(3S,6R)-3-(1,3-benzoxazol-2-ylamino)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]ethanesulfonamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methylpropane-1-sulfonamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide;(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-3-(phenacylamino)heptane-1,4-dione

C204H266F8N30O24S3 — CID 159704071

IUPAC(3S,6R)-3-(1,3-benzoxazol-2-ylamino)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]ethanesulfonamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methylpropane-1-sulfonamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide;(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-3-(phenacylamino)heptane-1,4-dione
SMILESCc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCCC3C(C)C)NC(=O)CCC(C)C)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NC(=O)CC3CCOCC3)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NCC(=O)c3ccccc3)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NS(=O)(=O)CC(C)C)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NS(=O)(=O)CCC3CC3)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)Nc3nc4ccccc4o3)[nH]2)c(F)c1.Cc1ncc(C(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)C[C@@H](C)c2ncc(-c3ccc(F)cc3F)[nH]2)s1
InChIInChI=1S/C31H37FN4O3.C31H45FN4O3.C30H34FN5O3.C30H41FN4O4.C28H39FN4O4S.C27H31F2N5O3S.C27H39FN4O4S/c1-20-12-13-24(25(32)15-20)27-18-34-31(35-27)21(2)16-28(37)26(17-30(39)36-14-8-7-9-22(36)3)33-19-29(38)23-10-5-4-6-11-23;1-19(2)10-13-29(38)34-25(17-30(39)36-14-8-7-9-27(36)20(3)4)28(37)16-22(6)31-33-18-26(35-31)23-12-11-21(5)15-24(23)32;1-18-11-12-21(22(31)14-18)25-17-32-29(33-25)19(2)15-26(37)24(16-28(38)36-13-7-6-8-20(36)3)35-30-34-23-9-4-5-10-27(23)39-30;1-19-7-8-23(24(31)14-19)26-18-32-30(34-26)20(2)15-27(36)25(17-29(38)35-11-5-4-6-21(35)3)33-28(37)16-22-9-12-39-13-10-22;1-18-7-10-22(23(29)14-18)25-17-30-28(31-25)19(2)15-26(34)24(32-38(36,37)13-11-21-8-9-21)16-27(35)33-12-5-4-6-20(33)3;1-15(26-31-13-22(32-26)19-8-7-18(28)11-20(19)29)10-23(35)21(33-27(37)24-14-30-17(3)38-24)12-25(36)34-9-5-4-6-16(34)2;1-17(2)16-37(35,36)31-23(14-26(34)32-11-7-6-8-20(32)5)25(33)13-19(4)27-29-15-24(30-27)21-10-9-18(3)12-22(21)28/h4-6,10-13,15,18,21-22,26,33H,7-9,14,16-17,19H2,1-3H3,(H,34,35);11-12,15,18-20,22,25,27H,7-10,13-14,16-17H2,1-6H3,(H,33,35)(H,34,38);4-5,9-12,14,17,19-20,24H,6-8,13,15-16H2,1-3H3,(H,32,33)(H,34,35);7-8,14,18,20-22,25H,4-6,9-13,15-17H2,1-3H3,(H,32,34)(H,33,37);7,10,14,17,19-21,24,32H,4-6,8-9,11-13,15-16H2,1-3H3,(H,30,31);7-8,11,13-16,21H,4-6,9-10,12H2,1-3H3,(H,31,32)(H,33,37);9-10,12,15,17,19-20,23,31H,6-8,11,13-14,16H2,1-5H3,(H,29,30)/t21-,22+,26+;22-,25+,27?;19-,20+,24+;20-,21+,25+;19-,20+,24+;15-,16+,21+;19-,20+,23+/m1111111/s1
InChIKeyMXZIXKUDALXIBC-FRYJELFCSA-N
MW3770.74 g/mol
LogP35.39
Rot. Bonds74

About (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]ethanesulfonamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methylpropane-1-sulfonamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide;(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-3-(phenacylamino)heptane-1,4-dione

(3S,6R)-3-(1,3-benzoxazol-2-ylamino)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]ethanesulfonamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methylpropane-1-sulfonamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide;(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-3-(phenacylamino)heptane-1,4-dione (PubChem CID 159704071) has the molecular formula C204H266F8N30O24S3 and a molecular weight of 3770.74 g/mol. Its IUPAC name is (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]ethanesulfonamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methylpropane-1-sulfonamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide;(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-3-(phenacylamino)heptane-1,4-dione.

Molecular Properties

Compound Name(3S,6R)-3-(1,3-benzoxazol-2-ylamino)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]ethanesulfonamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methylpropane-1-sulfonamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide;(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-3-(phenacylamino)heptane-1,4-dione
PubChem CID159704071
Molecular FormulaC204H266F8N30O24S3
Molecular Weight3770.74 g/mol
Exact Mass3767.96
IUPAC Name(3S,6R)-3-(1,3-benzoxazol-2-ylamino)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]ethanesulfonamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methylpropane-1-sulfonamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide;(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-3-(phenacylamino)heptane-1,4-dione
SMILESCc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCCC3C(C)C)NC(=O)CCC(C)C)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NC(=O)CC3CCOCC3)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NCC(=O)c3ccccc3)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NS(=O)(=O)CC(C)C)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NS(=O)(=O)CCC3CC3)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)Nc3nc4ccccc4o3)[nH]2)c(F)c1.Cc1ncc(C(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)C[C@@H](C)c2ncc(-c3ccc(F)cc3F)[nH]2)s1
InChIInChI=1S/C31H37FN4O3.C31H45FN4O3.C30H34FN5O3.C30H41FN4O4.C28H39FN4O4S.C27H31F2N5O3S.C27H39FN4O4S/c1-20-12-13-24(25(32)15-20)27-18-34-31(35-27)21(2)16-28(37)26(17-30(39)36-14-8-7-9-22(36)3)33-19-29(38)23-10-5-4-6-11-23;1-19(2)10-13-29(38)34-25(17-30(39)36-14-8-7-9-27(36)20(3)4)28(37)16-22(6)31-33-18-26(35-31)23-12-11-21(5)15-24(23)32;1-18-11-12-21(22(31)14-18)25-17-32-29(33-25)19(2)15-26(37)24(16-28(38)36-13-7-6-8-20(36)3)35-30-34-23-9-4-5-10-27(23)39-30;1-19-7-8-23(24(31)14-19)26-18-32-30(34-26)20(2)15-27(36)25(17-29(38)35-11-5-4-6-21(35)3)33-28(37)16-22-9-12-39-13-10-22;1-18-7-10-22(23(29)14-18)25-17-30-28(31-25)19(2)15-26(34)24(32-38(36,37)13-11-21-8-9-21)16-27(35)33-12-5-4-6-20(33)3;1-15(26-31-13-22(32-26)19-8-7-18(28)11-20(19)29)10-23(35)21(33-27(37)24-14-30-17(3)38-24)12-25(36)34-9-5-4-6-16(34)2;1-17(2)16-37(35,36)31-23(14-26(34)32-11-7-6-8-20(32)5)25(33)13-19(4)27-29-15-24(30-27)21-10-9-18(3)12-22(21)28/h4-6,10-13,15,18,21-22,26,33H,7-9,14,16-17,19H2,1-3H3,(H,34,35);11-12,15,18-20,22,25,27H,7-10,13-14,16-17H2,1-6H3,(H,33,35)(H,34,38);4-5,9-12,14,17,19-20,24H,6-8,13,15-16H2,1-3H3,(H,32,33)(H,34,35);7-8,14,18,20-22,25H,4-6,9-13,15-17H2,1-3H3,(H,32,34)(H,33,37);7,10,14,17,19-21,24,32H,4-6,8-9,11-13,15-16H2,1-3H3,(H,30,31);7-8,11,13-16,21H,4-6,9-10,12H2,1-3H3,(H,31,32)(H,33,37);9-10,12,15,17,19-20,23,31H,6-8,11,13-14,16H2,1-5H3,(H,29,30)/t21-,22+,26+;22-,25+,27?;19-,20+,24+;20-,21+,25+;19-,20+,24+;15-,16+,21+;19-,20+,23+/m1111111/s1
InChIKeyMXZIXKUDALXIBC-FRYJELFCSA-N
XLogP35.39
TPSA731.34 Ų
H-Bond Donors14
H-Bond Acceptors36
Rotatable Bonds74
Heavy Atoms269
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003770.74
LogP ≤ 535.39
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1036

Analyze (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]ethanesulfonamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methylpropane-1-sulfonamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide;(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-3-(phenacylamino)heptane-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]ethanesulfonamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methylpropane-1-sulfonamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide;(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-3-(phenacylamino)heptane-1,4-dione?
The IUPAC name of (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]ethanesulfonamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methylpropane-1-sulfonamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide;(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-3-(phenacylamino)heptane-1,4-dione (CID 159704071) is (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]ethanesulfonamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methylpropane-1-sulfonamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide;(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-3-(phenacylamino)heptane-1,4-dione.
What is the SMILES notation for (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]ethanesulfonamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methylpropane-1-sulfonamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide;(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-3-(phenacylamino)heptane-1,4-dione?
The canonical SMILES for (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]ethanesulfonamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methylpropane-1-sulfonamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide;(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-3-(phenacylamino)heptane-1,4-dione is Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCCC3C(C)C)NC(=O)CCC(C)C)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NC(=O)CC3CCOCC3)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NCC(=O)c3ccccc3)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NS(=O)(=O)CC(C)C)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NS(=O)(=O)CCC3CC3)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)Nc3nc4ccccc4o3)[nH]2)c(F)c1.Cc1ncc(C(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)C[C@@H](C)c2ncc(-c3ccc(F)cc3F)[nH]2)s1.
What is the InChIKey of (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]ethanesulfonamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methylpropane-1-sulfonamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide;(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-3-(phenacylamino)heptane-1,4-dione?
The InChIKey is MXZIXKUDALXIBC-FRYJELFCSA-N. The full InChI is InChI=1S/C31H37FN4O3.C31H45FN4O3.C30H34FN5O3.C30H41FN4O4.C28H39FN4O4S.C27H31F2N5O3S.C27H39FN4O4S/c1-20-12-13-24(25(32)15-20)27-18-34-31(35-27)21(2)16-28(37)26(17-30(39)36-14-8-7-9-22(36)3)33-19-29(38)23-10-5-4-6-11-23;1-19(2)10-13-29(38)34-25(17-30(39)36-14-8-7-9-27(36)20(3)4)28(37)16-22(6)31-33-18-26(35-31)23-12-11-21(5)15-24(23)32;1-18-11-12-21(22(31)14-18)25-17-32-29(33-25)19(2)15-26(37)24(16-28(38)36-13-7-6-8-20(36)3)35-30-34-23-9-4-5-10-27(23)39-30;1-19-7-8-23(24(31)14-19)26-18-32-30(34-26)20(2)15-27(36)25(17-29(38)35-11-5-4-6-21(35)3)33-28(37)16-22-9-12-39-13-10-22;1-18-7-10-22(23(29)14-18)25-17-30-28(31-25)19(2)15-26(34)24(32-38(36,37)13-11-21-8-9-21)16-27(35)33-12-5-4-6-20(33)3;1-15(26-31-13-22(32-26)19-8-7-18(28)11-20(19)29)10-23(35)21(33-27(37)24-14-30-17(3)38-24)12-25(36)34-9-5-4-6-16(34)2;1-17(2)16-37(35,36)31-23(14-26(34)32-11-7-6-8-20(32)5)25(33)13-19(4)27-29-15-24(30-27)21-10-9-18(3)12-22(21)28/h4-6,10-13,15,18,21-22,26,33H,7-9,14,16-17,19H2,1-3H3,(H,34,35);11-12,15,18-20,22,25,27H,7-10,13-14,16-17H2,1-6H3,(H,33,35)(H,34,38);4-5,9-12,14,17,19-20,24H,6-8,13,15-16H2,1-3H3,(H,32,33)(H,34,35);7-8,14,18,20-22,25H,4-6,9-13,15-17H2,1-3H3,(H,32,34)(H,33,37);7,10,14,17,19-21,24,32H,4-6,8-9,11-13,15-16H2,1-3H3,(H,30,31);7-8,11,13-16,21H,4-6,9-10,12H2,1-3H3,(H,31,32)(H,33,37);9-10,12,15,17,19-20,23,31H,6-8,11,13-14,16H2,1-5H3,(H,29,30)/t21-,22+,26+;22-,25+,27?;19-,20+,24+;20-,21+,25+;19-,20+,24+;15-,16+,21+;19-,20+,23+/m1111111/s1.
What are the key properties of (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]ethanesulfonamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methylpropane-1-sulfonamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide;(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-3-(phenacylamino)heptane-1,4-dione?
(3S,6R)-3-(1,3-benzoxazol-2-ylamino)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]ethanesulfonamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methylpropane-1-sulfonamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide;(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-3-(phenacylamino)heptane-1,4-dione has a molecular weight of 3770.74 g/mol, XLogP of 35.39, 74 rotatable bonds, 14 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]heptane-1,4-dione;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]ethanesulfonamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methylpropane-1-sulfonamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide;(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-3-(phenacylamino)heptane-1,4-dione is sourced from PubChem (CID 159704071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).