45280953 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 16 16 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 18 19 19 20 20 21 21 21 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 31 31 33 33 34 34 34 35 35 35 36 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 45 45 46 46 22 32 44 101 47 102 10 12 16 11 15 22 13 19 22 20 29 32 31 32 92 14 20 48 12 21 49 50 51 15 25 52 17 53 54 55 56 17 57 58 59 60 19 23 24 61 62 63 64 65 26 66 67 27 68 69 28 70 71 33 72 73 35 36 74 30 75 76 30 77 78 31 34 79 80 81 82 83 38 39 37 84 85 86 87 88 89 90 91 42 43 40 93 41 94 44 95 44 96 45 97 46 98 47 99 47 100 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 10 5 14 20 48 3 1 11 6 21 12 49 2 1 13 7 25 15 52 2 1 29 8 34 31 79 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 6.3092 3.0002 2.866 7.8429 6.6227 4.8147 4.6456 4.7215 3.6388 6.1227 5.2215 6.216 3.732 6.7918 3.8366 7.6009 7.7054 5.8046 4.8535 5.1282 4.6337 5.3147 6.0125 6.5477 2.866 3.6392 6.9635 7.4988 5.2215 7.7067 4.5523 3.7433 2.866 6.216 3.0514 3.2324 6.6227 3.732 2 3.732 2 7.6172 6.0349 2.866 8.024 6.4417 7.4362 5.785 4.6049 6.1727 6.8176 3.7645 7.1018 6.2903 3.7718 3.2166 7.6657 8.2209 8.3118 7.897 5.6757 4.2339 4.7672 4.5266 5.1714 5.1909 4.4628 5.3928 5.9262 6.8388 6.0591 2.654 2.2554 3.0226 6.6725 7.4521 8.1184 7.585 5.5591 8.0352 8.2815 5.0539 4.2423 6.1727 6.8176 3.553 2.6869 2.5498 2.666 2.9802 3.7988 3.1019 4.269 1.4631 4.269 1.4631 7.9817 5.4183 8.6406 6.0772 2.3291 8.4595 -2.217 2.1081 -6.9488 7.194 0.6852 -1.2464 -2.8556 2.5693 3.7717 1.5512 -0.3329 -0.2283 -2.4489 2.2944 -1.4543 0.8931 1.8876 -4.1428 -3.8337 1.6558 0.4761 -2.1124 -5.1209 -3.4736 -2.9489 0.3716 -5.4299 -3.7826 3.4353 -4.7608 4.1785 2.7772 -3.9488 3.5399 1.1806 -0.5419 4.4534 -4.4488 -4.4488 -5.4488 -5.4488 4.5579 5.2624 -5.9488 5.4715 6.176 6.2805 1.0312 -0.3977 -0.8468 -0.3783 -3.068 2.8313 2.6588 -0.8377 -1.4543 0.2765 0.8931 1.7587 2.4773 -3.5363 -3.8554 -4.4477 1.5058 1.0373 0.7479 1.0721 -5.1425 -5.7349 -2.9262 -3.0919 -2.3662 -3.0565 0.3068 -5.9773 -5.8116 -3.761 -3.1687 2.9154 -5.2866 -4.5285 4.5429 4.7154 2.9214 3.3899 1.5451 1.6822 0.8162 -0.2897 -1.1083 -0.7941 4.0817 -4.1388 -4.1388 -5.7588 -5.7588 4.0563 5.1976 5.5363 6.6776 -7.2588 7.2588 3 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 10 11 13 29 33 33 37 37 38 39 40 41 42 43 45 46 20 21 25 34 38 39 42 43 40 41 44 44 45 46 47 47 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1010 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB000600000000000000000000000000162C580003060C0000000000000014000001E04100800000D2CC19804330683C002008402204200000200002020090888800E08888866228291139470002CD01388980790C0A00E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(1S)-1-[[2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-thioxo-imidazolidin-1-yl]methyl]pyrrolidin-1-yl]methyl]-3-methyl-butyl]imidazolidine-2-thione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylidene-1-imidazolidinyl]methyl]-1-pyrrolidinyl]-4-methylpentan-2-yl]-2-imidazolidinethione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>S</I>)-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2<I>S</I>)-1-[2-[[(5<I>S</I>)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]imidazolidine-2-thione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]imidazolidine-2-thione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylidene-imidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methyl-pentan-2-yl]imidazolidine-2-thione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-3-(cyclohexylmethyl)-4-(4-hydroxybenzyl)-1-[(1S)-1-[[2-[[(5S)-5-(4-hydroxybenzyl)-2-thioxo-imidazolidin-1-yl]methyl]pyrrolidino]methyl]-3-methyl-butyl]imidazolidine-2-thione InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C38H55N5O2S2/c1-27(2)19-33(24-40-18-6-9-31(40)25-41-32(22-39-37(41)46)20-28-10-14-35(44)15-11-28)43-26-34(21-29-12-16-36(45)17-13-29)42(38(43)47)23-30-7-4-3-5-8-30/h10-17,27,30-34,44-45H,3-9,18-26H2,1-2H3,(H,39,46)/t31?,32-,33-,34-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GMAGJOWBPJKTNU-GSSGUZCNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 677.37971836 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C38H55N5O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 678.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(CN1CCCC1CN2C(CNC2=S)CC3=CC=C(C=C3)O)N4CC(N(C4=S)CC5CCCCC5)CC6=CC=C(C=C6)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C[C@@H](CN1CCCC1CN2[C@H](CNC2=S)CC3=CC=C(C=C3)O)N4C[C@@H](N(C4=S)CC5CCCCC5)CC6=CC=C(C=C6)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 130 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 677.37971836 47 4 3 1 0 0 0 0 1 -1