N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide

C138H203F4N29O20 — CID 161177789

IUPACN-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)C(C)(C)C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(CC)[C@@H](C)C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(CC)[C@H](C)C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2CC)C2CCC(C)CC2)c(F)c1.CCc1nonc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)N(C)C2CC2)C(=O)N2CCN(C)C(C)(C)C2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C36H53FN8O5.3C34H50FN7O5/c1-8-27-31(42-50-41-27)33(47)39-30(23-11-9-21(2)10-12-23)32(46)38-28-16-13-24(19-26(28)37)22(3)29(40-35(49)44(7)25-14-15-25)34(48)45-18-17-43(6)36(4,5)20-45;1-8-25-30(40-47-39-25)32(45)38-29(22-12-10-20(3)11-13-22)31(44)36-26-15-14-23(18-24(26)35)21(4)28(37-27(43)9-2)33(46)42-17-16-41(7)34(5,6)19-42;2*1-7-26-31(40-47-39-26)33(45)38-30(23-12-10-20(4)11-13-23)32(44)36-27-15-14-24(18-25(27)35)22(6)29(37-28(43)8-2)34(46)42-17-16-41(9-3)21(5)19-42/h13,16,19,21-23,25,29-30H,8-12,14-15,17-18,20H2,1-7H3,(H,38,46)(H,39,47)(H,40,49);14-15,18,20-22,28-29H,8-13,16-17,19H2,1-7H3,(H,36,44)(H,37,43)(H,38,45);2*14-15,18,20-23,29-30H,7-13,16-17,19H2,1-6H3,(H,36,44)(H,37,43)(H,38,45)/t21?,22-,23?,29+,30-;20?,21-,22?,28+,29-;20?,21-,22+,23?,29-,30+;20?,21-,22-,23?,29+,30-/m0010/s1
InChIKeyUSAUJZVUEIHZKY-JDZRZRSYSA-N
MW2664.32 g/mol
LogP15.82
Rot. Bonds46

About N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide

N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 161177789) has the molecular formula C138H203F4N29O20 and a molecular weight of 2664.32 g/mol. Its IUPAC name is N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide
PubChem CID161177789
Molecular FormulaC138H203F4N29O20
Molecular Weight2664.32 g/mol
Exact Mass2662.57
IUPAC NameN-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)C(C)(C)C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(CC)[C@@H](C)C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(CC)[C@H](C)C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2CC)C2CCC(C)CC2)c(F)c1.CCc1nonc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)N(C)C2CC2)C(=O)N2CCN(C)C(C)(C)C2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C36H53FN8O5.3C34H50FN7O5/c1-8-27-31(42-50-41-27)33(47)39-30(23-11-9-21(2)10-12-23)32(46)38-28-16-13-24(19-26(28)37)22(3)29(40-35(49)44(7)25-14-15-25)34(48)45-18-17-43(6)36(4,5)20-45;1-8-25-30(40-47-39-25)32(45)38-29(22-12-10-20(3)11-13-22)31(44)36-26-15-14-23(18-24(26)35)21(4)28(37-27(43)9-2)33(46)42-17-16-41(7)34(5,6)19-42;2*1-7-26-31(40-47-39-26)33(45)38-30(23-12-10-20(4)11-13-23)32(44)36-27-15-14-24(18-25(27)35)22(6)29(37-28(43)8-2)34(46)42-17-16-41(9-3)21(5)19-42/h13,16,19,21-23,25,29-30H,8-12,14-15,17-18,20H2,1-7H3,(H,38,46)(H,39,47)(H,40,49);14-15,18,20-22,28-29H,8-13,16-17,19H2,1-7H3,(H,36,44)(H,37,43)(H,38,45);2*14-15,18,20-23,29-30H,7-13,16-17,19H2,1-6H3,(H,36,44)(H,37,43)(H,38,45)/t21?,22-,23?,29+,30-;20?,21-,22?,28+,29-;20?,21-,22+,23?,29-,30+;20?,21-,22-,23?,29+,30-/m0010/s1
InChIKeyUSAUJZVUEIHZKY-JDZRZRSYSA-N
XLogP15.82
TPSA602.32 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds46
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002664.32
LogP ≤ 515.82
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Analyze N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide with MolForge

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Related Compounds

N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(ethyl)carbamoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 156188736
N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 156188908
N-[(1S)-2-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 156189032
N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 156189039
4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(pyrrolidine-1-carbonylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide
CID 156189120
N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 156189128
N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 156189129
N-[(1S)-2-[4-[(2S,3R)-3-[(2-cyclopropyl-2,2-difluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[(2-fluoro-2-methylpropanoyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-(2-methylpropanoylamino)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;(3R)-4-[[(2R,3S)-3-[4-[[(2S)-2-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoic acid
CID 158421200
N-[(1S)-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 158679780
N-[(1S)-2-[4-[(2S,3R)-3-(cyclopropanecarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-3-[[(2R)-2-fluoropropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
CID 159534719
N-[(1S)-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluorobutanoylamino)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 159630415
N-[(1S)-3-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;N-[(1S)-3-[4-[(2S,3R)-3-(2,2-difluoropropanoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[[(2R)-2-fluoropropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide
CID 167706667

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide (CID 161177789) is N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)C(C)(C)C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(CC)[C@@H](C)C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(CC)[C@H](C)C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2CC)C2CCC(C)CC2)c(F)c1.CCc1nonc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)N(C)C2CC2)C(=O)N2CCN(C)C(C)(C)C2)cc1F)C1CCC(C)CC1.
What is the InChIKey of N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is USAUJZVUEIHZKY-JDZRZRSYSA-N. The full InChI is InChI=1S/C36H53FN8O5.3C34H50FN7O5/c1-8-27-31(42-50-41-27)33(47)39-30(23-11-9-21(2)10-12-23)32(46)38-28-16-13-24(19-26(28)37)22(3)29(40-35(49)44(7)25-14-15-25)34(48)45-18-17-43(6)36(4,5)20-45;1-8-25-30(40-47-39-25)32(45)38-29(22-12-10-20(3)11-13-22)31(44)36-26-15-14-23(18-24(26)35)21(4)28(37-27(43)9-2)33(46)42-17-16-41(7)34(5,6)19-42;2*1-7-26-31(40-47-39-26)33(45)38-30(23-12-10-20(4)11-13-23)32(44)36-27-15-14-24(18-25(27)35)22(6)29(37-28(43)8-2)34(46)42-17-16-41(9-3)21(5)19-42/h13,16,19,21-23,25,29-30H,8-12,14-15,17-18,20H2,1-7H3,(H,38,46)(H,39,47)(H,40,49);14-15,18,20-22,28-29H,8-13,16-17,19H2,1-7H3,(H,36,44)(H,37,43)(H,38,45);2*14-15,18,20-23,29-30H,7-13,16-17,19H2,1-6H3,(H,36,44)(H,37,43)(H,38,45)/t21?,22-,23?,29+,30-;20?,21-,22?,28+,29-;20?,21-,22+,23?,29-,30+;20?,21-,22-,23?,29+,30-/m0010/s1.
What are the key properties of N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide?
N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 2664.32 g/mol, XLogP of 15.82, 46 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-[(2S,3R)-3-[[cyclopropyl(methyl)carbamoyl]amino]-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[4-[(2S,3R)-4-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 161177789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).