bis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(N-[(1S)-3-[4-[(2S)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(2-fluoropropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide);(2S)-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide

C279H396F18N48O35 — CID 159665590

IUPACbis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(N-[(1S)-3-[4-[(2S)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(2-fluoropropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide);(2S)-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)c2ccnn2CC)C(C)C2CCC(F)(F)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)c2ccnn2CC)C(C)C2CCC(F)(F)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)c2nonc2CC)C(C)C2CCC(F)(F)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)c2nonc2CC)C(C)C2CCC(F)(F)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)[C@H](C)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2nonc2CC)[C@H](C)C2CCC(C)CC2)c(F)c1.CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)C(NC(=O)C(C)F)C(=O)N2CCN(C)[C@@H](C)C2)cc1F)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)C(NC(=O)C(C)F)C(=O)N2CCN(C)[C@@H](C)C2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C36H53FN6O4.2C35H49F3N6O4.2C35H50F2N6O4.C35H51FN6O5.2C34H47F3N6O5/c1-7-33(45)40-34(36(47)42-19-17-41(6)18-20-42)25(5)27-13-14-30(29(37)21-27)39-35(46)28(24(4)26-11-9-23(3)10-12-26)22-32(44)31-15-16-38-43(31)8-2;2*1-6-31(46)41-32(34(48)43-18-16-42(5)17-19-43)23(4)25-8-9-28(27(36)20-25)40-33(47)26(21-30(45)29-12-15-39-44(29)7-2)22(3)24-10-13-35(37,38)14-11-24;2*1-7-43-29(14-15-38-43)34(46)40-32(25-10-8-21(2)9-11-25)30(44)19-27-13-12-26(18-28(27)37)23(4)31(39-33(45)24(5)36)35(47)42-17-16-41(6)22(3)20-42;1-7-28-33(40-47-39-28)30(43)20-26(22(4)24-11-9-21(3)10-12-24)34(45)37-29-14-13-25(19-27(29)36)23(5)32(38-31(44)8-2)35(46)42-17-15-41(6)16-18-42;2*1-6-26-31(41-48-40-26)28(44)19-24(20(3)22-10-12-34(36,37)13-11-22)32(46)38-27-9-8-23(18-25(27)35)21(4)30(39-29(45)7-2)33(47)43-16-14-42(5)15-17-43/h13-16,21,23-26,28,34H,7-12,17-20,22H2,1-6H3,(H,39,46)(H,40,45);2*8-9,12,15,20,22-24,26,32H,6-7,10-11,13-14,16-19,21H2,1-5H3,(H,40,47)(H,41,46);2*12-15,18,21-25,31-32H,7-11,16-17,19-20H2,1-6H3,(H,39,45)(H,40,46);13-14,19,21-24,26,32H,7-12,15-18,20H2,1-6H3,(H,37,45)(H,38,44);2*8-9,18,20-22,24,30H,6-7,10-17,19H2,1-5H3,(H,38,46)(H,39,45)/t23?,24-,25+,26?,28+,34-;2*22?,23-,26?,32+;2*21?,22-,23-,24?,25?,31?,32-;21?,22-,23+,24?,26+,32-;2*20?,21-,24?,30+/m10000100/s1
InChIKeyMTIZPUVCJFXUBA-GNRXGEANSA-N
MW5324.50 g/mol
LogP37.59
Rot. Bonds102

About bis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(N-[(1S)-3-[4-[(2S)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(2-fluoropropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide);(2S)-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide

bis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(N-[(1S)-3-[4-[(2S)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(2-fluoropropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide);(2S)-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide (PubChem CID 159665590) has the molecular formula C279H396F18N48O35 and a molecular weight of 5324.50 g/mol. Its IUPAC name is bis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(N-[(1S)-3-[4-[(2S)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(2-fluoropropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide);(2S)-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide.

Molecular Properties

Compound Namebis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(N-[(1S)-3-[4-[(2S)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(2-fluoropropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide);(2S)-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide
PubChem CID159665590
Molecular FormulaC279H396F18N48O35
Molecular Weight5324.50 g/mol
Exact Mass5321.04
IUPAC Namebis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(N-[(1S)-3-[4-[(2S)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(2-fluoropropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide);(2S)-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)c2ccnn2CC)C(C)C2CCC(F)(F)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)c2ccnn2CC)C(C)C2CCC(F)(F)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)c2nonc2CC)C(C)C2CCC(F)(F)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)c2nonc2CC)C(C)C2CCC(F)(F)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)[C@H](C)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2nonc2CC)[C@H](C)C2CCC(C)CC2)c(F)c1.CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)C(NC(=O)C(C)F)C(=O)N2CCN(C)[C@@H](C)C2)cc1F)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)C(NC(=O)C(C)F)C(=O)N2CCN(C)[C@@H](C)C2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C36H53FN6O4.2C35H49F3N6O4.2C35H50F2N6O4.C35H51FN6O5.2C34H47F3N6O5/c1-7-33(45)40-34(36(47)42-19-17-41(6)18-20-42)25(5)27-13-14-30(29(37)21-27)39-35(46)28(24(4)26-11-9-23(3)10-12-26)22-32(44)31-15-16-38-43(31)8-2;2*1-6-31(46)41-32(34(48)43-18-16-42(5)17-19-43)23(4)25-8-9-28(27(36)20-25)40-33(47)26(21-30(45)29-12-15-39-44(29)7-2)22(3)24-10-13-35(37,38)14-11-24;2*1-7-43-29(14-15-38-43)34(46)40-32(25-10-8-21(2)9-11-25)30(44)19-27-13-12-26(18-28(27)37)23(4)31(39-33(45)24(5)36)35(47)42-17-16-41(6)22(3)20-42;1-7-28-33(40-47-39-28)30(43)20-26(22(4)24-11-9-21(3)10-12-24)34(45)37-29-14-13-25(19-27(29)36)23(5)32(38-31(44)8-2)35(46)42-17-15-41(6)16-18-42;2*1-6-26-31(41-48-40-26)28(44)19-24(20(3)22-10-12-34(36,37)13-11-22)32(46)38-27-9-8-23(18-25(27)35)21(4)30(39-29(45)7-2)33(47)43-16-14-42(5)15-17-43/h13-16,21,23-26,28,34H,7-12,17-20,22H2,1-6H3,(H,39,46)(H,40,45);2*8-9,12,15,20,22-24,26,32H,6-7,10-11,13-14,16-19,21H2,1-5H3,(H,40,47)(H,41,46);2*12-15,18,21-25,31-32H,7-11,16-17,19-20H2,1-6H3,(H,39,45)(H,40,46);13-14,19,21-24,26,32H,7-12,15-18,20H2,1-6H3,(H,37,45)(H,38,44);2*8-9,18,20-22,24,30H,6-7,10-17,19H2,1-5H3,(H,38,46)(H,39,45)/t23?,24-,25+,26?,28+,34-;2*22?,23-,26?,32+;2*21?,22-,23-,24?,25?,31?,32-;21?,22-,23+,24?,26+,32-;2*20?,21-,24?,30+/m10000100/s1
InChIKeyMTIZPUVCJFXUBA-GNRXGEANSA-N
XLogP37.59
TPSA996.42 Ų
H-Bond Donors16
H-Bond Acceptors59
Rotatable Bonds102
Heavy Atoms380
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005324.50
LogP ≤ 537.59
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1059

Analyze bis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(N-[(1S)-3-[4-[(2S)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(2-fluoropropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide);(2S)-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(N-[(1S)-3-[4-[(2S)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(2-fluoropropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide);(2S)-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide?
The IUPAC name of bis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(N-[(1S)-3-[4-[(2S)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(2-fluoropropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide);(2S)-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide (CID 159665590) is bis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(N-[(1S)-3-[4-[(2S)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(2-fluoropropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide);(2S)-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide.
What is the SMILES notation for bis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(N-[(1S)-3-[4-[(2S)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(2-fluoropropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide);(2S)-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide?
The canonical SMILES for bis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(N-[(1S)-3-[4-[(2S)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(2-fluoropropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide);(2S)-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)c2ccnn2CC)C(C)C2CCC(F)(F)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)c2ccnn2CC)C(C)C2CCC(F)(F)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)c2nonc2CC)C(C)C2CCC(F)(F)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)c2nonc2CC)C(C)C2CCC(F)(F)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)[C@H](C)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2nonc2CC)[C@H](C)C2CCC(C)CC2)c(F)c1.CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)C(NC(=O)C(C)F)C(=O)N2CCN(C)[C@@H](C)C2)cc1F)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)C(NC(=O)C(C)F)C(=O)N2CCN(C)[C@@H](C)C2)cc1F)C1CCC(C)CC1.
What is the InChIKey of bis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(N-[(1S)-3-[4-[(2S)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(2-fluoropropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide);(2S)-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide?
The InChIKey is MTIZPUVCJFXUBA-GNRXGEANSA-N. The full InChI is InChI=1S/C36H53FN6O4.2C35H49F3N6O4.2C35H50F2N6O4.C35H51FN6O5.2C34H47F3N6O5/c1-7-33(45)40-34(36(47)42-19-17-41(6)18-20-42)25(5)27-13-14-30(29(37)21-27)39-35(46)28(24(4)26-11-9-23(3)10-12-26)22-32(44)31-15-16-38-43(31)8-2;2*1-6-31(46)41-32(34(48)43-18-16-42(5)17-19-43)23(4)25-8-9-28(27(36)20-25)40-33(47)26(21-30(45)29-12-15-39-44(29)7-2)22(3)24-10-13-35(37,38)14-11-24;2*1-7-43-29(14-15-38-43)34(46)40-32(25-10-8-21(2)9-11-25)30(44)19-27-13-12-26(18-28(27)37)23(4)31(39-33(45)24(5)36)35(47)42-17-16-41(6)22(3)20-42;1-7-28-33(40-47-39-28)30(43)20-26(22(4)24-11-9-21(3)10-12-24)34(45)37-29-14-13-25(19-27(29)36)23(5)32(38-31(44)8-2)35(46)42-17-15-41(6)16-18-42;2*1-6-26-31(41-48-40-26)28(44)19-24(20(3)22-10-12-34(36,37)13-11-22)32(46)38-27-9-8-23(18-25(27)35)21(4)30(39-29(45)7-2)33(47)43-16-14-42(5)15-17-43/h13-16,21,23-26,28,34H,7-12,17-20,22H2,1-6H3,(H,39,46)(H,40,45);2*8-9,12,15,20,22-24,26,32H,6-7,10-11,13-14,16-19,21H2,1-5H3,(H,40,47)(H,41,46);2*12-15,18,21-25,31-32H,7-11,16-17,19-20H2,1-6H3,(H,39,45)(H,40,46);13-14,19,21-24,26,32H,7-12,15-18,20H2,1-6H3,(H,37,45)(H,38,44);2*8-9,18,20-22,24,30H,6-7,10-17,19H2,1-5H3,(H,38,46)(H,39,45)/t23?,24-,25+,26?,28+,34-;2*22?,23-,26?,32+;2*21?,22-,23-,24?,25?,31?,32-;21?,22-,23+,24?,26+,32-;2*20?,21-,24?,30+/m10000100/s1.
What are the key properties of bis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(N-[(1S)-3-[4-[(2S)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(2-fluoropropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide);(2S)-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide?
bis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(N-[(1S)-3-[4-[(2S)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(2-fluoropropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide);(2S)-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide has a molecular weight of 5324.50 g/mol, XLogP of 37.59, 102 rotatable bonds, 16 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(2-[1-(4,4-difluorocyclohexyl)ethyl]-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide);bis(N-[(1S)-3-[4-[(2S)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(2-fluoropropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide);(2S)-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[(1R)-1-(4-methylcyclohexyl)ethyl]-4-oxobutanamide is sourced from PubChem (CID 159665590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).