Question 1

What is the IUPAC name of (2S)-2-amino-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;(2S)-N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]-2-methylpiperidine-1-carboxamide;tert-butyl N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate;(2S)-2-[(2-cyclopropylacetyl)amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-3,3-dimethylcyclobutane-1-carboxamide;(2S)-N-[(1R)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]butanamide;(2S)-2-[3-(dimethylamino)propanoylamino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;3,3-dimethyl-N-[(2S)-1-[[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]cyclobutane-1-carboxamide;N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide;2-methylpropyl N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate;hydrate?

Accepted Answer

The IUPAC name of (2S)-2-amino-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;(2S)-N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]-2-methylpiperidine-1-carboxamide;tert-butyl N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate;(2S)-2-[(2-cyclopropylacetyl)amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-3,3-dimethylcyclobutane-1-carboxamide;(2S)-N-[(1R)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]butanamide;(2S)-2-[3-(dimethylamino)propanoylamino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;3,3-dimethyl-N-[(2S)-1-[[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]cyclobutane-1-carboxamide;N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide;2-methylpropyl N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate;hydrate (CID 162282246) is (2S)-2-amino-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;(2S)-N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]-2-methylpiperidine-1-carboxamide;tert-butyl N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate;(2S)-2-[(2-cyclopropylacetyl)amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-3,3-dimethylcyclobutane-1-carboxamide;(2S)-N-[(1R)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]butanamide;(2S)-2-[3-(dimethylamino)propanoylamino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;3,3-dimethyl-N-[(2S)-1-[[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]cyclobutane-1-carboxamide;N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide;2-methylpropyl N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate;hydrate.

Question 2

What is the SMILES notation for (2S)-2-amino-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;(2S)-N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]-2-methylpiperidine-1-carboxamide;tert-butyl N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate;(2S)-2-[(2-cyclopropylacetyl)amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-3,3-dimethylcyclobutane-1-carboxamide;(2S)-N-[(1R)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]butanamide;(2S)-2-[3-(dimethylamino)propanoylamino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;3,3-dimethyl-N-[(2S)-1-[[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]cyclobutane-1-carboxamide;N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide;2-methylpropyl N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate;hydrate?

Accepted Answer

The canonical SMILES for (2S)-2-amino-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;(2S)-N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]-2-methylpiperidine-1-carboxamide;tert-butyl N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate;(2S)-2-[(2-cyclopropylacetyl)amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-3,3-dimethylcyclobutane-1-carboxamide;(2S)-N-[(1R)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]butanamide;(2S)-2-[3-(dimethylamino)propanoylamino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;3,3-dimethyl-N-[(2S)-1-[[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]cyclobutane-1-carboxamide;N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide;2-methylpropyl N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate;hydrate is CC(C)c1noc(N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)N[C@H](C)c2ncc(-c3ccc(F)cc3F)[nH]2)n1.CC[C@H]1CCCCN1C(=O)C[C@H](N)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CC1CC1)C(=O)N[C@@H](C)c1nc2c(C)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)C)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCN(C)C)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)OCC(C)C)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1.C[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)C1CC(C)(C)C1)c1ncc(-c2ccc(F)cc2F)[nH]1.Cc1ccc(-c2cnc([C@H](C)NC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NC(=O)C3CC3C(C)C)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)NC(=O)[C@H](Cc3nc4ccccc4o3)NC(=O)N3CCCC[C@@H]3C)[nH]2)c(F)c1.Cc1cccc2[nH]c([C@H](C)NC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NC(=O)C3CC(C)(C)C3)nc12.O.

Question 3

What is the InChIKey of (2S)-2-amino-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;(2S)-N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]-2-methylpiperidine-1-carboxamide;tert-butyl N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate;(2S)-2-[(2-cyclopropylacetyl)amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-3,3-dimethylcyclobutane-1-carboxamide;(2S)-N-[(1R)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]butanamide;(2S)-2-[3-(dimethylamino)propanoylamino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;3,3-dimethyl-N-[(2S)-1-[[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]cyclobutane-1-carboxamide;N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide;2-methylpropyl N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate;hydrate?

Accepted Answer

The InChIKey is CYBPACUBCUOVCG-JTSXPXHWSA-N. The full InChI is InChI=1S/C29H33FN6O3.C29H40FN5O3.C28H37F2N5O3.C27H39N5O3.C26H33F2N7O3.C26H38FN5O3.C26H37N5O3.C25H37FN6O3.2C25H36FN5O4.C20H28FN5O2.H2O/c1-17-11-12-20(21(30)14-17)24-16-31-27(34-24)19(3)32-28(37)23(35-29(38)36-13-7-6-8-18(36)2)15-26-33-22-9-4-5-10-25(22)39-26;1-16(2)21-13-22(21)28(37)34-24(14-26(36)35-11-7-6-8-18(35)4)29(38)32-19(5)27-31-15-25(33-27)20-10-9-17(3)12-23(20)30;1-16-7-5-6-10-35(16)24(36)12-22(34-26(37)18-13-28(3,4)14-18)27(38)32-17(2)25-31-15-23(33-25)20-9-8-19(29)11-21(20)30;1-16-9-8-11-20-23(16)31-24(29-20)18(3)28-26(35)21(30-25(34)19-14-27(4,5)15-19)13-22(33)32-12-7-6-10-17(32)2;1-14(2)23-33-26(38-34-23)32-20(12-22(36)35-10-6-5-7-15(35)3)25(37)30-16(4)24-29-13-21(31-24)18-9-8-17(27)11-19(18)28;1-5-18-9-6-7-14-32(18)23(34)15-21(29-22(33)13-12-16(2)3)26(35)28-17(4)25-30-20-11-8-10-19(27)24(20)31-25;1-4-19-9-5-6-13-31(19)23(33)15-21(28-22(32)14-18-11-12-18)26(34)27-17(3)25-29-20-10-7-8-16(2)24(20)30-25;1-5-17-9-6-7-13-32(17)22(34)15-20(28-21(33)12-14-31(3)4)25(35)27-16(2)24-29-19-11-8-10-18(26)23(19)30-24;1-6-16-10-7-8-13-31(16)20(32)14-19(29-24(34)35-25(3,4)5)23(33)27-15(2)22-28-18-12-9-11-17(26)21(18)30-22;1-5-17-9-6-7-12-31(17)21(32)13-20(29-25(34)35-14-15(2)3)24(33)27-16(4)23-28-19-11-8-10-18(26)22(19)30-23;1-3-13-7-4-5-10-26(13)17(27)11-15(22)20(28)23-12(2)19-24-16-9-6-8-14(21)18(16)25-19;/h4-5,9-12,14,16,18-19,23H,6-8,13,15H2,1-3H3,(H,31,34)(H,32,37)(H,35,38);9-10,12,15-16,18-19,21-22,24H,6-8,11,13-14H2,1-5H3,(H,31,33)(H,32,38)(H,34,37);8-9,11,15-18,22H,5-7,10,12-14H2,1-4H3,(H,31,33)(H,32,38)(H,34,37);8-9,11,17-19,21H,6-7,10,12-15H2,1-5H3,(H,28,35)(H,29,31)(H,30,34);8-9,11,13-16,20H,5-7,10,12H2,1-4H3,(H,29,31)(H,30,37)(H,32,33,34);8,10-11,16-18,21H,5-7,9,12-15H2,1-4H3,(H,28,35)(H,29,33)(H,30,31);7-8,10,17-19,21H,4-6,9,11-15H2,1-3H3,(H,27,34)(H,28,32)(H,29,30);8,10-11,16-17,20H,5-7,9,12-15H2,1-4H3,(H,27,35)(H,28,33)(H,29,30);9,11-12,15-16,19H,6-8,10,13-14H2,1-5H3,(H,27,33)(H,28,30)(H,29,34);8,10-11,15-17,20H,5-7,9,12-14H2,1-4H3,(H,27,33)(H,28,30)(H,29,34);6,8-9,12-13,15H,3-5,7,10-11,22H2,1-2H3,(H,23,28)(H,24,25);1H2/t18-,19-,23-;18-,19-,21?,22?,24-;16-,17-,22-;17-,18-,21-;15-,16+,20-;17-,18-,21-;17-,19-,21-;16-,17-,20-;15-,16-,19-;16-,17-,20-;12-,13-,15-;/m00000000000./s1.

Question 4

What are the key properties of (2S)-2-amino-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;(2S)-N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]-2-methylpiperidine-1-carboxamide;tert-butyl N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate;(2S)-2-[(2-cyclopropylacetyl)amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-3,3-dimethylcyclobutane-1-carboxamide;(2S)-N-[(1R)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]butanamide;(2S)-2-[3-(dimethylamino)propanoylamino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;3,3-dimethyl-N-[(2S)-1-[[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]cyclobutane-1-carboxamide;N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide;2-methylpropyl N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate;hydrate?

Accepted Answer

(2S)-2-amino-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;(2S)-N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]-2-methylpiperidine-1-carboxamide;tert-butyl N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate;(2S)-2-[(2-cyclopropylacetyl)amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-3,3-dimethylcyclobutane-1-carboxamide;(2S)-N-[(1R)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]butanamide;(2S)-2-[3-(dimethylamino)propanoylamino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;3,3-dimethyl-N-[(2S)-1-[[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]cyclobutane-1-carboxamide;N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide;2-methylpropyl N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate;hydrate has a molecular weight of 5429.67 g/mol, XLogP of 40.94, 91 rotatable bonds, 33 hydrogen bond donors, and 51 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (2S)-2-amino-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;(2S)-N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]-2-methylpiperidine-1-carboxamide;tert-butyl N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate;(2S)-2-[(2-cyclopropylacetyl)amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-3,3-dimethylcyclobutane-1-carboxamide;(2S)-N-[(1R)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]butanamide;(2S)-2-[3-(dimethylamino)propanoylamino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;3,3-dimethyl-N-[(2S)-1-[[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]cyclobutane-1-carboxamide;N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide;2-methylpropyl N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate;hydrate is sourced from PubChem (CID 162282246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	(2S)-2-amino-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;(2S)-N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]-2-methylpiperidine-1-carboxamide;tert-butyl N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate;(2S)-2-[(2-cyclopropylacetyl)amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-3,3-dimethylcyclobutane-1-carboxamide;(2S)-N-[(1R)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]butanamide;(2S)-2-[3-(dimethylamino)propanoylamino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;3,3-dimethyl-N-[(2S)-1-[[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]cyclobutane-1-carboxamide;N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide;2-methylpropyl N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate;hydrate
PubChem CID	162282246
Molecular Formula	C286H396F11N59O35
Molecular Weight	5429.67 g/mol
Exact Mass	5426.08
IUPAC Name	(2S)-2-amino-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;(2S)-N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]-2-methylpiperidine-1-carboxamide;tert-butyl N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate;(2S)-2-[(2-cyclopropylacetyl)amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-3,3-dimethylcyclobutane-1-carboxamide;(2S)-N-[(1R)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]butanamide;(2S)-2-[3-(dimethylamino)propanoylamino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide;3,3-dimethyl-N-[(2S)-1-[[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]cyclobutane-1-carboxamide;N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide;2-methylpropyl N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate;hydrate
SMILES	CC(C)c1noc(N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)N[C@H](C)c2ncc(-c3ccc(F)cc3F)[nH]2)n1.CC[C@H]1CCCCN1C(=O)C[C@H](N)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CC1CC1)C(=O)N[C@@H](C)c1nc2c(C)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)C)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCN(C)C)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)OCC(C)C)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1.C[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)C1CC(C)(C)C1)c1ncc(-c2ccc(F)cc2F)[nH]1.Cc1ccc(-c2cnc([C@H](C)NC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NC(=O)C3CC3C(C)C)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)NC(=O)[C@H](Cc3nc4ccccc4o3)NC(=O)N3CCCC[C@@H]3C)[nH]2)c(F)c1.Cc1cccc2[nH]c([C@H](C)NC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NC(=O)C3CC(C)(C)C3)nc12.O
InChI	InChI=1S/C29H33FN6O3.C29H40FN5O3.C28H37F2N5O3.C27H39N5O3.C26H33F2N7O3.C26H38FN5O3.C26H37N5O3.C25H37FN6O3.2C25H36FN5O4.C20H28FN5O2.H2O/c1-17-11-12-20(21(30)14-17)24-16-31-27(34-24)19(3)32-28(37)23(35-29(38)36-13-7-6-8-18(36)2)15-26-33-22-9-4-5-10-25(22)39-26;1-16(2)21-13-22(21)28(37)34-24(14-26(36)35-11-7-6-8-18(35)4)29(38)32-19(5)27-31-15-25(33-27)20-10-9-17(3)12-23(20)30;1-16-7-5-6-10-35(16)24(36)12-22(34-26(37)18-13-28(3,4)14-18)27(38)32-17(2)25-31-15-23(33-25)20-9-8-19(29)11-21(20)30;1-16-9-8-11-20-23(16)31-24(29-20)18(3)28-26(35)21(30-25(34)19-14-27(4,5)15-19)13-22(33)32-12-7-6-10-17(32)2;1-14(2)23-33-26(38-34-23)32-20(12-22(36)35-10-6-5-7-15(35)3)25(37)30-16(4)24-29-13-21(31-24)18-9-8-17(27)11-19(18)28;1-5-18-9-6-7-14-32(18)23(34)15-21(29-22(33)13-12-16(2)3)26(35)28-17(4)25-30-20-11-8-10-19(27)24(20)31-25;1-4-19-9-5-6-13-31(19)23(33)15-21(28-22(32)14-18-11-12-18)26(34)27-17(3)25-29-20-10-7-8-16(2)24(20)30-25;1-5-17-9-6-7-13-32(17)22(34)15-20(28-21(33)12-14-31(3)4)25(35)27-16(2)24-29-19-11-8-10-18(26)23(19)30-24;1-6-16-10-7-8-13-31(16)20(32)14-19(29-24(34)35-25(3,4)5)23(33)27-15(2)22-28-18-12-9-11-17(26)21(18)30-22;1-5-17-9-6-7-12-31(17)21(32)13-20(29-25(34)35-14-15(2)3)24(33)27-16(4)23-28-19-11-8-10-18(26)22(19)30-23;1-3-13-7-4-5-10-26(13)17(27)11-15(22)20(28)23-12(2)19-24-16-9-6-8-14(21)18(16)25-19;/h4-5,9-12,14,16,18-19,23H,6-8,13,15H2,1-3H3,(H,31,34)(H,32,37)(H,35,38);9-10,12,15-16,18-19,21-22,24H,6-8,11,13-14H2,1-5H3,(H,31,33)(H,32,38)(H,34,37);8-9,11,15-18,22H,5-7,10,12-14H2,1-4H3,(H,31,33)(H,32,38)(H,34,37);8-9,11,17-19,21H,6-7,10,12-15H2,1-5H3,(H,28,35)(H,29,31)(H,30,34);8-9,11,13-16,20H,5-7,10,12H2,1-4H3,(H,29,31)(H,30,37)(H,32,33,34);8,10-11,16-18,21H,5-7,9,12-15H2,1-4H3,(H,28,35)(H,29,33)(H,30,31);7-8,10,17-19,21H,4-6,9,11-15H2,1-3H3,(H,27,34)(H,28,32)(H,29,30);8,10-11,16-17,20H,5-7,9,12-15H2,1-4H3,(H,27,35)(H,28,33)(H,29,30);9,11-12,15-16,19H,6-8,10,13-14H2,1-5H3,(H,27,33)(H,28,30)(H,29,34);8,10-11,15-17,20H,5-7,9,12-14H2,1-4H3,(H,27,33)(H,28,30)(H,29,34);6,8-9,12-13,15H,3-5,7,10-11,22H2,1-2H3,(H,23,28)(H,24,25);1H2/t18-,19-,23-;18-,19-,21?,22?,24-;16-,17-,22-;17-,18-,21-;15-,16+,20-;17-,18-,21-;17-,19-,21-;16-,17-,20-;15-,16-,19-;16-,17-,20-;12-,13-,15-;/m00000000000./s1
InChIKey	CYBPACUBCUOVCG-JTSXPXHWSA-N
XLogP	40.94
TPSA	1260.02 Å²
H-Bond Donors	33
H-Bond Acceptors	51
Rotatable Bonds	91
Heavy Atoms	391
Complexity	—

Rule	Value
MW ≤ 500	5429.67
LogP ≤ 5	40.94
H-Bond Donors ≤ 5	33
H-Bond Acceptors ≤ 10	51

Molecular Properties

Lipinski Rule of Five

Frequently Asked Questions