(2S)-N-[4-[(2S,3R)-3-(butan-2-ylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cycloheptyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-4-oxopentanoyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-5-cyclopropyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cycloheptyl-N-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]cyclopropanecarboxamide;2-cyclopentyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane

C286H380F13N49O34S4 — CID 159106869

IUPAC(2S)-N-[4-[(2S,3R)-3-(butan-2-ylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cycloheptyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-4-oxopentanoyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-5-cyclopropyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cycloheptyl-N-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]cyclopropanecarboxamide;2-cyclopentyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane
SMILESCC1CCC([C@H](NC(=O)c2ccnn2C2CCCC2)C(=O)Cc2ccc([C@H](C)[C@@H](NC(=O)C3(F)CC3)C(=O)N3CCOCC3)cc2F)CC1.CCC(=O)N[C@@H](C(=O)N[C@@H](C)C1CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1.CCC(C)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCC(C)CC2)cc1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)C2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCCC1.CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCOCC2)cc1F)C1CCC(C)CC1.C[C@@H](c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)C2CC2)C2CCCCCC2)c(F)c1)[C@@H](NC(=O)c1cnns1)C(=O)N1CCN(C)CC1.C[C@@H](c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)cc1)[C@@H](NC(=O)c1cnns1)C(=O)N1CCN(C)CC1.C[C@@H](c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCCC2)c(F)c1)[C@@H](NC(=O)c1ccnn1C1CCN(C)CC1)C(=O)N1CCOCC1.S
InChIInChI=1S/C43H52F3N7O5.C37H49F2N5O5.C36H41F2N7O4S.C35H49FN6O4.C35H54N6O3.C34H48FN5O4.C33H43F3N6O4S.C33H42FN7O5S.H2S/c1-28(39(42(57)52-20-22-58-23-21-52)50-41(56)37-14-17-48-53(37)33-15-18-51(2)19-16-33)31-12-13-36(35(44)25-31)49-40(55)34(30-9-5-3-4-6-10-30)26-38(54)43(45,46)32-11-7-8-29(24-32)27-47;1-23-7-9-25(10-8-23)33(41-34(46)30-13-16-40-44(30)28-5-3-4-6-28)31(45)22-27-12-11-26(21-29(27)38)24(2)32(42-36(48)37(39)14-15-37)35(47)43-17-19-49-20-18-43;1-23(32(42-34(48)30-22-40-43-50-30)35(49)45-17-15-44(2)16-18-45)25-11-13-28(14-12-25)41-33(47)29(26-8-4-3-5-9-26)20-31(46)36(37,38)27-10-6-7-24(19-27)21-39;1-4-42-30(15-16-37-42)31(43)22-27(24-9-7-5-6-8-10-24)34(45)38-29-14-13-26(21-28(29)36)23(2)32(39-33(44)25-11-12-25)35(46)41-19-17-40(3)18-20-41;1-7-25(4)37-33(35(44)40-21-19-39(6)20-22-40)26(5)27-13-15-29(16-14-27)38-34(43)30(28-11-9-24(3)10-12-28)23-32(42)31-17-18-36-41(31)8-2;1-5-31(42)39-32(34(44)37-22(4)23-13-14-23)21(3)25-15-16-28(27(35)19-25)38-33(43)26(24-11-9-7-8-10-12-24)20-30(41)29-17-18-36-40(29)6-2;1-20(29(39-31(45)27-19-37-40-47-27)32(46)42-15-13-41(2)14-16-42)22-9-12-26(25(34)17-22)38-30(44)24(21-7-5-3-4-6-8-21)18-28(43)33(35,36)23-10-11-23;1-4-41-26(11-12-36-41)31(43)38-30(22-7-5-20(2)6-8-22)27(42)18-24-10-9-23(17-25(24)34)21(3)29(33(45)40-13-15-46-16-14-40)37-32(44)28-19-35-39-47-28;/h7-8,11-14,17,24-25,28,30,33-34,39H,3-6,9-10,15-16,18-23,26H2,1-2H3,(H,49,55)(H,50,56);11-13,16,21,23-25,28,32-33H,3-10,14-15,17-20,22H2,1-2H3,(H,41,46)(H,42,48);6-7,10-14,19,22-23,26,29,32H,3-5,8-9,15-18,20H2,1-2H3,(H,41,47)(H,42,48);13-16,21,23-25,27,32H,4-12,17-20,22H2,1-3H3,(H,38,45)(H,39,44);13-18,24-26,28,30,33,37H,7-12,19-23H2,1-6H3,(H,38,43);15-19,21-24,26,32H,5-14,20H2,1-4H3,(H,37,44)(H,38,43)(H,39,42);9,12,17,19-21,23-24,29H,3-8,10-11,13-16,18H2,1-2H3,(H,38,44)(H,39,45);9-12,17,19-22,29-30H,4-8,13-16,18H2,1-3H3,(H,37,44)(H,38,43);1H2/t28-,34-,39+;23?,24-,25?,32+,33-;23-,29-,32+;23-,27-,32+;24?,25?,26-,28?,30-,33+;21-,22-,26-,32+;20-,24-,29+;20?,21-,22?,29+,30-;/m00000000./s1
InChIKeyKDZNYUWKLAUWQO-KEQVOJEGSA-N
MW5423.74 g/mol
LogP39.94
Rot. Bonds100

About (2S)-N-[4-[(2S,3R)-3-(butan-2-ylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cycloheptyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-4-oxopentanoyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-5-cyclopropyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cycloheptyl-N-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]cyclopropanecarboxamide;2-cyclopentyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane

(2S)-N-[4-[(2S,3R)-3-(butan-2-ylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cycloheptyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-4-oxopentanoyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-5-cyclopropyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cycloheptyl-N-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]cyclopropanecarboxamide;2-cyclopentyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane (PubChem CID 159106869) has the molecular formula C286H380F13N49O34S4 and a molecular weight of 5423.74 g/mol. Its IUPAC name is (2S)-N-[4-[(2S,3R)-3-(butan-2-ylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cycloheptyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-4-oxopentanoyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-5-cyclopropyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cycloheptyl-N-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]cyclopropanecarboxamide;2-cyclopentyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane.

Molecular Properties

Compound Name(2S)-N-[4-[(2S,3R)-3-(butan-2-ylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cycloheptyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-4-oxopentanoyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-5-cyclopropyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cycloheptyl-N-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]cyclopropanecarboxamide;2-cyclopentyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane
PubChem CID159106869
Molecular FormulaC286H380F13N49O34S4
Molecular Weight5423.74 g/mol
Exact Mass5419.82
IUPAC Name(2S)-N-[4-[(2S,3R)-3-(butan-2-ylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cycloheptyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-4-oxopentanoyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-5-cyclopropyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cycloheptyl-N-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]cyclopropanecarboxamide;2-cyclopentyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane
SMILESCC1CCC([C@H](NC(=O)c2ccnn2C2CCCC2)C(=O)Cc2ccc([C@H](C)[C@@H](NC(=O)C3(F)CC3)C(=O)N3CCOCC3)cc2F)CC1.CCC(=O)N[C@@H](C(=O)N[C@@H](C)C1CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1.CCC(C)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCC(C)CC2)cc1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)C2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCCC1.CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCOCC2)cc1F)C1CCC(C)CC1.C[C@@H](c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)C2CC2)C2CCCCCC2)c(F)c1)[C@@H](NC(=O)c1cnns1)C(=O)N1CCN(C)CC1.C[C@@H](c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)cc1)[C@@H](NC(=O)c1cnns1)C(=O)N1CCN(C)CC1.C[C@@H](c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCCC2)c(F)c1)[C@@H](NC(=O)c1ccnn1C1CCN(C)CC1)C(=O)N1CCOCC1.S
InChIInChI=1S/C43H52F3N7O5.C37H49F2N5O5.C36H41F2N7O4S.C35H49FN6O4.C35H54N6O3.C34H48FN5O4.C33H43F3N6O4S.C33H42FN7O5S.H2S/c1-28(39(42(57)52-20-22-58-23-21-52)50-41(56)37-14-17-48-53(37)33-15-18-51(2)19-16-33)31-12-13-36(35(44)25-31)49-40(55)34(30-9-5-3-4-6-10-30)26-38(54)43(45,46)32-11-7-8-29(24-32)27-47;1-23-7-9-25(10-8-23)33(41-34(46)30-13-16-40-44(30)28-5-3-4-6-28)31(45)22-27-12-11-26(21-29(27)38)24(2)32(42-36(48)37(39)14-15-37)35(47)43-17-19-49-20-18-43;1-23(32(42-34(48)30-22-40-43-50-30)35(49)45-17-15-44(2)16-18-45)25-11-13-28(14-12-25)41-33(47)29(26-8-4-3-5-9-26)20-31(46)36(37,38)27-10-6-7-24(19-27)21-39;1-4-42-30(15-16-37-42)31(43)22-27(24-9-7-5-6-8-10-24)34(45)38-29-14-13-26(21-28(29)36)23(2)32(39-33(44)25-11-12-25)35(46)41-19-17-40(3)18-20-41;1-7-25(4)37-33(35(44)40-21-19-39(6)20-22-40)26(5)27-13-15-29(16-14-27)38-34(43)30(28-11-9-24(3)10-12-28)23-32(42)31-17-18-36-41(31)8-2;1-5-31(42)39-32(34(44)37-22(4)23-13-14-23)21(3)25-15-16-28(27(35)19-25)38-33(43)26(24-11-9-7-8-10-12-24)20-30(41)29-17-18-36-40(29)6-2;1-20(29(39-31(45)27-19-37-40-47-27)32(46)42-15-13-41(2)14-16-42)22-9-12-26(25(34)17-22)38-30(44)24(21-7-5-3-4-6-8-21)18-28(43)33(35,36)23-10-11-23;1-4-41-26(11-12-36-41)31(43)38-30(22-7-5-20(2)6-8-22)27(42)18-24-10-9-23(17-25(24)34)21(3)29(33(45)40-13-15-46-16-14-40)37-32(44)28-19-35-39-47-28;/h7-8,11-14,17,24-25,28,30,33-34,39H,3-6,9-10,15-16,18-23,26H2,1-2H3,(H,49,55)(H,50,56);11-13,16,21,23-25,28,32-33H,3-10,14-15,17-20,22H2,1-2H3,(H,41,46)(H,42,48);6-7,10-14,19,22-23,26,29,32H,3-5,8-9,15-18,20H2,1-2H3,(H,41,47)(H,42,48);13-16,21,23-25,27,32H,4-12,17-20,22H2,1-3H3,(H,38,45)(H,39,44);13-18,24-26,28,30,33,37H,7-12,19-23H2,1-6H3,(H,38,43);15-19,21-24,26,32H,5-14,20H2,1-4H3,(H,37,44)(H,38,43)(H,39,42);9,12,17,19-21,23-24,29H,3-8,10-11,13-16,18H2,1-2H3,(H,38,44)(H,39,45);9-12,17,19-22,29-30H,4-8,13-16,18H2,1-3H3,(H,37,44)(H,38,43);1H2/t28-,34-,39+;23?,24-,25?,32+,33-;23-,29-,32+;23-,27-,32+;24?,25?,26-,28?,30-,33+;21-,22-,26-,32+;20-,24-,29+;20?,21-,22?,29+,30-;/m00000000./s1
InChIKeyKDZNYUWKLAUWQO-KEQVOJEGSA-N
XLogP39.94
TPSA1032.09 Ų
H-Bond Donors17
H-Bond Acceptors63
Rotatable Bonds100
Heavy Atoms386
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005423.74
LogP ≤ 539.94
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1063

Analyze (2S)-N-[4-[(2S,3R)-3-(butan-2-ylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cycloheptyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-4-oxopentanoyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-5-cyclopropyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cycloheptyl-N-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]cyclopropanecarboxamide;2-cyclopentyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(2S,3R)-3-(butan-2-ylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cycloheptyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-4-oxopentanoyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-5-cyclopropyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cycloheptyl-N-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]cyclopropanecarboxamide;2-cyclopentyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane?
The IUPAC name of (2S)-N-[4-[(2S,3R)-3-(butan-2-ylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cycloheptyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-4-oxopentanoyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-5-cyclopropyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cycloheptyl-N-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]cyclopropanecarboxamide;2-cyclopentyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane (CID 159106869) is (2S)-N-[4-[(2S,3R)-3-(butan-2-ylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cycloheptyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-4-oxopentanoyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-5-cyclopropyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cycloheptyl-N-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]cyclopropanecarboxamide;2-cyclopentyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane.
What is the SMILES notation for (2S)-N-[4-[(2S,3R)-3-(butan-2-ylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cycloheptyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-4-oxopentanoyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-5-cyclopropyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cycloheptyl-N-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]cyclopropanecarboxamide;2-cyclopentyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane?
The canonical SMILES for (2S)-N-[4-[(2S,3R)-3-(butan-2-ylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cycloheptyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-4-oxopentanoyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-5-cyclopropyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cycloheptyl-N-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]cyclopropanecarboxamide;2-cyclopentyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane is CC1CCC([C@H](NC(=O)c2ccnn2C2CCCC2)C(=O)Cc2ccc([C@H](C)[C@@H](NC(=O)C3(F)CC3)C(=O)N3CCOCC3)cc2F)CC1.CCC(=O)N[C@@H](C(=O)N[C@@H](C)C1CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1.CCC(C)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCC(C)CC2)cc1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)C2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCCC1.CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCOCC2)cc1F)C1CCC(C)CC1.C[C@@H](c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)C2CC2)C2CCCCCC2)c(F)c1)[C@@H](NC(=O)c1cnns1)C(=O)N1CCN(C)CC1.C[C@@H](c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)cc1)[C@@H](NC(=O)c1cnns1)C(=O)N1CCN(C)CC1.C[C@@H](c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCCC2)c(F)c1)[C@@H](NC(=O)c1ccnn1C1CCN(C)CC1)C(=O)N1CCOCC1.S.
What is the InChIKey of (2S)-N-[4-[(2S,3R)-3-(butan-2-ylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cycloheptyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-4-oxopentanoyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-5-cyclopropyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cycloheptyl-N-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]cyclopropanecarboxamide;2-cyclopentyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane?
The InChIKey is KDZNYUWKLAUWQO-KEQVOJEGSA-N. The full InChI is InChI=1S/C43H52F3N7O5.C37H49F2N5O5.C36H41F2N7O4S.C35H49FN6O4.C35H54N6O3.C34H48FN5O4.C33H43F3N6O4S.C33H42FN7O5S.H2S/c1-28(39(42(57)52-20-22-58-23-21-52)50-41(56)37-14-17-48-53(37)33-15-18-51(2)19-16-33)31-12-13-36(35(44)25-31)49-40(55)34(30-9-5-3-4-6-10-30)26-38(54)43(45,46)32-11-7-8-29(24-32)27-47;1-23-7-9-25(10-8-23)33(41-34(46)30-13-16-40-44(30)28-5-3-4-6-28)31(45)22-27-12-11-26(21-29(27)38)24(2)32(42-36(48)37(39)14-15-37)35(47)43-17-19-49-20-18-43;1-23(32(42-34(48)30-22-40-43-50-30)35(49)45-17-15-44(2)16-18-45)25-11-13-28(14-12-25)41-33(47)29(26-8-4-3-5-9-26)20-31(46)36(37,38)27-10-6-7-24(19-27)21-39;1-4-42-30(15-16-37-42)31(43)22-27(24-9-7-5-6-8-10-24)34(45)38-29-14-13-26(21-28(29)36)23(2)32(39-33(44)25-11-12-25)35(46)41-19-17-40(3)18-20-41;1-7-25(4)37-33(35(44)40-21-19-39(6)20-22-40)26(5)27-13-15-29(16-14-27)38-34(43)30(28-11-9-24(3)10-12-28)23-32(42)31-17-18-36-41(31)8-2;1-5-31(42)39-32(34(44)37-22(4)23-13-14-23)21(3)25-15-16-28(27(35)19-25)38-33(43)26(24-11-9-7-8-10-12-24)20-30(41)29-17-18-36-40(29)6-2;1-20(29(39-31(45)27-19-37-40-47-27)32(46)42-15-13-41(2)14-16-42)22-9-12-26(25(34)17-22)38-30(44)24(21-7-5-3-4-6-8-21)18-28(43)33(35,36)23-10-11-23;1-4-41-26(11-12-36-41)31(43)38-30(22-7-5-20(2)6-8-22)27(42)18-24-10-9-23(17-25(24)34)21(3)29(33(45)40-13-15-46-16-14-40)37-32(44)28-19-35-39-47-28;/h7-8,11-14,17,24-25,28,30,33-34,39H,3-6,9-10,15-16,18-23,26H2,1-2H3,(H,49,55)(H,50,56);11-13,16,21,23-25,28,32-33H,3-10,14-15,17-20,22H2,1-2H3,(H,41,46)(H,42,48);6-7,10-14,19,22-23,26,29,32H,3-5,8-9,15-18,20H2,1-2H3,(H,41,47)(H,42,48);13-16,21,23-25,27,32H,4-12,17-20,22H2,1-3H3,(H,38,45)(H,39,44);13-18,24-26,28,30,33,37H,7-12,19-23H2,1-6H3,(H,38,43);15-19,21-24,26,32H,5-14,20H2,1-4H3,(H,37,44)(H,38,43)(H,39,42);9,12,17,19-21,23-24,29H,3-8,10-11,13-16,18H2,1-2H3,(H,38,44)(H,39,45);9-12,17,19-22,29-30H,4-8,13-16,18H2,1-3H3,(H,37,44)(H,38,43);1H2/t28-,34-,39+;23?,24-,25?,32+,33-;23-,29-,32+;23-,27-,32+;24?,25?,26-,28?,30-,33+;21-,22-,26-,32+;20-,24-,29+;20?,21-,22?,29+,30-;/m00000000./s1.
What are the key properties of (2S)-N-[4-[(2S,3R)-3-(butan-2-ylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cycloheptyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-4-oxopentanoyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-5-cyclopropyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cycloheptyl-N-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]cyclopropanecarboxamide;2-cyclopentyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane?
(2S)-N-[4-[(2S,3R)-3-(butan-2-ylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cycloheptyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-4-oxopentanoyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-5-cyclopropyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cycloheptyl-N-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]cyclopropanecarboxamide;2-cyclopentyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane has a molecular weight of 5423.74 g/mol, XLogP of 39.94, 100 rotatable bonds, 17 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[(2S,3R)-3-(butan-2-ylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-4-(2-ethylpyrazol-3-yl)-2-(4-methylcyclohexyl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cycloheptyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-4-oxopentanoyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-5-cyclopropyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;(2S)-2-cycloheptyl-N-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]cyclopropanecarboxamide;2-cyclopentyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-morpholin-4-yl-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide;sulfane is sourced from PubChem (CID 159106869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).