N-[(1S)-3-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-[(3S)-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-difluorobutanoylamino)-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-[(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)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide

C141H197F9N24O20 — CID 167706918

IUPACN-[(1S)-3-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-[(3S)-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-difluorobutanoylamino)-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-[(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)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
SMILESCCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)C(C)(F)F)C(=O)N2CCN(C)[C@H](C)C2)cc1F)C1CCC(C)CC1.CCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)C(F)(F)CC)C(=O)N2CCN(C)[C@H](C)C2)cc1F)C1CCC(C)CC1.CCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)C2(F)CCC2)C(=O)N2CCN(C)[C@H](C)C2)cc1F)C1CCC(C)CC1.CCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)CC2CC2)C(=O)N2CCN(C)[C@@H](C)C2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C36H50F2N6O5.C36H51FN6O5.C35H49F3N6O5.C34H47F3N6O5/c1-6-28-32(42-49-41-28)33(46)39-31(24-10-8-21(2)9-11-24)29(45)19-26-13-12-25(18-27(26)37)23(4)30(40-35(48)36(38)14-7-15-36)34(47)44-17-16-43(5)22(3)20-44;1-6-29-34(41-48-40-29)35(46)39-33(25-11-7-21(2)8-12-25)30(44)19-27-14-13-26(18-28(27)37)23(4)32(38-31(45)17-24-9-10-24)36(47)43-16-15-42(5)22(3)20-43;1-7-27-31(42-49-41-27)32(46)39-30(23-11-9-20(3)10-12-23)28(45)18-25-14-13-24(17-26(25)36)22(5)29(40-34(48)35(37,38)8-2)33(47)44-16-15-43(6)21(4)19-44;1-7-26-30(41-48-40-26)31(45)38-29(22-10-8-19(2)9-11-22)27(44)17-24-13-12-23(16-25(24)35)21(4)28(39-33(47)34(5,36)37)32(46)43-15-14-42(6)20(3)18-43/h12-13,18,21-24,30-31H,6-11,14-17,19-20H2,1-5H3,(H,39,46)(H,40,48);13-14,18,21-25,32-33H,6-12,15-17,19-20H2,1-5H3,(H,38,45)(H,39,46);13-14,17,20-23,29-30H,7-12,15-16,18-19H2,1-6H3,(H,39,46)(H,40,48);12-13,16,19-22,28-29H,7-11,14-15,17-18H2,1-6H3,(H,38,45)(H,39,47)/t21?,22-,23+,24?,30-,31+;21?,22-,23-,25?,32+,33-;20?,21-,22+,23?,29-,30+;19?,20-,21+,22?,28-,29+/m1011/s1
InChIKeyZFQLKJAPRVGSML-DZLAVFIPSA-N
MW2719.26 g/mol
LogP16.43
Rot. Bonds50

About N-[(1S)-3-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-[(3S)-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-difluorobutanoylamino)-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-[(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)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-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-cyclopropylacetyl)amino]-4-[(3S)-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-difluorobutanoylamino)-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-[(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)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 167706918) has the molecular formula C141H197F9N24O20 and a molecular weight of 2719.26 g/mol. Its IUPAC name is N-[(1S)-3-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-[(3S)-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-difluorobutanoylamino)-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-[(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)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-[(3S)-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-difluorobutanoylamino)-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-[(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)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID167706918
Molecular FormulaC141H197F9N24O20
Molecular Weight2719.26 g/mol
Exact Mass2717.50
IUPAC NameN-[(1S)-3-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-[(3S)-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-difluorobutanoylamino)-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-[(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)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
SMILESCCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)C(C)(F)F)C(=O)N2CCN(C)[C@H](C)C2)cc1F)C1CCC(C)CC1.CCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)C(F)(F)CC)C(=O)N2CCN(C)[C@H](C)C2)cc1F)C1CCC(C)CC1.CCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)C2(F)CCC2)C(=O)N2CCN(C)[C@H](C)C2)cc1F)C1CCC(C)CC1.CCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)CC2CC2)C(=O)N2CCN(C)[C@@H](C)C2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C36H50F2N6O5.C36H51FN6O5.C35H49F3N6O5.C34H47F3N6O5/c1-6-28-32(42-49-41-28)33(46)39-31(24-10-8-21(2)9-11-24)29(45)19-26-13-12-25(18-27(26)37)23(4)30(40-35(48)36(38)14-7-15-36)34(47)44-17-16-43(5)22(3)20-44;1-6-29-34(41-48-40-29)35(46)39-33(25-11-7-21(2)8-12-25)30(44)19-27-14-13-26(18-28(27)37)23(4)32(38-31(45)17-24-9-10-24)36(47)43-16-15-42(5)22(3)20-43;1-7-27-31(42-49-41-27)32(46)39-30(23-11-9-20(3)10-12-23)28(45)18-25-14-13-24(17-26(25)36)22(5)29(40-34(48)35(37,38)8-2)33(47)44-16-15-43(6)21(4)19-44;1-7-26-30(41-48-40-26)31(45)38-29(22-10-8-19(2)9-11-22)27(44)17-24-13-12-23(16-25(24)35)21(4)28(39-33(47)34(5,36)37)32(46)43-15-14-42(6)20(3)18-43/h12-13,18,21-24,30-31H,6-11,14-17,19-20H2,1-5H3,(H,39,46)(H,40,48);13-14,18,21-25,32-33H,6-12,15-17,19-20H2,1-5H3,(H,38,45)(H,39,46);13-14,17,20-23,29-30H,7-12,15-16,18-19H2,1-6H3,(H,39,46)(H,40,48);12-13,16,19-22,28-29H,7-11,14-15,17-18H2,1-6H3,(H,38,45)(H,39,47)/t21?,22-,23+,24?,30-,31+;21?,22-,23-,25?,32+,33-;20?,21-,22+,23?,29-,30+;19?,20-,21+,22?,28-,29+/m1011/s1
InChIKeyZFQLKJAPRVGSML-DZLAVFIPSA-N
XLogP16.43
TPSA550.96 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds50
Heavy Atoms194
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002719.26
LogP ≤ 516.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Analyze N-[(1S)-3-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-[(3S)-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-difluorobutanoylamino)-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-[(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)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-[(3S)-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-difluorobutanoylamino)-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-[(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)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(1S)-3-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-[(3S)-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-difluorobutanoylamino)-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-[(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)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (CID 167706918) is N-[(1S)-3-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-[(3S)-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-difluorobutanoylamino)-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-[(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)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-3-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-[(3S)-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-difluorobutanoylamino)-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-[(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)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(1S)-3-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-[(3S)-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-difluorobutanoylamino)-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-[(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)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is CCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)C(C)(F)F)C(=O)N2CCN(C)[C@H](C)C2)cc1F)C1CCC(C)CC1.CCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)C(F)(F)CC)C(=O)N2CCN(C)[C@H](C)C2)cc1F)C1CCC(C)CC1.CCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)C2(F)CCC2)C(=O)N2CCN(C)[C@H](C)C2)cc1F)C1CCC(C)CC1.CCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)CC2CC2)C(=O)N2CCN(C)[C@@H](C)C2)cc1F)C1CCC(C)CC1.
What is the InChIKey of N-[(1S)-3-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-[(3S)-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-difluorobutanoylamino)-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-[(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)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is ZFQLKJAPRVGSML-DZLAVFIPSA-N. The full InChI is InChI=1S/C36H50F2N6O5.C36H51FN6O5.C35H49F3N6O5.C34H47F3N6O5/c1-6-28-32(42-49-41-28)33(46)39-31(24-10-8-21(2)9-11-24)29(45)19-26-13-12-25(18-27(26)37)23(4)30(40-35(48)36(38)14-7-15-36)34(47)44-17-16-43(5)22(3)20-44;1-6-29-34(41-48-40-29)35(46)39-33(25-11-7-21(2)8-12-25)30(44)19-27-14-13-26(18-28(27)37)23(4)32(38-31(45)17-24-9-10-24)36(47)43-16-15-42(5)22(3)20-43;1-7-27-31(42-49-41-27)32(46)39-30(23-11-9-20(3)10-12-23)28(45)18-25-14-13-24(17-26(25)36)22(5)29(40-34(48)35(37,38)8-2)33(47)44-16-15-43(6)21(4)19-44;1-7-26-30(41-48-40-26)31(45)38-29(22-10-8-19(2)9-11-22)27(44)17-24-13-12-23(16-25(24)35)21(4)28(39-33(47)34(5,36)37)32(46)43-15-14-42(6)20(3)18-43/h12-13,18,21-24,30-31H,6-11,14-17,19-20H2,1-5H3,(H,39,46)(H,40,48);13-14,18,21-25,32-33H,6-12,15-17,19-20H2,1-5H3,(H,38,45)(H,39,46);13-14,17,20-23,29-30H,7-12,15-16,18-19H2,1-6H3,(H,39,46)(H,40,48);12-13,16,19-22,28-29H,7-11,14-15,17-18H2,1-6H3,(H,38,45)(H,39,47)/t21?,22-,23+,24?,30-,31+;21?,22-,23-,25?,32+,33-;20?,21-,22+,23?,29-,30+;19?,20-,21+,22?,28-,29+/m1011/s1.
What are the key properties of N-[(1S)-3-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-[(3S)-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-difluorobutanoylamino)-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-[(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)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-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-cyclopropylacetyl)amino]-4-[(3S)-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-difluorobutanoylamino)-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-[(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)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 2719.26 g/mol, XLogP of 16.43, 50 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-[(3S)-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-difluorobutanoylamino)-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-[(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)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[(1-fluorocyclobutanecarbonyl)amino]-4-oxobutan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 167706918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).