-15,20-21,23,25,31-32,50H,4-8,11-12,16-19H2,1-3H3,(H,42,47)(H,43,46)(H,44,49);8-9,12-14,19-20,22,24,30-31H,3-7,10-11,15-18H2,1-2H3,(H,40,45)(H,41,44)(H,42,47);7-8,11-13,18-19,21,23,29-30H,3-6,9-10,14-17H2,1-2H3,(H,39,44)(H,40,43)(H,41,46);13-15,18,21-23,29-30,46H,5-12,16-17,19-20H2,1-4H3,(H,37,44)(H,38,42)(H,39,43);13-14,19-22,29-30,45H,5-12,15-18H2,1-4H3,(H,36,43)(H,37,41)(H,38,42);14-18,21-22,24,29-30H,6-13,19-20H2,1-5H3,(H,36,44)(H,37,42)(H,38,43);12-15,20-22,28-29H,4-11,16-19H2,1-3H3,(H,35,42)(H,36,40)(H,37,41);12-15,20-22,28-29H,4-11,16-19H2,1-3H3,(H,35,42)(H,36,40)(H,37,41)/t23-,31+,32-;22-,30+,31-;21-,29+,30-;22-,29+,30-;2*21-,29+,30-;2*21-,28+,29-/m00000000/s1.
What are the key properties of N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[3-(dimethylamino)azetidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[3-(dimethylamino)azetidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 5253.26 g/mol, XLogP of 32.45, 89 rotatable bonds, 27 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-[3-(dimethylamino)azetidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 167646800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).