N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[1-(1H-benzimidazol-2-yl)ethylamino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-4-oxobutanamide;N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide;hydrate

C258H359F4N55O32S — CID 158225620

IUPACN-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[1-(1H-benzimidazol-2-yl)ethylamino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-4-oxobutanamide;N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide;hydrate
SMILESCC(C)CCC(=O)N[C@@H](CC(=O)N1CCCC[C@@H]1C)C(=O)NCc1nc2ccccc2[nH]1.CC(C)CCC(=O)N[C@@H](CC(=O)N1CCCC[C@@H]1C)C(=O)N[C@@H](C)c1nc2ccccc2[nH]1.CC(C)CCC(=O)N[C@@H](CC(=O)N1CCCC[C@@H]1C)C(=O)N[C@H](C)c1nc2ccccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)(C)C)C(=O)N[C@@H](C)c1nc2ccccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)C)C(=O)N[C@@H](C)c1nc2ccccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)N(C)Cc1ccccc1)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](Nc1nc(Cc2ccc(F)cc2)no1)C(=O)N[C@@H](C)C1Nc2cccc(F)c2N1.C[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1C)NC(=O)CCC(C)(C)C)c1nc2ccccc2[nH]1.Cc1cc(C(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)NC(C)c2nc3ccccc3[nH]2)no1.Cc1ncc(C(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)N[C@@H](C)c2nc3c(F)cccc3[nH]2)s1.O
InChIInChI=1S/C29H35F2N7O3.C29H37FN6O3.C27H41N5O3.C26H39N5O3.3C25H37N5O3.C24H29FN6O3S.C24H30N6O4.C24H35N5O3.H2O/c1-3-20-7-4-5-14-38(20)25(39)16-23(34-29-35-24(37-41-29)15-18-10-12-19(30)13-11-18)28(40)32-17(2)27-33-22-9-6-8-21(31)26(22)36-27;1-4-21-13-8-9-16-36(21)25(37)17-24(33-29(39)35(3)18-20-11-6-5-7-12-20)28(38)31-19(2)27-32-23-15-10-14-22(30)26(23)34-27;1-6-19-11-9-10-16-32(19)24(34)17-22(29-23(33)14-15-27(3,4)5)26(35)28-18(2)25-30-20-12-7-8-13-21(20)31-25;1-5-19-10-8-9-15-31(19)24(33)16-22(28-23(32)14-13-17(2)3)26(34)27-18(4)25-29-20-11-6-7-12-21(20)30-25;1-16-9-8-14-30(16)22(32)15-20(27-21(31)12-13-25(3,4)5)24(33)26-17(2)23-28-18-10-6-7-11-19(18)29-23;2*1-16(2)12-13-22(31)27-21(15-23(32)30-14-8-7-9-17(30)3)25(33)26-18(4)24-28-19-10-5-6-11-20(19)29-24;1-13-7-4-5-10-31(13)20(32)11-18(29-24(34)19-12-26-15(3)35-19)23(33)27-14(2)22-28-17-9-6-8-16(25)21(17)30-22;1-14-8-6-7-11-30(14)21(31)13-19(28-24(33)20-12-15(2)34-29-20)23(32)25-16(3)22-26-17-9-4-5-10-18(17)27-22;1-16(2)11-12-22(30)28-20(14-23(31)29-13-7-6-8-17(29)3)24(32)25-15-21-26-18-9-4-5-10-19(18)27-21;/h6,8-13,17,20,23,27,33,36H,3-5,7,14-16H2,1-2H3,(H,32,40)(H,34,35,37);5-7,10-12,14-15,19,21,24H,4,8-9,13,16-18H2,1-3H3,(H,31,38)(H,32,34)(H,33,39);7-8,12-13,18-19,22H,6,9-11,14-17H2,1-5H3,(H,28,35)(H,29,33)(H,30,31);6-7,11-12,17-19,22H,5,8-10,13-16H2,1-4H3,(H,27,34)(H,28,32)(H,29,30);6-7,10-11,16-17,20H,8-9,12-15H2,1-5H3,(H,26,33)(H,27,31)(H,28,29);2*5-6,10-11,16-18,21H,7-9,12-15H2,1-4H3,(H,26,33)(H,27,31)(H,28,29);6,8-9,12-14,18H,4-5,7,10-11H2,1-3H3,(H,27,33)(H,28,30)(H,29,34);4-5,9-10,12,14,16,19H,6-8,11,13H2,1-3H3,(H,25,32)(H,26,27)(H,28,33);4-5,9-10,16-17,20H,6-8,11-15H2,1-3H3,(H,25,32)(H,26,27)(H,28,30);1H2/t17-,20-,23-,27?;19-,21-,24-;2*18-,19-,22-;16-,17-,20-;17-,18+,21-;17-,18-,21-;13-,14-,18-;14-,16?,19-;17-,20-;/m0000000000./s1
InChIKeyWNEHZQVNHBHQLX-DWYFDAQGSA-N
MW4851.12 g/mol
LogP34.90
Rot. Bonds87

About N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[1-(1H-benzimidazol-2-yl)ethylamino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-4-oxobutanamide;N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide;hydrate

N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[1-(1H-benzimidazol-2-yl)ethylamino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-4-oxobutanamide;N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide;hydrate (PubChem CID 158225620) has the molecular formula C258H359F4N55O32S and a molecular weight of 4851.12 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[1-(1H-benzimidazol-2-yl)ethylamino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-4-oxobutanamide;N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide;hydrate.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[1-(1H-benzimidazol-2-yl)ethylamino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-4-oxobutanamide;N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide;hydrate
PubChem CID158225620
Molecular FormulaC258H359F4N55O32S
Molecular Weight4851.12 g/mol
Exact Mass4847.78
IUPAC NameN-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[1-(1H-benzimidazol-2-yl)ethylamino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-4-oxobutanamide;N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide;hydrate
SMILESCC(C)CCC(=O)N[C@@H](CC(=O)N1CCCC[C@@H]1C)C(=O)NCc1nc2ccccc2[nH]1.CC(C)CCC(=O)N[C@@H](CC(=O)N1CCCC[C@@H]1C)C(=O)N[C@@H](C)c1nc2ccccc2[nH]1.CC(C)CCC(=O)N[C@@H](CC(=O)N1CCCC[C@@H]1C)C(=O)N[C@H](C)c1nc2ccccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)(C)C)C(=O)N[C@@H](C)c1nc2ccccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)C)C(=O)N[C@@H](C)c1nc2ccccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)N(C)Cc1ccccc1)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](Nc1nc(Cc2ccc(F)cc2)no1)C(=O)N[C@@H](C)C1Nc2cccc(F)c2N1.C[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1C)NC(=O)CCC(C)(C)C)c1nc2ccccc2[nH]1.Cc1cc(C(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)NC(C)c2nc3ccccc3[nH]2)no1.Cc1ncc(C(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)N[C@@H](C)c2nc3c(F)cccc3[nH]2)s1.O
InChIInChI=1S/C29H35F2N7O3.C29H37FN6O3.C27H41N5O3.C26H39N5O3.3C25H37N5O3.C24H29FN6O3S.C24H30N6O4.C24H35N5O3.H2O/c1-3-20-7-4-5-14-38(20)25(39)16-23(34-29-35-24(37-41-29)15-18-10-12-19(30)13-11-18)28(40)32-17(2)27-33-22-9-6-8-21(31)26(22)36-27;1-4-21-13-8-9-16-36(21)25(37)17-24(33-29(39)35(3)18-20-11-6-5-7-12-20)28(38)31-19(2)27-32-23-15-10-14-22(30)26(23)34-27;1-6-19-11-9-10-16-32(19)24(34)17-22(29-23(33)14-15-27(3,4)5)26(35)28-18(2)25-30-20-12-7-8-13-21(20)31-25;1-5-19-10-8-9-15-31(19)24(33)16-22(28-23(32)14-13-17(2)3)26(34)27-18(4)25-29-20-11-6-7-12-21(20)30-25;1-16-9-8-14-30(16)22(32)15-20(27-21(31)12-13-25(3,4)5)24(33)26-17(2)23-28-18-10-6-7-11-19(18)29-23;2*1-16(2)12-13-22(31)27-21(15-23(32)30-14-8-7-9-17(30)3)25(33)26-18(4)24-28-19-10-5-6-11-20(19)29-24;1-13-7-4-5-10-31(13)20(32)11-18(29-24(34)19-12-26-15(3)35-19)23(33)27-14(2)22-28-17-9-6-8-16(25)21(17)30-22;1-14-8-6-7-11-30(14)21(31)13-19(28-24(33)20-12-15(2)34-29-20)23(32)25-16(3)22-26-17-9-4-5-10-18(17)27-22;1-16(2)11-12-22(30)28-20(14-23(31)29-13-7-6-8-17(29)3)24(32)25-15-21-26-18-9-4-5-10-19(18)27-21;/h6,8-13,17,20,23,27,33,36H,3-5,7,14-16H2,1-2H3,(H,32,40)(H,34,35,37);5-7,10-12,14-15,19,21,24H,4,8-9,13,16-18H2,1-3H3,(H,31,38)(H,32,34)(H,33,39);7-8,12-13,18-19,22H,6,9-11,14-17H2,1-5H3,(H,28,35)(H,29,33)(H,30,31);6-7,11-12,17-19,22H,5,8-10,13-16H2,1-4H3,(H,27,34)(H,28,32)(H,29,30);6-7,10-11,16-17,20H,8-9,12-15H2,1-5H3,(H,26,33)(H,27,31)(H,28,29);2*5-6,10-11,16-18,21H,7-9,12-15H2,1-4H3,(H,26,33)(H,27,31)(H,28,29);6,8-9,12-14,18H,4-5,7,10-11H2,1-3H3,(H,27,33)(H,28,30)(H,29,34);4-5,9-10,12,14,16,19H,6-8,11,13H2,1-3H3,(H,25,32)(H,26,27)(H,28,33);4-5,9-10,16-17,20H,6-8,11-15H2,1-3H3,(H,25,32)(H,26,27)(H,28,30);1H2/t17-,20-,23-,27?;19-,21-,24-;2*18-,19-,22-;16-,17-,20-;17-,18+,21-;17-,18-,21-;13-,14-,18-;14-,16?,19-;17-,20-;/m0000000000./s1
InChIKeyWNEHZQVNHBHQLX-DWYFDAQGSA-N
XLogP34.90
TPSA1162.79 Ų
H-Bond Donors31
H-Bond Acceptors48
Rotatable Bonds87
Heavy Atoms350
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004851.12
LogP ≤ 534.90
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1048

Analyze N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[1-(1H-benzimidazol-2-yl)ethylamino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-4-oxobutanamide;N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[1-(1H-benzimidazol-2-yl)ethylamino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-4-oxobutanamide;N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide;hydrate?
The IUPAC name of N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[1-(1H-benzimidazol-2-yl)ethylamino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-4-oxobutanamide;N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide;hydrate (CID 158225620) is N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[1-(1H-benzimidazol-2-yl)ethylamino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-4-oxobutanamide;N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide;hydrate.
What is the SMILES notation for N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[1-(1H-benzimidazol-2-yl)ethylamino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-4-oxobutanamide;N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide;hydrate?
The canonical SMILES for N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[1-(1H-benzimidazol-2-yl)ethylamino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-4-oxobutanamide;N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide;hydrate is CC(C)CCC(=O)N[C@@H](CC(=O)N1CCCC[C@@H]1C)C(=O)NCc1nc2ccccc2[nH]1.CC(C)CCC(=O)N[C@@H](CC(=O)N1CCCC[C@@H]1C)C(=O)N[C@@H](C)c1nc2ccccc2[nH]1.CC(C)CCC(=O)N[C@@H](CC(=O)N1CCCC[C@@H]1C)C(=O)N[C@H](C)c1nc2ccccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)(C)C)C(=O)N[C@@H](C)c1nc2ccccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)C)C(=O)N[C@@H](C)c1nc2ccccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)N(C)Cc1ccccc1)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](Nc1nc(Cc2ccc(F)cc2)no1)C(=O)N[C@@H](C)C1Nc2cccc(F)c2N1.C[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1C)NC(=O)CCC(C)(C)C)c1nc2ccccc2[nH]1.Cc1cc(C(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)NC(C)c2nc3ccccc3[nH]2)no1.Cc1ncc(C(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)N[C@@H](C)c2nc3c(F)cccc3[nH]2)s1.O.
What is the InChIKey of N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[1-(1H-benzimidazol-2-yl)ethylamino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-4-oxobutanamide;N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide;hydrate?
The InChIKey is WNEHZQVNHBHQLX-DWYFDAQGSA-N. The full InChI is InChI=1S/C29H35F2N7O3.C29H37FN6O3.C27H41N5O3.C26H39N5O3.3C25H37N5O3.C24H29FN6O3S.C24H30N6O4.C24H35N5O3.H2O/c1-3-20-7-4-5-14-38(20)25(39)16-23(34-29-35-24(37-41-29)15-18-10-12-19(30)13-11-18)28(40)32-17(2)27-33-22-9-6-8-21(31)26(22)36-27;1-4-21-13-8-9-16-36(21)25(37)17-24(33-29(39)35(3)18-20-11-6-5-7-12-20)28(38)31-19(2)27-32-23-15-10-14-22(30)26(23)34-27;1-6-19-11-9-10-16-32(19)24(34)17-22(29-23(33)14-15-27(3,4)5)26(35)28-18(2)25-30-20-12-7-8-13-21(20)31-25;1-5-19-10-8-9-15-31(19)24(33)16-22(28-23(32)14-13-17(2)3)26(34)27-18(4)25-29-20-11-6-7-12-21(20)30-25;1-16-9-8-14-30(16)22(32)15-20(27-21(31)12-13-25(3,4)5)24(33)26-17(2)23-28-18-10-6-7-11-19(18)29-23;2*1-16(2)12-13-22(31)27-21(15-23(32)30-14-8-7-9-17(30)3)25(33)26-18(4)24-28-19-10-5-6-11-20(19)29-24;1-13-7-4-5-10-31(13)20(32)11-18(29-24(34)19-12-26-15(3)35-19)23(33)27-14(2)22-28-17-9-6-8-16(25)21(17)30-22;1-14-8-6-7-11-30(14)21(31)13-19(28-24(33)20-12-15(2)34-29-20)23(32)25-16(3)22-26-17-9-4-5-10-18(17)27-22;1-16(2)11-12-22(30)28-20(14-23(31)29-13-7-6-8-17(29)3)24(32)25-15-21-26-18-9-4-5-10-19(18)27-21;/h6,8-13,17,20,23,27,33,36H,3-5,7,14-16H2,1-2H3,(H,32,40)(H,34,35,37);5-7,10-12,14-15,19,21,24H,4,8-9,13,16-18H2,1-3H3,(H,31,38)(H,32,34)(H,33,39);7-8,12-13,18-19,22H,6,9-11,14-17H2,1-5H3,(H,28,35)(H,29,33)(H,30,31);6-7,11-12,17-19,22H,5,8-10,13-16H2,1-4H3,(H,27,34)(H,28,32)(H,29,30);6-7,10-11,16-17,20H,8-9,12-15H2,1-5H3,(H,26,33)(H,27,31)(H,28,29);2*5-6,10-11,16-18,21H,7-9,12-15H2,1-4H3,(H,26,33)(H,27,31)(H,28,29);6,8-9,12-14,18H,4-5,7,10-11H2,1-3H3,(H,27,33)(H,28,30)(H,29,34);4-5,9-10,12,14,16,19H,6-8,11,13H2,1-3H3,(H,25,32)(H,26,27)(H,28,33);4-5,9-10,16-17,20H,6-8,11-15H2,1-3H3,(H,25,32)(H,26,27)(H,28,30);1H2/t17-,20-,23-,27?;19-,21-,24-;2*18-,19-,22-;16-,17-,20-;17-,18+,21-;17-,18-,21-;13-,14-,18-;14-,16?,19-;17-,20-;/m0000000000./s1.
What are the key properties of N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[1-(1H-benzimidazol-2-yl)ethylamino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-4-oxobutanamide;N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide;hydrate?
N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[1-(1H-benzimidazol-2-yl)ethylamino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-4-oxobutanamide;N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide;hydrate has a molecular weight of 4851.12 g/mol, XLogP of 34.90, 87 rotatable bonds, 31 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[1-(1H-benzimidazol-2-yl)ethylamino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-4-oxobutanamide;N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide;hydrate is sourced from PubChem (CID 158225620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).