(3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide;N-[(3S)-5-[(1R,2R)-2-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]cyclopentyl]-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxopentan-3-yl]-4-methylpentanamide;3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(5-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3,3,3-trifluoropropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;(2R,5S)-N-(1H-indol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide;trans-(1S,2S)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-phenylcyclopropane-1-carboxamide

C289H369F9N44O31 — CID 162292426

IUPAC(3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide;N-[(3S)-5-[(1R,2R)-2-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]cyclopentyl]-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxopentan-3-yl]-4-methylpentanamide;3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(5-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3,3,3-trifluoropropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;(2R,5S)-N-(1H-indol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide;trans-(1S,2S)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-phenylcyclopropane-1-carboxamide
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CC(F)(F)F)C(=O)C[C@@H](C)c1nc2c(C)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CC1CC1)C(=O)C[C@@H](C)c1nc2c(C)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)C)C(=O)C[C@H]1CCC[C@H]1c1ncc(-c2ccc(F)cc2F)[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCN(C)C)C(=O)C[C@@H](C)c1nc2c(C)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)[C@H]1C[C@@H]1c1ccccc1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](Nc1nc2cc(C)ccc2o1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](Nc1nc2ccc(C)cc2o1)C(=O)C[C@@H](C)c1nc2c(C)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](Nc1nc2ccccc2o1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.C[C@H](CC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2cc[nH]c12
InChIInChI=1S/C32H44F2N4O3.C31H37FN4O3.C30H37FN4O3.C30H37N5O3.C30H36N4O4.C29H34FN5O3.C28H32FN5O3.C27H41N5O3.C27H38N4O3.C25H33F3N4O3/c1-4-23-9-5-6-15-38(23)31(41)18-27(36-30(40)14-11-20(2)3)29(39)16-21-8-7-10-24(21)32-35-19-28(37-32)25-13-12-22(33)17-26(25)34;1-3-21-12-7-8-15-36(21)28(38)18-26(34-31(39)23-17-22(23)20-10-5-4-6-11-20)27(37)16-19(2)30-33-25-14-9-13-24(32)29(25)35-30;1-3-22-12-7-8-17-35(22)28(38)19-25(32-27(37)16-15-21-10-5-4-6-11-21)26(36)18-20(2)30-33-24-14-9-13-23(31)29(24)34-30;1-5-21-10-6-7-14-35(21)27(37)17-24(33-30-32-22-13-12-18(2)15-26(22)38-30)25(36)16-20(4)29-31-23-11-8-9-19(3)28(23)34-29;1-21(30(38)32-20-24-11-7-10-23-14-15-31-29(23)24)18-26(35)25(19-28(37)34-16-5-6-17-34)33-27(36)13-12-22-8-3-2-4-9-22;1-4-19-8-5-6-13-35(19)26(37)16-22(32-29-33-23-14-17(2)11-12-25(23)38-29)24(36)15-18(3)28-31-21-10-7-9-20(30)27(21)34-28;1-3-18-9-6-7-14-34(18)25(36)16-22(32-28-31-20-11-4-5-13-24(20)37-28)23(35)15-17(2)27-30-21-12-8-10-19(29)26(21)33-27;1-6-20-11-7-8-14-32(20)25(35)17-22(28-24(34)13-15-31(4)5)23(33)16-19(3)27-29-21-12-9-10-18(2)26(21)30-27;1-4-20-9-5-6-13-31(20)25(34)16-22(28-24(33)15-19-11-12-19)23(32)14-18(3)27-29-21-10-7-8-17(2)26(21)30-27;1-4-17-9-5-6-11-32(17)22(35)13-19(29-21(34)14-25(26,27)28)20(33)12-16(3)24-30-18-10-7-8-15(2)23(18)31-24/h12-13,17,19-21,23-24,27H,4-11,14-16,18H2,1-3H3,(H,35,37)(H,36,40);4-6,9-11,13-14,19,21-23,26H,3,7-8,12,15-18H2,1-2H3,(H,33,35)(H,34,39);4-6,9-11,13-14,20,22,25H,3,7-8,12,15-19H2,1-2H3,(H,32,37)(H,33,34);8-9,11-13,15,20-21,24H,5-7,10,14,16-17H2,1-4H3,(H,31,34)(H,32,33);2-4,7-11,14-15,21,25,31H,5-6,12-13,16-20H2,1H3,(H,32,38)(H,33,36);7,9-12,14,18-19,22H,4-6,8,13,15-16H2,1-3H3,(H,31,34)(H,32,33);4-5,8,10-13,17-18,22H,3,6-7,9,14-16H2,1-2H3,(H,30,33)(H,31,32);9-10,12,19-20,22H,6-8,11,13-17H2,1-5H3,(H,28,34)(H,29,30);7-8,10,18-20,22H,4-6,9,11-16H2,1-3H3,(H,28,33)(H,29,30);7-8,10,16-17,19H,4-6,9,11-14H2,1-3H3,(H,29,34)(H,30,31)/t21-,23+,24-,27+;19-,21+,22-,23+,26+;20-,22+,25+;20-,21+,24+;21-,25+;18-,19+,22+;17-,18+,22+;19-,20+,22+;18-,20+,22+;16-,17+,19+/m1111111111/s1
InChIKeyWBQLYIOPGMWCNL-STXFLTBCSA-N
MW5126.39 g/mol
LogP50.10
Rot. Bonds102

About (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide;N-[(3S)-5-[(1R,2R)-2-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]cyclopentyl]-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxopentan-3-yl]-4-methylpentanamide;3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(5-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3,3,3-trifluoropropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;(2R,5S)-N-(1H-indol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide;trans-(1S,2S)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-phenylcyclopropane-1-carboxamide

(3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide;N-[(3S)-5-[(1R,2R)-2-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]cyclopentyl]-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxopentan-3-yl]-4-methylpentanamide;3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(5-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3,3,3-trifluoropropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;(2R,5S)-N-(1H-indol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide;trans-(1S,2S)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 162292426) has the molecular formula C289H369F9N44O31 and a molecular weight of 5126.39 g/mol. Its IUPAC name is (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide;N-[(3S)-5-[(1R,2R)-2-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]cyclopentyl]-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxopentan-3-yl]-4-methylpentanamide;3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(5-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3,3,3-trifluoropropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;(2R,5S)-N-(1H-indol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide;trans-(1S,2S)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide;N-[(3S)-5-[(1R,2R)-2-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]cyclopentyl]-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxopentan-3-yl]-4-methylpentanamide;3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(5-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3,3,3-trifluoropropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;(2R,5S)-N-(1H-indol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide;trans-(1S,2S)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-phenylcyclopropane-1-carboxamide
PubChem CID162292426
Molecular FormulaC289H369F9N44O31
Molecular Weight5126.39 g/mol
Exact Mass5122.85
IUPAC Name(3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide;N-[(3S)-5-[(1R,2R)-2-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]cyclopentyl]-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxopentan-3-yl]-4-methylpentanamide;3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(5-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3,3,3-trifluoropropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;(2R,5S)-N-(1H-indol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide;trans-(1S,2S)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-phenylcyclopropane-1-carboxamide
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CC(F)(F)F)C(=O)C[C@@H](C)c1nc2c(C)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CC1CC1)C(=O)C[C@@H](C)c1nc2c(C)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)C)C(=O)C[C@H]1CCC[C@H]1c1ncc(-c2ccc(F)cc2F)[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCN(C)C)C(=O)C[C@@H](C)c1nc2c(C)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)[C@H]1C[C@@H]1c1ccccc1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](Nc1nc2cc(C)ccc2o1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](Nc1nc2ccc(C)cc2o1)C(=O)C[C@@H](C)c1nc2c(C)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](Nc1nc2ccccc2o1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.C[C@H](CC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2cc[nH]c12
InChIInChI=1S/C32H44F2N4O3.C31H37FN4O3.C30H37FN4O3.C30H37N5O3.C30H36N4O4.C29H34FN5O3.C28H32FN5O3.C27H41N5O3.C27H38N4O3.C25H33F3N4O3/c1-4-23-9-5-6-15-38(23)31(41)18-27(36-30(40)14-11-20(2)3)29(39)16-21-8-7-10-24(21)32-35-19-28(37-32)25-13-12-22(33)17-26(25)34;1-3-21-12-7-8-15-36(21)28(38)18-26(34-31(39)23-17-22(23)20-10-5-4-6-11-20)27(37)16-19(2)30-33-25-14-9-13-24(32)29(25)35-30;1-3-22-12-7-8-17-35(22)28(38)19-25(32-27(37)16-15-21-10-5-4-6-11-21)26(36)18-20(2)30-33-24-14-9-13-23(31)29(24)34-30;1-5-21-10-6-7-14-35(21)27(37)17-24(33-30-32-22-13-12-18(2)15-26(22)38-30)25(36)16-20(4)29-31-23-11-8-9-19(3)28(23)34-29;1-21(30(38)32-20-24-11-7-10-23-14-15-31-29(23)24)18-26(35)25(19-28(37)34-16-5-6-17-34)33-27(36)13-12-22-8-3-2-4-9-22;1-4-19-8-5-6-13-35(19)26(37)16-22(32-29-33-23-14-17(2)11-12-25(23)38-29)24(36)15-18(3)28-31-21-10-7-9-20(30)27(21)34-28;1-3-18-9-6-7-14-34(18)25(36)16-22(32-28-31-20-11-4-5-13-24(20)37-28)23(35)15-17(2)27-30-21-12-8-10-19(29)26(21)33-27;1-6-20-11-7-8-14-32(20)25(35)17-22(28-24(34)13-15-31(4)5)23(33)16-19(3)27-29-21-12-9-10-18(2)26(21)30-27;1-4-20-9-5-6-13-31(20)25(34)16-22(28-24(33)15-19-11-12-19)23(32)14-18(3)27-29-21-10-7-8-17(2)26(21)30-27;1-4-17-9-5-6-11-32(17)22(35)13-19(29-21(34)14-25(26,27)28)20(33)12-16(3)24-30-18-10-7-8-15(2)23(18)31-24/h12-13,17,19-21,23-24,27H,4-11,14-16,18H2,1-3H3,(H,35,37)(H,36,40);4-6,9-11,13-14,19,21-23,26H,3,7-8,12,15-18H2,1-2H3,(H,33,35)(H,34,39);4-6,9-11,13-14,20,22,25H,3,7-8,12,15-19H2,1-2H3,(H,32,37)(H,33,34);8-9,11-13,15,20-21,24H,5-7,10,14,16-17H2,1-4H3,(H,31,34)(H,32,33);2-4,7-11,14-15,21,25,31H,5-6,12-13,16-20H2,1H3,(H,32,38)(H,33,36);7,9-12,14,18-19,22H,4-6,8,13,15-16H2,1-3H3,(H,31,34)(H,32,33);4-5,8,10-13,17-18,22H,3,6-7,9,14-16H2,1-2H3,(H,30,33)(H,31,32);9-10,12,19-20,22H,6-8,11,13-17H2,1-5H3,(H,28,34)(H,29,30);7-8,10,18-20,22H,4-6,9,11-16H2,1-3H3,(H,28,33)(H,29,30);7-8,10,16-17,19H,4-6,9,11-14H2,1-3H3,(H,29,34)(H,30,31)/t21-,23+,24-,27+;19-,21+,22-,23+,26+;20-,22+,25+;20-,21+,24+;21-,25+;18-,19+,22+;17-,18+,22+;19-,20+,22+;18-,20+,22+;16-,17+,19+/m1111111111/s1
InChIKeyWBQLYIOPGMWCNL-STXFLTBCSA-N
XLogP50.10
TPSA997.93 Ų
H-Bond Donors21
H-Bond Acceptors47
Rotatable Bonds102
Heavy Atoms373
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005126.39
LogP ≤ 550.10
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1047

Analyze (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide;N-[(3S)-5-[(1R,2R)-2-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]cyclopentyl]-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxopentan-3-yl]-4-methylpentanamide;3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(5-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3,3,3-trifluoropropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;(2R,5S)-N-(1H-indol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide;trans-(1S,2S)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-phenylcyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide;N-[(3S)-5-[(1R,2R)-2-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]cyclopentyl]-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxopentan-3-yl]-4-methylpentanamide;3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(5-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3,3,3-trifluoropropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;(2R,5S)-N-(1H-indol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide;trans-(1S,2S)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide;N-[(3S)-5-[(1R,2R)-2-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]cyclopentyl]-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxopentan-3-yl]-4-methylpentanamide;3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(5-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3,3,3-trifluoropropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;(2R,5S)-N-(1H-indol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide;trans-(1S,2S)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-phenylcyclopropane-1-carboxamide (CID 162292426) is (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide;N-[(3S)-5-[(1R,2R)-2-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]cyclopentyl]-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxopentan-3-yl]-4-methylpentanamide;3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(5-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3,3,3-trifluoropropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;(2R,5S)-N-(1H-indol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide;trans-(1S,2S)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide;N-[(3S)-5-[(1R,2R)-2-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]cyclopentyl]-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxopentan-3-yl]-4-methylpentanamide;3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(5-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3,3,3-trifluoropropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;(2R,5S)-N-(1H-indol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide;trans-(1S,2S)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide;N-[(3S)-5-[(1R,2R)-2-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]cyclopentyl]-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxopentan-3-yl]-4-methylpentanamide;3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(5-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3,3,3-trifluoropropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;(2R,5S)-N-(1H-indol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide;trans-(1S,2S)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-phenylcyclopropane-1-carboxamide is CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CC(F)(F)F)C(=O)C[C@@H](C)c1nc2c(C)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CC1CC1)C(=O)C[C@@H](C)c1nc2c(C)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)C)C(=O)C[C@H]1CCC[C@H]1c1ncc(-c2ccc(F)cc2F)[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCN(C)C)C(=O)C[C@@H](C)c1nc2c(C)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)[C@H]1C[C@@H]1c1ccccc1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](Nc1nc2cc(C)ccc2o1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](Nc1nc2ccc(C)cc2o1)C(=O)C[C@@H](C)c1nc2c(C)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](Nc1nc2ccccc2o1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.C[C@H](CC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2cc[nH]c12.
What is the InChIKey of (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide;N-[(3S)-5-[(1R,2R)-2-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]cyclopentyl]-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxopentan-3-yl]-4-methylpentanamide;3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(5-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3,3,3-trifluoropropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;(2R,5S)-N-(1H-indol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide;trans-(1S,2S)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is WBQLYIOPGMWCNL-STXFLTBCSA-N. The full InChI is InChI=1S/C32H44F2N4O3.C31H37FN4O3.C30H37FN4O3.C30H37N5O3.C30H36N4O4.C29H34FN5O3.C28H32FN5O3.C27H41N5O3.C27H38N4O3.C25H33F3N4O3/c1-4-23-9-5-6-15-38(23)31(41)18-27(36-30(40)14-11-20(2)3)29(39)16-21-8-7-10-24(21)32-35-19-28(37-32)25-13-12-22(33)17-26(25)34;1-3-21-12-7-8-15-36(21)28(38)18-26(34-31(39)23-17-22(23)20-10-5-4-6-11-20)27(37)16-19(2)30-33-25-14-9-13-24(32)29(25)35-30;1-3-22-12-7-8-17-35(22)28(38)19-25(32-27(37)16-15-21-10-5-4-6-11-21)26(36)18-20(2)30-33-24-14-9-13-23(31)29(24)34-30;1-5-21-10-6-7-14-35(21)27(37)17-24(33-30-32-22-13-12-18(2)15-26(22)38-30)25(36)16-20(4)29-31-23-11-8-9-19(3)28(23)34-29;1-21(30(38)32-20-24-11-7-10-23-14-15-31-29(23)24)18-26(35)25(19-28(37)34-16-5-6-17-34)33-27(36)13-12-22-8-3-2-4-9-22;1-4-19-8-5-6-13-35(19)26(37)16-22(32-29-33-23-14-17(2)11-12-25(23)38-29)24(36)15-18(3)28-31-21-10-7-9-20(30)27(21)34-28;1-3-18-9-6-7-14-34(18)25(36)16-22(32-28-31-20-11-4-5-13-24(20)37-28)23(35)15-17(2)27-30-21-12-8-10-19(29)26(21)33-27;1-6-20-11-7-8-14-32(20)25(35)17-22(28-24(34)13-15-31(4)5)23(33)16-19(3)27-29-21-12-9-10-18(2)26(21)30-27;1-4-20-9-5-6-13-31(20)25(34)16-22(28-24(33)15-19-11-12-19)23(32)14-18(3)27-29-21-10-7-8-17(2)26(21)30-27;1-4-17-9-5-6-11-32(17)22(35)13-19(29-21(34)14-25(26,27)28)20(33)12-16(3)24-30-18-10-7-8-15(2)23(18)31-24/h12-13,17,19-21,23-24,27H,4-11,14-16,18H2,1-3H3,(H,35,37)(H,36,40);4-6,9-11,13-14,19,21-23,26H,3,7-8,12,15-18H2,1-2H3,(H,33,35)(H,34,39);4-6,9-11,13-14,20,22,25H,3,7-8,12,15-19H2,1-2H3,(H,32,37)(H,33,34);8-9,11-13,15,20-21,24H,5-7,10,14,16-17H2,1-4H3,(H,31,34)(H,32,33);2-4,7-11,14-15,21,25,31H,5-6,12-13,16-20H2,1H3,(H,32,38)(H,33,36);7,9-12,14,18-19,22H,4-6,8,13,15-16H2,1-3H3,(H,31,34)(H,32,33);4-5,8,10-13,17-18,22H,3,6-7,9,14-16H2,1-2H3,(H,30,33)(H,31,32);9-10,12,19-20,22H,6-8,11,13-17H2,1-5H3,(H,28,34)(H,29,30);7-8,10,18-20,22H,4-6,9,11-16H2,1-3H3,(H,28,33)(H,29,30);7-8,10,16-17,19H,4-6,9,11-14H2,1-3H3,(H,29,34)(H,30,31)/t21-,23+,24-,27+;19-,21+,22-,23+,26+;20-,22+,25+;20-,21+,24+;21-,25+;18-,19+,22+;17-,18+,22+;19-,20+,22+;18-,20+,22+;16-,17+,19+/m1111111111/s1.
What are the key properties of (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide;N-[(3S)-5-[(1R,2R)-2-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]cyclopentyl]-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxopentan-3-yl]-4-methylpentanamide;3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(5-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3,3,3-trifluoropropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;(2R,5S)-N-(1H-indol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide;trans-(1S,2S)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-phenylcyclopropane-1-carboxamide?
(3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide;N-[(3S)-5-[(1R,2R)-2-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]cyclopentyl]-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxopentan-3-yl]-4-methylpentanamide;3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(5-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3,3,3-trifluoropropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;(2R,5S)-N-(1H-indol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide;trans-(1S,2S)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 5126.39 g/mol, XLogP of 50.10, 102 rotatable bonds, 21 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide;N-[(3S)-5-[(1R,2R)-2-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]cyclopentyl]-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxopentan-3-yl]-4-methylpentanamide;3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-phenylpropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-3-[(5-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3,3,3-trifluoropropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;(2R,5S)-N-(1H-indol-7-ylmethyl)-2-methyl-4,7-dioxo-5-(3-phenylpropanoylamino)-7-pyrrolidin-1-ylheptanamide;trans-(1S,2S)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 162292426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).