(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(4-methoxypyrazol-1-yl)-3-methylbutan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-phenoxypyrazol-1-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

C145H176N20O18S5 — CID 161131285

IUPAC(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(4-methoxypyrazol-1-yl)-3-methylbutan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-phenoxypyrazol-1-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
SMILESC=C(NC(CC)c1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](c1cc(C)no1)C(C)C.COc1cnn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)C)c1.Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](C)C2=CCC(c3scnc3C)C=C2)C(C)C)on1.Cc1ncsc1-c1ccc([C@H](C)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3ccccn3)cn2)cc1.Cc1ncsc1-c1ccc([C@H](C)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(Oc3ccccc3)cn2)cc1
InChIInChI=1S/C32H36N4O4S.C31H35N5O3S.C28H36N4O3S.C27H34N4O4S.C27H35N3O4S/c1-20(2)30(36-18-27(16-34-36)40-26-8-6-5-7-9-26)32(39)35-17-25(37)15-28(35)29(38)14-21(3)23-10-12-24(13-11-23)31-22(4)33-19-41-31;1-19(2)29(36-16-24(15-34-36)26-7-5-6-12-32-26)31(39)35-17-25(37)14-27(35)28(38)13-20(3)22-8-10-23(11-9-22)30-21(4)33-18-40-30;1-7-23(20-8-10-21(11-9-20)27-19(6)29-15-36-27)30-18(5)24-13-22(33)14-32(24)28(34)26(16(2)3)25-12-17(4)31-35-25;1-16(2)25(31-14-22(35-5)12-29-31)27(34)30-13-21(32)11-23(30)24(33)10-17(3)19-6-8-20(9-7-19)26-18(4)28-15-36-26;1-15(2)25(24-11-17(4)29-34-24)27(33)30-13-21(31)12-22(30)23(32)10-16(3)19-6-8-20(9-7-19)26-18(5)28-14-35-26/h5-13,16,18-21,25,28,30,37H,14-15,17H2,1-4H3;5-12,15-16,18-20,25,27,29,37H,13-14,17H2,1-4H3;8-12,15-16,22-24,26,30,33H,5,7,13-14H2,1-4,6H3;6-9,12,14-17,21,23,25,32H,10-11,13H2,1-5H3;6-8,11,14-16,20-22,25,31H,9-10,12-13H2,1-5H3/t21-,25-,28+,30+;20-,25-,27+,29+;22-,23?,24+,26-;17-,21-,23+,25+;16-,20?,21-,22+,25-/m11111/s1
InChIKeyUMFLAYPLYFOSNZ-FKLLXMKLSA-N
MW2647.46 g/mol
LogP25.66
Rot. Bonds45

About (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(4-methoxypyrazol-1-yl)-3-methylbutan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-phenoxypyrazol-1-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(4-methoxypyrazol-1-yl)-3-methylbutan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-phenoxypyrazol-1-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (PubChem CID 161131285) has the molecular formula C145H176N20O18S5 and a molecular weight of 2647.46 g/mol. Its IUPAC name is (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(4-methoxypyrazol-1-yl)-3-methylbutan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-phenoxypyrazol-1-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(4-methoxypyrazol-1-yl)-3-methylbutan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-phenoxypyrazol-1-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
PubChem CID161131285
Molecular FormulaC145H176N20O18S5
Molecular Weight2647.46 g/mol
Exact Mass2645.21
IUPAC Name(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(4-methoxypyrazol-1-yl)-3-methylbutan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-phenoxypyrazol-1-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
SMILESC=C(NC(CC)c1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](c1cc(C)no1)C(C)C.COc1cnn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)C)c1.Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](C)C2=CCC(c3scnc3C)C=C2)C(C)C)on1.Cc1ncsc1-c1ccc([C@H](C)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3ccccn3)cn2)cc1.Cc1ncsc1-c1ccc([C@H](C)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(Oc3ccccc3)cn2)cc1
InChIInChI=1S/C32H36N4O4S.C31H35N5O3S.C28H36N4O3S.C27H34N4O4S.C27H35N3O4S/c1-20(2)30(36-18-27(16-34-36)40-26-8-6-5-7-9-26)32(39)35-17-25(37)15-28(35)29(38)14-21(3)23-10-12-24(13-11-23)31-22(4)33-19-41-31;1-19(2)29(36-16-24(15-34-36)26-7-5-6-12-32-26)31(39)35-17-25(37)14-27(35)28(38)13-20(3)22-8-10-23(11-9-22)30-21(4)33-18-40-30;1-7-23(20-8-10-21(11-9-20)27-19(6)29-15-36-27)30-18(5)24-13-22(33)14-32(24)28(34)26(16(2)3)25-12-17(4)31-35-25;1-16(2)25(31-14-22(35-5)12-29-31)27(34)30-13-21(32)11-23(30)24(33)10-17(3)19-6-8-20(9-7-19)26-18(4)28-15-36-26;1-15(2)25(24-11-17(4)29-34-24)27(33)30-13-21(31)12-22(30)23(32)10-16(3)19-6-8-20(9-7-19)26-18(5)28-14-35-26/h5-13,16,18-21,25,28,30,37H,14-15,17H2,1-4H3;5-12,15-16,18-20,25,27,29,37H,13-14,17H2,1-4H3;8-12,15-16,22-24,26,30,33H,5,7,13-14H2,1-4,6H3;6-9,12,14-17,21,23,25,32H,10-11,13H2,1-5H3;6-8,11,14-16,20-22,25,31H,9-10,12-13H2,1-5H3/t21-,25-,28+,30+;20-,25-,27+,29+;22-,23?,24+,26-;17-,21-,23+,25+;16-,20?,21-,22+,25-/m11111/s1
InChIKeyUMFLAYPLYFOSNZ-FKLLXMKLSA-N
XLogP25.66
TPSA484.33 Ų
H-Bond Donors6
H-Bond Acceptors38
Rotatable Bonds45
Heavy Atoms188
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002647.46
LogP ≤ 525.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1038

Analyze (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(4-methoxypyrazol-1-yl)-3-methylbutan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-phenoxypyrazol-1-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one with MolForge

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Related Compounds

(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide;1-[(4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-phenoxypyrazol-1-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one
CID 167611989
(2R)-1-[(2S,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 167625663
(2S)-1-[(2S,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 167625662
(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]ethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 134579828
methyl (3R)-3-[[(2R,4S)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate
CID 156836749
(2R,4S)-N-[(1R)-2,2-dimethyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 168727053
(3S)-3-[[hydroxy-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid
CID 167380350
(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 159463788
(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-3-ylimidazol-1-yl)butan-1-one
CID 159236982
(2S,4R)-N-[(1S)-3-(7-aminoheptylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 162504441
(4R)-4-hydroxy-N-[(1R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 166501300
(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-propoxy-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 176650128

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(4-methoxypyrazol-1-yl)-3-methylbutan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-phenoxypyrazol-1-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The IUPAC name of (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(4-methoxypyrazol-1-yl)-3-methylbutan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-phenoxypyrazol-1-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (CID 161131285) is (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(4-methoxypyrazol-1-yl)-3-methylbutan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-phenoxypyrazol-1-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.
What is the SMILES notation for (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(4-methoxypyrazol-1-yl)-3-methylbutan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-phenoxypyrazol-1-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The canonical SMILES for (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(4-methoxypyrazol-1-yl)-3-methylbutan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-phenoxypyrazol-1-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is C=C(NC(CC)c1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](c1cc(C)no1)C(C)C.COc1cnn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)C)c1.Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](C)C2=CCC(c3scnc3C)C=C2)C(C)C)on1.Cc1ncsc1-c1ccc([C@H](C)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3ccccn3)cn2)cc1.Cc1ncsc1-c1ccc([C@H](C)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(Oc3ccccc3)cn2)cc1.
What is the InChIKey of (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(4-methoxypyrazol-1-yl)-3-methylbutan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-phenoxypyrazol-1-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The InChIKey is UMFLAYPLYFOSNZ-FKLLXMKLSA-N. The full InChI is InChI=1S/C32H36N4O4S.C31H35N5O3S.C28H36N4O3S.C27H34N4O4S.C27H35N3O4S/c1-20(2)30(36-18-27(16-34-36)40-26-8-6-5-7-9-26)32(39)35-17-25(37)15-28(35)29(38)14-21(3)23-10-12-24(13-11-23)31-22(4)33-19-41-31;1-19(2)29(36-16-24(15-34-36)26-7-5-6-12-32-26)31(39)35-17-25(37)14-27(35)28(38)13-20(3)22-8-10-23(11-9-22)30-21(4)33-18-40-30;1-7-23(20-8-10-21(11-9-20)27-19(6)29-15-36-27)30-18(5)24-13-22(33)14-32(24)28(34)26(16(2)3)25-12-17(4)31-35-25;1-16(2)25(31-14-22(35-5)12-29-31)27(34)30-13-21(32)11-23(30)24(33)10-17(3)19-6-8-20(9-7-19)26-18(4)28-15-36-26;1-15(2)25(24-11-17(4)29-34-24)27(33)30-13-21(31)12-22(30)23(32)10-16(3)19-6-8-20(9-7-19)26-18(5)28-14-35-26/h5-13,16,18-21,25,28,30,37H,14-15,17H2,1-4H3;5-12,15-16,18-20,25,27,29,37H,13-14,17H2,1-4H3;8-12,15-16,22-24,26,30,33H,5,7,13-14H2,1-4,6H3;6-9,12,14-17,21,23,25,32H,10-11,13H2,1-5H3;6-8,11,14-16,20-22,25,31H,9-10,12-13H2,1-5H3/t21-,25-,28+,30+;20-,25-,27+,29+;22-,23?,24+,26-;17-,21-,23+,25+;16-,20?,21-,22+,25-/m11111/s1.
What are the key properties of (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(4-methoxypyrazol-1-yl)-3-methylbutan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-phenoxypyrazol-1-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(4-methoxypyrazol-1-yl)-3-methylbutan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-phenoxypyrazol-1-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one has a molecular weight of 2647.46 g/mol, XLogP of 25.66, 45 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(4-methoxypyrazol-1-yl)-3-methylbutan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-phenoxypyrazol-1-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is sourced from PubChem (CID 161131285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).