45280952 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 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 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 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 17 17 17 18 18 18 19 19 20 20 20 22 22 22 23 23 23 24 24 25 25 25 27 27 27 28 28 28 29 29 29 30 30 31 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 43 43 44 44 46 46 47 47 48 21 26 42 98 45 99 10 12 14 11 18 21 16 20 26 19 21 25 24 26 76 13 16 49 12 17 50 51 52 15 53 54 15 55 56 57 58 59 60 22 61 62 19 63 64 23 65 24 27 66 28 29 67 30 68 69 70 71 31 72 73 32 74 75 77 78 79 80 81 82 34 35 33 83 84 36 37 40 41 38 85 39 86 43 87 44 88 42 89 42 90 46 91 47 92 45 93 45 94 48 95 48 96 97 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 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 10 5 13 16 49 3 1 11 6 17 12 50 2 1 19 8 23 18 65 2 1 20 7 27 24 66 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 6.3092 3.0002 2.866 7.8429 6.6227 4.8147 4.7215 4.6456 3.6388 6.1227 5.2215 6.216 6.7918 7.6009 7.7054 5.1282 4.6337 3.8366 3.732 5.2215 5.3147 3.6392 2.866 4.5523 4.8535 3.7433 6.216 3.0514 3.2324 2.866 5.8046 6.6227 6.0125 2 3.732 7.6172 6.0349 2 3.732 6.9635 5.2693 2.866 8.024 6.4417 7.4362 7.1714 5.4772 6.4283 5.785 4.6049 6.1727 6.8176 7.1018 6.2903 7.6657 8.2209 8.3118 7.897 4.5266 5.1714 5.1909 4.4628 3.7718 3.2166 3.7645 5.5591 3.0226 2.654 2.2554 5.0539 4.2423 4.2339 4.7672 6.1727 6.8176 3.1019 3.553 2.6869 2.5498 2.666 2.9802 3.7988 6.4242 5.8908 1.4631 4.269 7.9817 5.4183 1.4631 4.269 7.4243 4.6797 8.6406 6.0772 7.7611 5.0165 6.5572 2.3291 8.4595 -2.217 2.1081 -6.9488 7.194 0.6852 -1.2464 2.5693 -2.8556 3.7717 1.5512 -0.3329 -0.2283 2.2944 0.8931 1.8876 1.6558 0.4761 -1.4543 -2.4489 3.4353 -2.1124 0.3716 -2.9489 4.1785 -3.8337 2.7772 3.5399 1.1806 -0.5419 -3.9488 -4.1428 4.4534 -5.1209 -4.4488 -4.4488 4.5579 5.2624 -5.4488 -5.4488 -5.4299 -5.79 -5.9488 5.4715 6.176 6.2805 -6.4081 -6.7682 -7.0772 1.0312 -0.3977 -0.8468 -0.3783 2.8313 2.6588 0.2765 0.8931 1.7587 2.4773 1.5058 1.0373 0.7479 1.0721 -0.8377 -1.4543 -3.068 2.9154 0.3068 -2.3662 -3.0565 4.5429 4.7154 -3.8554 -4.4477 2.9214 3.3899 4.0817 1.5451 1.6822 0.8162 -0.2897 -1.1083 -0.7941 -4.1211 -3.5288 -4.1388 -4.1388 4.0563 5.1976 -5.7588 -5.7588 -5.015 -5.5984 5.5363 6.6776 -6.5996 -7.183 -7.6836 -7.2588 7.2588 3 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 11 19 20 30 30 32 32 33 33 34 35 36 37 38 39 40 41 43 44 46 47 16 17 23 27 34 35 36 37 40 41 38 39 43 44 42 42 46 47 45 45 48 48 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1030 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB000600000000000000000000000000162C580003060C0000000000000015000001E04100800000D2CC19804330683C002008402204200000200002020090888800E08888866228291139470002CD01388980790C0A00E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-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]-3-(2-phenylethyl)imidazolidine-2-thione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylidene-1-imidazolidinyl]methyl]-1-pyrrolidinyl]-4-methylpentan-2-yl]-3-(2-phenylethyl)-2-imidazolidinethione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>S</I>)-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]-3-(2-phenylethyl)imidazolidine-2-thione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-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]-3-(2-phenylethyl)imidazolidine-2-thione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-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]-3-(2-phenylethyl)imidazolidine-2-thione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-4-(4-hydroxybenzyl)-1-[(1S)-1-[[2-[[(5S)-5-(4-hydroxybenzyl)-2-thioxo-imidazolidin-1-yl]methyl]pyrrolidino]methyl]-3-methyl-butyl]-3-phenethyl-imidazolidine-2-thione InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C39H51N5O2S2/c1-28(2)21-34(25-41-19-6-9-32(41)26-43-33(24-40-38(43)47)22-30-10-14-36(45)15-11-30)44-27-35(23-31-12-16-37(46)17-13-31)42(39(44)48)20-18-29-7-4-3-5-8-29/h3-5,7-8,10-17,28,32-35,45-46H,6,9,18-27H2,1-2H3,(H,40,47)/t32?,33-,34-,35-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KDYSWVIVVGBOTF-RHINSWJKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 685.34841823 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C39H51N5O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 686.0 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)CCC5=CC=CC=C5)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)CCC5=CC=CC=C5)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 2021.05.07 685.34841823 48 4 3 1 0 0 0 0 1 -1