N-[(1S)-3-[4-[(2S,3R)-3-[(2-cyclopropyl-2,2-difluoroacetyl)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;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[[(2S)-2-methoxypropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[[(2S)-oxolane-2-carbonyl]amino]butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide

C137H192F6N24O23 — CID 167648942

IUPACN-[(1S)-3-[4-[(2S,3R)-3-[(2-cyclopropyl-2,2-difluoroacetyl)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;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[[(2S)-2-methoxypropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[[(2S)-oxolane-2-carbonyl]amino]butan-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(F)(F)C2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.CCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)COC)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]2CCCO2)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)OC)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C35H47F3N6O5.C35H49FN6O6.C34H49FN6O6.C33H47FN6O6/c1-5-27-31(42-49-41-27)32(46)39-30(22-8-6-20(2)7-9-22)28(45)19-24-11-10-23(18-26(24)36)21(3)29(33(47)44-16-14-43(4)15-17-44)40-34(48)35(37,38)25-12-13-25;1-5-27-32(40-48-39-27)34(45)38-31(23-10-8-21(2)9-11-23)28(43)20-25-13-12-24(19-26(25)36)22(3)30(37-33(44)29-7-6-18-47-29)35(46)42-16-14-41(4)15-17-42;1-7-27-31(39-47-38-27)33(44)37-30(23-10-8-20(2)9-11-23)28(42)19-25-13-12-24(18-26(25)35)21(3)29(36-32(43)22(4)46-6)34(45)41-16-14-40(5)15-17-41;1-6-26-31(38-46-37-26)32(43)36-30(22-9-7-20(2)8-10-22)27(41)18-24-12-11-23(17-25(24)34)21(3)29(35-28(42)19-45-5)33(44)40-15-13-39(4)14-16-40/h10-11,18,20-22,25,29-30H,5-9,12-17,19H2,1-4H3,(H,39,46)(H,40,48);12-13,19,21-23,29-31H,5-11,14-18,20H2,1-4H3,(H,37,44)(H,38,45);12-13,18,20-23,29-30H,7-11,14-17,19H2,1-6H3,(H,36,43)(H,37,44);11-12,17,20-22,29-30H,6-10,13-16,18-19H2,1-5H3,(H,35,42)(H,36,43)/t20?,21-,22?,29+,30-;21?,22-,23?,29-,30+,31-;20?,21-,22-,23?,29+,30-;20?,21-,22?,29+,30-/m0000/s1
InChIKeyQHGCAKZVCSQDKO-SGMYHRBPSA-N
MW2657.18 g/mol
LogP12.39
Rot. Bonds51

About N-[(1S)-3-[4-[(2S,3R)-3-[(2-cyclopropyl-2,2-difluoroacetyl)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;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[[(2S)-2-methoxypropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[[(2S)-oxolane-2-carbonyl]amino]butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide

N-[(1S)-3-[4-[(2S,3R)-3-[(2-cyclopropyl-2,2-difluoroacetyl)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;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[[(2S)-2-methoxypropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[[(2S)-oxolane-2-carbonyl]amino]butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 167648942) has the molecular formula C137H192F6N24O23 and a molecular weight of 2657.18 g/mol. Its IUPAC name is N-[(1S)-3-[4-[(2S,3R)-3-[(2-cyclopropyl-2,2-difluoroacetyl)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;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[[(2S)-2-methoxypropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[[(2S)-oxolane-2-carbonyl]amino]butan-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-cyclopropyl-2,2-difluoroacetyl)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;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[[(2S)-2-methoxypropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[[(2S)-oxolane-2-carbonyl]amino]butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide
PubChem CID167648942
Molecular FormulaC137H192F6N24O23
Molecular Weight2657.18 g/mol
Exact Mass2655.45
IUPAC NameN-[(1S)-3-[4-[(2S,3R)-3-[(2-cyclopropyl-2,2-difluoroacetyl)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;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[[(2S)-2-methoxypropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[[(2S)-oxolane-2-carbonyl]amino]butan-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(F)(F)C2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.CCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)COC)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]2CCCO2)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)OC)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C35H47F3N6O5.C35H49FN6O6.C34H49FN6O6.C33H47FN6O6/c1-5-27-31(42-49-41-27)32(46)39-30(22-8-6-20(2)7-9-22)28(45)19-24-11-10-23(18-26(24)36)21(3)29(33(47)44-16-14-43(4)15-17-44)40-34(48)35(37,38)25-12-13-25;1-5-27-32(40-48-39-27)34(45)38-31(23-10-8-21(2)9-11-23)28(43)20-25-13-12-24(19-26(25)36)22(3)30(37-33(44)29-7-6-18-47-29)35(46)42-16-14-41(4)15-17-42;1-7-27-31(39-47-38-27)33(44)37-30(23-10-8-20(2)9-11-23)28(42)19-25-13-12-24(18-26(25)35)21(3)29(36-32(43)22(4)46-6)34(45)41-16-14-40(5)15-17-41;1-6-26-31(38-46-37-26)32(43)36-30(22-9-7-20(2)8-10-22)27(41)18-24-12-11-23(17-25(24)34)21(3)29(35-28(42)19-45-5)33(44)40-15-13-39(4)14-16-40/h10-11,18,20-22,25,29-30H,5-9,12-17,19H2,1-4H3,(H,39,46)(H,40,48);12-13,19,21-23,29-31H,5-11,14-18,20H2,1-4H3,(H,37,44)(H,38,45);12-13,18,20-23,29-30H,7-11,14-17,19H2,1-6H3,(H,36,43)(H,37,44);11-12,17,20-22,29-30H,6-10,13-16,18-19H2,1-5H3,(H,35,42)(H,36,43)/t20?,21-,22?,29+,30-;21?,22-,23?,29-,30+,31-;20?,21-,22-,23?,29+,30-;20?,21-,22?,29+,30-/m0000/s1
InChIKeyQHGCAKZVCSQDKO-SGMYHRBPSA-N
XLogP12.39
TPSA578.65 Ų
H-Bond Donors8
H-Bond Acceptors35
Rotatable Bonds51
Heavy Atoms190
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002657.18
LogP ≤ 512.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1035

Analyze N-[(1S)-3-[4-[(2S,3R)-3-[(2-cyclopropyl-2,2-difluoroacetyl)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;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[[(2S)-2-methoxypropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[[(2S)-oxolane-2-carbonyl]amino]butan-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-cyclopropyl-2,2-difluoroacetyl)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;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[[(2S)-2-methoxypropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[[(2S)-oxolane-2-carbonyl]amino]butan-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-cyclopropyl-2,2-difluoroacetyl)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;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[[(2S)-2-methoxypropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[[(2S)-oxolane-2-carbonyl]amino]butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide (CID 167648942) is N-[(1S)-3-[4-[(2S,3R)-3-[(2-cyclopropyl-2,2-difluoroacetyl)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;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[[(2S)-2-methoxypropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[[(2S)-oxolane-2-carbonyl]amino]butan-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-cyclopropyl-2,2-difluoroacetyl)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;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[[(2S)-2-methoxypropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[[(2S)-oxolane-2-carbonyl]amino]butan-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-cyclopropyl-2,2-difluoroacetyl)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;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[[(2S)-2-methoxypropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[[(2S)-oxolane-2-carbonyl]amino]butan-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(F)(F)C2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.CCc1nonc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)COC)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]2CCCO2)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)OC)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.
What is the InChIKey of N-[(1S)-3-[4-[(2S,3R)-3-[(2-cyclopropyl-2,2-difluoroacetyl)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;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[[(2S)-2-methoxypropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[[(2S)-oxolane-2-carbonyl]amino]butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is QHGCAKZVCSQDKO-SGMYHRBPSA-N. The full InChI is InChI=1S/C35H47F3N6O5.C35H49FN6O6.C34H49FN6O6.C33H47FN6O6/c1-5-27-31(42-49-41-27)32(46)39-30(22-8-6-20(2)7-9-22)28(45)19-24-11-10-23(18-26(24)36)21(3)29(33(47)44-16-14-43(4)15-17-44)40-34(48)35(37,38)25-12-13-25;1-5-27-32(40-48-39-27)34(45)38-31(23-10-8-21(2)9-11-23)28(43)20-25-13-12-24(19-26(25)36)22(3)30(37-33(44)29-7-6-18-47-29)35(46)42-16-14-41(4)15-17-42;1-7-27-31(39-47-38-27)33(44)37-30(23-10-8-20(2)9-11-23)28(42)19-25-13-12-24(18-26(25)35)21(3)29(36-32(43)22(4)46-6)34(45)41-16-14-40(5)15-17-41;1-6-26-31(38-46-37-26)32(43)36-30(22-9-7-20(2)8-10-22)27(41)18-24-12-11-23(17-25(24)34)21(3)29(35-28(42)19-45-5)33(44)40-15-13-39(4)14-16-40/h10-11,18,20-22,25,29-30H,5-9,12-17,19H2,1-4H3,(H,39,46)(H,40,48);12-13,19,21-23,29-31H,5-11,14-18,20H2,1-4H3,(H,37,44)(H,38,45);12-13,18,20-23,29-30H,7-11,14-17,19H2,1-6H3,(H,36,43)(H,37,44);11-12,17,20-22,29-30H,6-10,13-16,18-19H2,1-5H3,(H,35,42)(H,36,43)/t20?,21-,22?,29+,30-;21?,22-,23?,29-,30+,31-;20?,21-,22-,23?,29+,30-;20?,21-,22?,29+,30-/m0000/s1.
What are the key properties of N-[(1S)-3-[4-[(2S,3R)-3-[(2-cyclopropyl-2,2-difluoroacetyl)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;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[[(2S)-2-methoxypropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[[(2S)-oxolane-2-carbonyl]amino]butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide?
N-[(1S)-3-[4-[(2S,3R)-3-[(2-cyclopropyl-2,2-difluoroacetyl)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;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[[(2S)-2-methoxypropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[[(2S)-oxolane-2-carbonyl]amino]butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 2657.18 g/mol, XLogP of 12.39, 51 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-[(2S,3R)-3-[(2-cyclopropyl-2,2-difluoroacetyl)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;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-3-[[(2S)-2-methoxypropanoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide;4-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-[[(2S)-oxolane-2-carbonyl]amino]butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 167648942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).