(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-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-methylpyrazol-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-phenylpyrazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyrazin-2-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyridin-3-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(1,2,4-triazin-3-yl)butan-1-one

C274H337N39O37S10 — CID 157448307

IUPAC(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-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-methylpyrazol-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-phenylpyrazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyrazin-2-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyridin-3-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(1,2,4-triazin-3-yl)butan-1-one
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.Cc1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](C)c2ccc(-c3snnc3CO)cc2)C(C)C)cn1.Cc1cnn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)C)c1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cccnc2)C(C)C)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cnccn2)C(C)C)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2nccnn2)C(C)C)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1.Cc1ncsc1-c1ccc([C@H](C)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3ccccc3)cn2)cc1
InChIInChI=1S/C32H36N4O3S.C31H44N4O6S.C30H33N3O4S.C27H34N4O3S.C27H31N3O3S.C26H33N5O4S.C26H30N4O3S.C25H29N5O3S.C25H34N4O4S.C25H33N3O4S/c1-20(2)30(36-17-26(16-34-36)24-8-6-5-7-9-24)32(39)35-18-27(37)15-28(35)29(38)14-21(3)23-10-12-25(13-11-23)31-22(4)33-19-40-31;1-18-25(42-17-32-18)21-12-9-20(10-13-21)11-14-24(37)23-15-22(36)16-35(23)28(39)26(30(3,4)5)34-27(38)19(2)33-29(40)41-31(6,7)8;1-18(2)27(33-15-22-6-4-5-7-24(22)29(33)36)30(37)32-16-23(34)14-25(32)26(35)13-10-20-8-11-21(12-9-20)28-19(3)31-17-38-28;1-16(2)25(31-13-17(3)12-29-31)27(34)30-14-22(32)11-23(30)24(33)10-18(4)20-6-8-21(9-7-20)26-19(5)28-15-35-26;1-17(2)25(21-5-4-12-28-14-21)27(33)30-15-22(31)13-23(30)24(32)11-8-19-6-9-20(10-7-19)26-18(3)29-16-34-26;1-15(2)24(30-11-17(4)27-14-30)26(35)31-12-20(33)10-22(31)23(34)9-16(3)18-5-7-19(8-6-18)25-21(13-32)28-29-36-25;1-16(2)24(21-13-27-10-11-28-21)26(33)30-14-20(31)12-22(30)23(32)9-6-18-4-7-19(8-5-18)25-17(3)29-15-34-25;1-15(2)22(24-26-10-11-28-29-24)25(33)30-13-19(31)12-20(30)21(32)9-6-17-4-7-18(8-5-17)23-16(3)27-14-34-23;1-14(17-7-9-18(10-8-17)21-15(2)26-13-34-21)27-23(32)20-11-19(31)12-29(20)24(33)22(25(4,5)6)28-16(3)30;1-15-22(33-14-26-15)18-9-6-17(7-10-18)8-11-21(31)20-12-19(30)13-28(20)24(32)23(25(3,4)5)27-16(2)29/h5-13,16-17,19-21,27-28,30,37H,14-15,18H2,1-4H3;9-10,12-13,17,19,22-23,26,36H,11,14-16H2,1-8H3,(H,33,40)(H,34,38);4-9,11-12,17-18,23,25,27,34H,10,13-16H2,1-3H3;6-9,12-13,15-16,18,22-23,25,32H,10-11,14H2,1-5H3;4-7,9-10,12,14,16-17,22-23,25,31H,8,11,13,15H2,1-3H3;5-8,11,14-16,20,22,24,32-33H,9-10,12-13H2,1-4H3;4-5,7-8,10-11,13,15-16,20,22,24,31H,6,9,12,14H2,1-3H3;4-5,7-8,10-11,14-15,19-20,22,31H,6,9,12-13H2,1-3H3;7-10,13-14,19-20,22,31H,11-12H2,1-6H3,(H,27,32)(H,28,30);6-7,9-10,14,19-20,23,30H,8,11-13H2,1-5H3,(H,27,29)/t21-,27-,28+,30+;19-,22+,23-,26+;23-,25+,27+;18-,22-,23+,25+;22-,23+,25-;16-,20-,22+,24+;20-,22+,24-;19-,20+,22-;14-,19+,20-,22+;19-,20+,23-/m1011111101/s1
InChIKeyBSMLAABCAXESNJ-WKGDNGMBSA-N
MW5089.62 g/mol
LogP39.24
Rot. Bonds80

About (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-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-methylpyrazol-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-phenylpyrazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyrazin-2-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyridin-3-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(1,2,4-triazin-3-yl)butan-1-one

(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-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-methylpyrazol-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-phenylpyrazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyrazin-2-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyridin-3-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(1,2,4-triazin-3-yl)butan-1-one (PubChem CID 157448307) has the molecular formula C274H337N39O37S10 and a molecular weight of 5089.62 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-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-methylpyrazol-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-phenylpyrazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyrazin-2-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyridin-3-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(1,2,4-triazin-3-yl)butan-1-one.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-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-methylpyrazol-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-phenylpyrazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyrazin-2-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyridin-3-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(1,2,4-triazin-3-yl)butan-1-one
PubChem CID157448307
Molecular FormulaC274H337N39O37S10
Molecular Weight5089.62 g/mol
Exact Mass5085.29
IUPAC Name(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-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-methylpyrazol-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-phenylpyrazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyrazin-2-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyridin-3-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(1,2,4-triazin-3-yl)butan-1-one
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.Cc1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](C)c2ccc(-c3snnc3CO)cc2)C(C)C)cn1.Cc1cnn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)C)c1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cccnc2)C(C)C)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cnccn2)C(C)C)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2nccnn2)C(C)C)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1.Cc1ncsc1-c1ccc([C@H](C)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3ccccc3)cn2)cc1
InChIInChI=1S/C32H36N4O3S.C31H44N4O6S.C30H33N3O4S.C27H34N4O3S.C27H31N3O3S.C26H33N5O4S.C26H30N4O3S.C25H29N5O3S.C25H34N4O4S.C25H33N3O4S/c1-20(2)30(36-17-26(16-34-36)24-8-6-5-7-9-24)32(39)35-18-27(37)15-28(35)29(38)14-21(3)23-10-12-25(13-11-23)31-22(4)33-19-40-31;1-18-25(42-17-32-18)21-12-9-20(10-13-21)11-14-24(37)23-15-22(36)16-35(23)28(39)26(30(3,4)5)34-27(38)19(2)33-29(40)41-31(6,7)8;1-18(2)27(33-15-22-6-4-5-7-24(22)29(33)36)30(37)32-16-23(34)14-25(32)26(35)13-10-20-8-11-21(12-9-20)28-19(3)31-17-38-28;1-16(2)25(31-13-17(3)12-29-31)27(34)30-14-22(32)11-23(30)24(33)10-18(4)20-6-8-21(9-7-20)26-19(5)28-15-35-26;1-17(2)25(21-5-4-12-28-14-21)27(33)30-15-22(31)13-23(30)24(32)11-8-19-6-9-20(10-7-19)26-18(3)29-16-34-26;1-15(2)24(30-11-17(4)27-14-30)26(35)31-12-20(33)10-22(31)23(34)9-16(3)18-5-7-19(8-6-18)25-21(13-32)28-29-36-25;1-16(2)24(21-13-27-10-11-28-21)26(33)30-14-20(31)12-22(30)23(32)9-6-18-4-7-19(8-5-18)25-17(3)29-15-34-25;1-15(2)22(24-26-10-11-28-29-24)25(33)30-13-19(31)12-20(30)21(32)9-6-17-4-7-18(8-5-17)23-16(3)27-14-34-23;1-14(17-7-9-18(10-8-17)21-15(2)26-13-34-21)27-23(32)20-11-19(31)12-29(20)24(33)22(25(4,5)6)28-16(3)30;1-15-22(33-14-26-15)18-9-6-17(7-10-18)8-11-21(31)20-12-19(30)13-28(20)24(32)23(25(3,4)5)27-16(2)29/h5-13,16-17,19-21,27-28,30,37H,14-15,18H2,1-4H3;9-10,12-13,17,19,22-23,26,36H,11,14-16H2,1-8H3,(H,33,40)(H,34,38);4-9,11-12,17-18,23,25,27,34H,10,13-16H2,1-3H3;6-9,12-13,15-16,18,22-23,25,32H,10-11,14H2,1-5H3;4-7,9-10,12,14,16-17,22-23,25,31H,8,11,13,15H2,1-3H3;5-8,11,14-16,20,22,24,32-33H,9-10,12-13H2,1-4H3;4-5,7-8,10-11,13,15-16,20,22,24,31H,6,9,12,14H2,1-3H3;4-5,7-8,10-11,14-15,19-20,22,31H,6,9,12-13H2,1-3H3;7-10,13-14,19-20,22,31H,11-12H2,1-6H3,(H,27,32)(H,28,30);6-7,9-10,14,19-20,23,30H,8,11-13H2,1-5H3,(H,27,29)/t21-,27-,28+,30+;19-,22+,23-,26+;23-,25+,27+;18-,22-,23+,25+;22-,23+,25-;16-,20-,22+,24+;20-,22+,24-;19-,20+,22-;14-,19+,20-,22+;19-,20+,23-/m1011111101/s1
InChIKeyBSMLAABCAXESNJ-WKGDNGMBSA-N
XLogP39.24
TPSA1026.89 Ų
H-Bond Donors16
H-Bond Acceptors70
Rotatable Bonds80
Heavy Atoms360
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005089.62
LogP ≤ 539.24
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1070

Analyze (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-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-methylpyrazol-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-phenylpyrazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyrazin-2-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyridin-3-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(1,2,4-triazin-3-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-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-methylpyrazol-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-phenylpyrazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyrazin-2-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyridin-3-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(1,2,4-triazin-3-yl)butan-1-one?
The IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-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-methylpyrazol-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-phenylpyrazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyrazin-2-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyridin-3-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(1,2,4-triazin-3-yl)butan-1-one (CID 157448307) is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-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-methylpyrazol-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-phenylpyrazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyrazin-2-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyridin-3-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(1,2,4-triazin-3-yl)butan-1-one.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-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-methylpyrazol-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-phenylpyrazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyrazin-2-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyridin-3-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(1,2,4-triazin-3-yl)butan-1-one?
The canonical SMILES for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-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-methylpyrazol-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-phenylpyrazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyrazin-2-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyridin-3-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(1,2,4-triazin-3-yl)butan-1-one is CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.Cc1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](C)c2ccc(-c3snnc3CO)cc2)C(C)C)cn1.Cc1cnn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)C)c1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cccnc2)C(C)C)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cnccn2)C(C)C)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2nccnn2)C(C)C)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1.Cc1ncsc1-c1ccc([C@H](C)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3ccccc3)cn2)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-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-methylpyrazol-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-phenylpyrazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyrazin-2-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyridin-3-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(1,2,4-triazin-3-yl)butan-1-one?
The InChIKey is BSMLAABCAXESNJ-WKGDNGMBSA-N. The full InChI is InChI=1S/C32H36N4O3S.C31H44N4O6S.C30H33N3O4S.C27H34N4O3S.C27H31N3O3S.C26H33N5O4S.C26H30N4O3S.C25H29N5O3S.C25H34N4O4S.C25H33N3O4S/c1-20(2)30(36-17-26(16-34-36)24-8-6-5-7-9-24)32(39)35-18-27(37)15-28(35)29(38)14-21(3)23-10-12-25(13-11-23)31-22(4)33-19-40-31;1-18-25(42-17-32-18)21-12-9-20(10-13-21)11-14-24(37)23-15-22(36)16-35(23)28(39)26(30(3,4)5)34-27(38)19(2)33-29(40)41-31(6,7)8;1-18(2)27(33-15-22-6-4-5-7-24(22)29(33)36)30(37)32-16-23(34)14-25(32)26(35)13-10-20-8-11-21(12-9-20)28-19(3)31-17-38-28;1-16(2)25(31-13-17(3)12-29-31)27(34)30-14-22(32)11-23(30)24(33)10-18(4)20-6-8-21(9-7-20)26-19(5)28-15-35-26;1-17(2)25(21-5-4-12-28-14-21)27(33)30-15-22(31)13-23(30)24(32)11-8-19-6-9-20(10-7-19)26-18(3)29-16-34-26;1-15(2)24(30-11-17(4)27-14-30)26(35)31-12-20(33)10-22(31)23(34)9-16(3)18-5-7-19(8-6-18)25-21(13-32)28-29-36-25;1-16(2)24(21-13-27-10-11-28-21)26(33)30-14-20(31)12-22(30)23(32)9-6-18-4-7-19(8-5-18)25-17(3)29-15-34-25;1-15(2)22(24-26-10-11-28-29-24)25(33)30-13-19(31)12-20(30)21(32)9-6-17-4-7-18(8-5-17)23-16(3)27-14-34-23;1-14(17-7-9-18(10-8-17)21-15(2)26-13-34-21)27-23(32)20-11-19(31)12-29(20)24(33)22(25(4,5)6)28-16(3)30;1-15-22(33-14-26-15)18-9-6-17(7-10-18)8-11-21(31)20-12-19(30)13-28(20)24(32)23(25(3,4)5)27-16(2)29/h5-13,16-17,19-21,27-28,30,37H,14-15,18H2,1-4H3;9-10,12-13,17,19,22-23,26,36H,11,14-16H2,1-8H3,(H,33,40)(H,34,38);4-9,11-12,17-18,23,25,27,34H,10,13-16H2,1-3H3;6-9,12-13,15-16,18,22-23,25,32H,10-11,14H2,1-5H3;4-7,9-10,12,14,16-17,22-23,25,31H,8,11,13,15H2,1-3H3;5-8,11,14-16,20,22,24,32-33H,9-10,12-13H2,1-4H3;4-5,7-8,10-11,13,15-16,20,22,24,31H,6,9,12,14H2,1-3H3;4-5,7-8,10-11,14-15,19-20,22,31H,6,9,12-13H2,1-3H3;7-10,13-14,19-20,22,31H,11-12H2,1-6H3,(H,27,32)(H,28,30);6-7,9-10,14,19-20,23,30H,8,11-13H2,1-5H3,(H,27,29)/t21-,27-,28+,30+;19-,22+,23-,26+;23-,25+,27+;18-,22-,23+,25+;22-,23+,25-;16-,20-,22+,24+;20-,22+,24-;19-,20+,22-;14-,19+,20-,22+;19-,20+,23-/m1011111101/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-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-methylpyrazol-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-phenylpyrazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyrazin-2-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyridin-3-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(1,2,4-triazin-3-yl)butan-1-one?
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-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-methylpyrazol-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-phenylpyrazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyrazin-2-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyridin-3-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(1,2,4-triazin-3-yl)butan-1-one has a molecular weight of 5089.62 g/mol, XLogP of 39.24, 80 rotatable bonds, 16 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-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-methylpyrazol-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-phenylpyrazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyrazin-2-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-pyridin-3-ylbutan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(1,2,4-triazin-3-yl)butan-1-one is sourced from PubChem (CID 157448307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).