(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide;(2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(1R,3R,5R)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[1-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-1,3-dihydroisoindol-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(1R,3R,5R)-3-[2-(ethylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

C185H210ClF2N41O32S4 — CID 158737227

IUPAC(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide;(2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(1R,3R,5R)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[1-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-1,3-dihydroisoindol-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(1R,3R,5R)-3-[2-(ethylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESCC#CCOc1cc([C@@H](C)NC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)ccc1-n1cccn1.CC#CCOc1cc([C@@H](C)NC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2csc(NC(C)C)n2)ccc1-n1cccn1.CC(C)Nc1nc([C@H]2C[C@H]3C[C@H]3N2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1.CCNc1nc([C@H]2C[C@H]3C[C@H]3N2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1.CCNc1nnc(C2c3ccccc3CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)o1.CNc1nc([C@H]2CC(F)(F)CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1.Cc1noc(C2c3ccccc3CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)n1
InChIInChI=1S/C29H31ClN4O5.C29H36N6O5S.C27H29N7O5.C26H26N6O5.C26H32N6O4S.C25H30N6O4S.C23H26F2N6O4S/c1-3-4-16-39-25-18-20(11-12-24(25)34-15-7-13-31-34)19(2)32-28(37)26(35)27(36)29(38)33-14-6-10-23(33)21-8-5-9-22(30)17-21;1-5-6-15-40-24-16-20(10-11-23(24)35-14-8-12-30-35)19(4)32-27(38)25(36)26(37)28(39)34-13-7-9-22(34)21-17-41-29(33-21)31-18(2)3;1-3-28-27-32-31-25(39-27)21-20-8-5-4-7-18(20)15-33(21)26(38)23(36)22(35)24(37)30-16(2)17-9-11-19(12-10-17)34-14-6-13-29-34;1-15(17-8-10-19(11-9-17)32-13-5-12-27-32)28-24(35)22(33)23(34)26(36)31-14-18-6-3-4-7-20(18)21(31)25-29-16(2)30-37-25;1-14(2)28-26-30-19(13-37-26)21-12-17-11-20(17)32(21)25(36)23(34)22(33)24(35)29-15(3)16-5-7-18(8-6-16)31-10-4-9-27-31;1-3-26-25-29-18(13-36-25)20-12-16-11-19(16)31(20)24(35)22(33)21(32)23(34)28-14(2)15-5-7-17(8-6-15)30-10-4-9-27-30;1-13(14-4-6-15(7-5-14)31-9-3-8-27-31)28-20(34)18(32)19(33)21(35)30-12-23(24,25)10-17(30)16-11-36-22(26-2)29-16/h5,7-9,11-13,15,17-19,23,26-27,35-36H,6,10,14,16H2,1-2H3,(H,32,37);8,10-12,14,16-19,22,25-26,36-37H,7,9,13,15H2,1-4H3,(H,31,33)(H,32,38);4-14,16,21-23,35-36H,3,15H2,1-2H3,(H,28,32)(H,30,37);3-13,15,21-23,33-34H,14H2,1-2H3,(H,28,35);4-10,13-15,17,20-23,33-34H,11-12H2,1-3H3,(H,28,30)(H,29,35);4-10,13-14,16,19-22,32-33H,3,11-12H2,1-2H3,(H,26,29)(H,28,34);3-9,11,13,17-19,32-33H,10,12H2,1-2H3,(H,26,29)(H,28,34)/t19-,23-,26-,27-;19-,22-,25-,26-;16-,21?,22-,23-;15-,21?,22-,23-;15-,17-,20-,21-,22-,23-;14-,16-,19-,20-,21-,22-;13-,17-,18-,19-/m1111111/s1
InChIKeyILVGDZGJULSQLB-WZBHXGTDSA-N
MW3721.69 g/mol
LogP15.63
Rot. Bonds62

About (2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide;(2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(1R,3R,5R)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[1-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-1,3-dihydroisoindol-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(1R,3R,5R)-3-[2-(ethylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide;(2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(1R,3R,5R)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[1-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-1,3-dihydroisoindol-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(1R,3R,5R)-3-[2-(ethylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (PubChem CID 158737227) has the molecular formula C185H210ClF2N41O32S4 and a molecular weight of 3721.69 g/mol. Its IUPAC name is (2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide;(2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(1R,3R,5R)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[1-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-1,3-dihydroisoindol-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(1R,3R,5R)-3-[2-(ethylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide;(2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(1R,3R,5R)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[1-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-1,3-dihydroisoindol-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(1R,3R,5R)-3-[2-(ethylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
PubChem CID158737227
Molecular FormulaC185H210ClF2N41O32S4
Molecular Weight3721.69 g/mol
Exact Mass3718.46
IUPAC Name(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide;(2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(1R,3R,5R)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[1-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-1,3-dihydroisoindol-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(1R,3R,5R)-3-[2-(ethylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESCC#CCOc1cc([C@@H](C)NC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)ccc1-n1cccn1.CC#CCOc1cc([C@@H](C)NC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2csc(NC(C)C)n2)ccc1-n1cccn1.CC(C)Nc1nc([C@H]2C[C@H]3C[C@H]3N2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1.CCNc1nc([C@H]2C[C@H]3C[C@H]3N2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1.CCNc1nnc(C2c3ccccc3CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)o1.CNc1nc([C@H]2CC(F)(F)CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1.Cc1noc(C2c3ccccc3CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)n1
InChIInChI=1S/C29H31ClN4O5.C29H36N6O5S.C27H29N7O5.C26H26N6O5.C26H32N6O4S.C25H30N6O4S.C23H26F2N6O4S/c1-3-4-16-39-25-18-20(11-12-24(25)34-15-7-13-31-34)19(2)32-28(37)26(35)27(36)29(38)33-14-6-10-23(33)21-8-5-9-22(30)17-21;1-5-6-15-40-24-16-20(10-11-23(24)35-14-8-12-30-35)19(4)32-27(38)25(36)26(37)28(39)34-13-7-9-22(34)21-17-41-29(33-21)31-18(2)3;1-3-28-27-32-31-25(39-27)21-20-8-5-4-7-18(20)15-33(21)26(38)23(36)22(35)24(37)30-16(2)17-9-11-19(12-10-17)34-14-6-13-29-34;1-15(17-8-10-19(11-9-17)32-13-5-12-27-32)28-24(35)22(33)23(34)26(36)31-14-18-6-3-4-7-20(18)21(31)25-29-16(2)30-37-25;1-14(2)28-26-30-19(13-37-26)21-12-17-11-20(17)32(21)25(36)23(34)22(33)24(35)29-15(3)16-5-7-18(8-6-16)31-10-4-9-27-31;1-3-26-25-29-18(13-36-25)20-12-16-11-19(16)31(20)24(35)22(33)21(32)23(34)28-14(2)15-5-7-17(8-6-15)30-10-4-9-27-30;1-13(14-4-6-15(7-5-14)31-9-3-8-27-31)28-20(34)18(32)19(33)21(35)30-12-23(24,25)10-17(30)16-11-36-22(26-2)29-16/h5,7-9,11-13,15,17-19,23,26-27,35-36H,6,10,14,16H2,1-2H3,(H,32,37);8,10-12,14,16-19,22,25-26,36-37H,7,9,13,15H2,1-4H3,(H,31,33)(H,32,38);4-14,16,21-23,35-36H,3,15H2,1-2H3,(H,28,32)(H,30,37);3-13,15,21-23,33-34H,14H2,1-2H3,(H,28,35);4-10,13-15,17,20-23,33-34H,11-12H2,1-3H3,(H,28,30)(H,29,35);4-10,13-14,16,19-22,32-33H,3,11-12H2,1-2H3,(H,26,29)(H,28,34);3-9,11,13,17-19,32-33H,10,12H2,1-2H3,(H,26,29)(H,28,34)/t19-,23-,26-,27-;19-,22-,25-,26-;16-,21?,22-,23-;15-,21?,22-,23-;15-,17-,20-,21-,22-,23-;14-,16-,19-,20-,21-,22-;13-,17-,18-,19-/m1111111/s1
InChIKeyILVGDZGJULSQLB-WZBHXGTDSA-N
XLogP15.63
TPSA961.84 Ų
H-Bond Donors26
H-Bond Acceptors63
Rotatable Bonds62
Heavy Atoms265
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003721.69
LogP ≤ 515.63
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1063

Analyze (2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide;(2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(1R,3R,5R)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[1-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-1,3-dihydroisoindol-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(1R,3R,5R)-3-[2-(ethylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide with MolForge

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What is the IUPAC name of (2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide;(2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(1R,3R,5R)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[1-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-1,3-dihydroisoindol-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(1R,3R,5R)-3-[2-(ethylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The IUPAC name of (2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide;(2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(1R,3R,5R)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[1-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-1,3-dihydroisoindol-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(1R,3R,5R)-3-[2-(ethylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (CID 158737227) is (2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide;(2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(1R,3R,5R)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[1-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-1,3-dihydroisoindol-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(1R,3R,5R)-3-[2-(ethylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.
What is the SMILES notation for (2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide;(2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(1R,3R,5R)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[1-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-1,3-dihydroisoindol-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(1R,3R,5R)-3-[2-(ethylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The canonical SMILES for (2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide;(2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(1R,3R,5R)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[1-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-1,3-dihydroisoindol-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(1R,3R,5R)-3-[2-(ethylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is CC#CCOc1cc([C@@H](C)NC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)ccc1-n1cccn1.CC#CCOc1cc([C@@H](C)NC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2csc(NC(C)C)n2)ccc1-n1cccn1.CC(C)Nc1nc([C@H]2C[C@H]3C[C@H]3N2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1.CCNc1nc([C@H]2C[C@H]3C[C@H]3N2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1.CCNc1nnc(C2c3ccccc3CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)o1.CNc1nc([C@H]2CC(F)(F)CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1.Cc1noc(C2c3ccccc3CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)n1.
What is the InChIKey of (2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide;(2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(1R,3R,5R)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[1-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-1,3-dihydroisoindol-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(1R,3R,5R)-3-[2-(ethylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The InChIKey is ILVGDZGJULSQLB-WZBHXGTDSA-N. The full InChI is InChI=1S/C29H31ClN4O5.C29H36N6O5S.C27H29N7O5.C26H26N6O5.C26H32N6O4S.C25H30N6O4S.C23H26F2N6O4S/c1-3-4-16-39-25-18-20(11-12-24(25)34-15-7-13-31-34)19(2)32-28(37)26(35)27(36)29(38)33-14-6-10-23(33)21-8-5-9-22(30)17-21;1-5-6-15-40-24-16-20(10-11-23(24)35-14-8-12-30-35)19(4)32-27(38)25(36)26(37)28(39)34-13-7-9-22(34)21-17-41-29(33-21)31-18(2)3;1-3-28-27-32-31-25(39-27)21-20-8-5-4-7-18(20)15-33(21)26(38)23(36)22(35)24(37)30-16(2)17-9-11-19(12-10-17)34-14-6-13-29-34;1-15(17-8-10-19(11-9-17)32-13-5-12-27-32)28-24(35)22(33)23(34)26(36)31-14-18-6-3-4-7-20(18)21(31)25-29-16(2)30-37-25;1-14(2)28-26-30-19(13-37-26)21-12-17-11-20(17)32(21)25(36)23(34)22(33)24(35)29-15(3)16-5-7-18(8-6-16)31-10-4-9-27-31;1-3-26-25-29-18(13-36-25)20-12-16-11-19(16)31(20)24(35)22(33)21(32)23(34)28-14(2)15-5-7-17(8-6-15)30-10-4-9-27-30;1-13(14-4-6-15(7-5-14)31-9-3-8-27-31)28-20(34)18(32)19(33)21(35)30-12-23(24,25)10-17(30)16-11-36-22(26-2)29-16/h5,7-9,11-13,15,17-19,23,26-27,35-36H,6,10,14,16H2,1-2H3,(H,32,37);8,10-12,14,16-19,22,25-26,36-37H,7,9,13,15H2,1-4H3,(H,31,33)(H,32,38);4-14,16,21-23,35-36H,3,15H2,1-2H3,(H,28,32)(H,30,37);3-13,15,21-23,33-34H,14H2,1-2H3,(H,28,35);4-10,13-15,17,20-23,33-34H,11-12H2,1-3H3,(H,28,30)(H,29,35);4-10,13-14,16,19-22,32-33H,3,11-12H2,1-2H3,(H,26,29)(H,28,34);3-9,11,13,17-19,32-33H,10,12H2,1-2H3,(H,26,29)(H,28,34)/t19-,23-,26-,27-;19-,22-,25-,26-;16-,21?,22-,23-;15-,21?,22-,23-;15-,17-,20-,21-,22-,23-;14-,16-,19-,20-,21-,22-;13-,17-,18-,19-/m1111111/s1.
What are the key properties of (2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide;(2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(1R,3R,5R)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[1-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-1,3-dihydroisoindol-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(1R,3R,5R)-3-[2-(ethylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide;(2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(1R,3R,5R)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[1-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-1,3-dihydroisoindol-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(1R,3R,5R)-3-[2-(ethylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide has a molecular weight of 3721.69 g/mol, XLogP of 15.63, 62 rotatable bonds, 26 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide;(2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(1R,3R,5R)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[1-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-1,3-dihydroisoindol-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(1R,3R,5R)-3-[2-(ethylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is sourced from PubChem (CID 158737227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).