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

C135H187F9N24O20 — CID 167706667

IUPACN-[(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
SMILESCCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)C(C)(F)F)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.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)CC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.CCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)[C@@H](C)F)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C35H49FN6O5.C34H47F3N6O5.C33H45F3N6O5.C33H46F2N6O5/c1-5-28-33(40-47-39-28)34(45)38-32(24-10-6-21(2)7-11-24)29(43)20-26-13-12-25(19-27(26)36)22(3)31(37-30(44)18-23-8-9-23)35(46)42-16-14-41(4)15-17-42;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;1-6-25-29(40-47-39-25)30(44)37-28(21-9-7-19(2)8-10-21)26(43)18-23-12-11-22(17-24(23)34)20(3)27(38-32(46)33(4,35)36)31(45)42-15-13-41(5)14-16-42;1-6-26-30(39-46-38-26)32(44)37-29(22-9-7-19(2)8-10-22)27(42)18-24-12-11-23(17-25(24)35)20(3)28(36-31(43)21(4)34)33(45)41-15-13-40(5)14-16-41/h12-13,19,21-24,31-32H,5-11,14-18,20H2,1-4H3,(H,37,44)(H,38,45);12-13,16,19-22,28-29H,7-11,14-15,17-18H2,1-6H3,(H,38,45)(H,39,47);11-12,17,19-21,27-28H,6-10,13-16,18H2,1-5H3,(H,37,44)(H,38,46);11-12,17,19-22,28-29H,6-10,13-16,18H2,1-5H3,(H,36,43)(H,37,44)/t21?,22-,24?,31+,32-;19?,20-,21+,22?,28-,29+;19?,20-,21?,27+,28-;19?,20-,21+,22?,28+,29-/m0100/s1
InChIKeyZETPZKCSNGAZRE-JUWKGQJCSA-N
MW2637.11 g/mol
LogP14.34
Rot. Bonds49

About 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

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 (PubChem CID 167706667) has the molecular formula C135H187F9N24O20 and a molecular weight of 2637.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID167706667
Molecular FormulaC135H187F9N24O20
Molecular Weight2637.11 g/mol
Exact Mass2635.42
IUPAC NameN-[(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
SMILESCCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)C(C)(F)F)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.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)CC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.CCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)[C@@H](C)F)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C35H49FN6O5.C34H47F3N6O5.C33H45F3N6O5.C33H46F2N6O5/c1-5-28-33(40-47-39-28)34(45)38-32(24-10-6-21(2)7-11-24)29(43)20-26-13-12-25(19-27(26)36)22(3)31(37-30(44)18-23-8-9-23)35(46)42-16-14-41(4)15-17-42;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;1-6-25-29(40-47-39-25)30(44)37-28(21-9-7-19(2)8-10-21)26(43)18-23-12-11-22(17-24(23)34)20(3)27(38-32(46)33(4,35)36)31(45)42-15-13-41(5)14-16-42;1-6-26-30(39-46-38-26)32(44)37-29(22-9-7-19(2)8-10-22)27(42)18-24-12-11-23(17-25(24)35)20(3)28(36-31(43)21(4)34)33(45)41-15-13-40(5)14-16-41/h12-13,19,21-24,31-32H,5-11,14-18,20H2,1-4H3,(H,37,44)(H,38,45);12-13,16,19-22,28-29H,7-11,14-15,17-18H2,1-6H3,(H,38,45)(H,39,47);11-12,17,19-21,27-28H,6-10,13-16,18H2,1-5H3,(H,37,44)(H,38,46);11-12,17,19-22,28-29H,6-10,13-16,18H2,1-5H3,(H,36,43)(H,37,44)/t21?,22-,24?,31+,32-;19?,20-,21+,22?,28-,29+;19?,20-,21?,27+,28-;19?,20-,21+,22?,28+,29-/m0100/s1
InChIKeyZETPZKCSNGAZRE-JUWKGQJCSA-N
XLogP14.34
TPSA550.96 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds49
Heavy Atoms188
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002637.11
LogP ≤ 514.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Analyze 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 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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)C(C)(F)F)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.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)CC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.CCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)[C@@H](C)F)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.
What is the InChIKey of 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?
The InChIKey is ZETPZKCSNGAZRE-JUWKGQJCSA-N. The full InChI is InChI=1S/C35H49FN6O5.C34H47F3N6O5.C33H45F3N6O5.C33H46F2N6O5/c1-5-28-33(40-47-39-28)34(45)38-32(24-10-6-21(2)7-11-24)29(43)20-26-13-12-25(19-27(26)36)22(3)31(37-30(44)18-23-8-9-23)35(46)42-16-14-41(4)15-17-42;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;1-6-25-29(40-47-39-25)30(44)37-28(21-9-7-19(2)8-10-21)26(43)18-23-12-11-22(17-24(23)34)20(3)27(38-32(46)33(4,35)36)31(45)42-15-13-41(5)14-16-42;1-6-26-30(39-46-38-26)32(44)37-29(22-9-7-19(2)8-10-22)27(42)18-24-12-11-23(17-25(24)35)20(3)28(36-31(43)21(4)34)33(45)41-15-13-40(5)14-16-41/h12-13,19,21-24,31-32H,5-11,14-18,20H2,1-4H3,(H,37,44)(H,38,45);12-13,16,19-22,28-29H,7-11,14-15,17-18H2,1-6H3,(H,38,45)(H,39,47);11-12,17,19-21,27-28H,6-10,13-16,18H2,1-5H3,(H,37,44)(H,38,46);11-12,17,19-22,28-29H,6-10,13-16,18H2,1-5H3,(H,36,43)(H,37,44)/t21?,22-,24?,31+,32-;19?,20-,21+,22?,28-,29+;19?,20-,21?,27+,28-;19?,20-,21+,22?,28+,29-/m0100/s1.
What are the key properties of 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?
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 has a molecular weight of 2637.11 g/mol, XLogP of 14.34, 49 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-(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 is sourced from PubChem (CID 167706667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).