45280941 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 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 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 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 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 22 22 23 23 23 25 25 25 26 26 26 27 27 28 28 29 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 41 41 42 42 43 43 44 44 45 45 46 46 49 49 50 50 51 21 24 47 99 48 100 10 12 14 13 18 21 16 19 24 17 21 26 22 24 78 11 16 52 15 53 54 13 55 56 20 57 15 58 59 60 61 62 63 18 23 64 65 66 22 25 67 27 68 69 70 71 28 72 73 30 74 75 29 76 77 31 32 34 35 33 79 80 36 37 38 81 39 82 43 44 41 83 42 84 45 85 46 86 40 87 40 88 89 47 90 47 91 49 92 50 93 48 94 48 95 51 96 51 97 98 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 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 10 5 11 16 52 3 1 13 6 20 12 57 2 1 17 8 23 18 64 2 1 19 7 25 22 67 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 9.2422 9.1489 5.799 2.1289 9.5557 7.7477 7.6544 7.5786 7.4853 9.0557 9.7248 9.1489 8.1544 10.5338 10.6384 8.0612 6.665 6.7695 6.6763 7.5666 8.2477 6.5718 5.799 8.1544 5.9331 7.7865 6.5721 5.799 8.7375 4.9821 6.1654 5.9843 8.9454 6.665 4.933 4.7742 4.2389 5.1709 4.9898 4.5831 6.665 4.933 8.2023 9.8965 3.8231 3.2879 5.799 3.08 8.4102 10.1044 9.3613 8.718 10.0348 9.2232 9.1057 9.7505 8.5188 10.5986 11.1538 11.2448 10.8299 7.4596 8.1044 6.6975 6.7047 6.1495 6.8367 8.1239 7.3957 6.3802 5.9653 5.5869 5.1884 5.6421 6.4217 7.1668 7.7002 7.6142 9.3572 8.8238 6.5298 6.2365 7.202 4.396 5.2349 4.3678 4.9187 4.6254 3.9665 7.202 4.396 7.6126 10.3572 3.6942 2.8271 7.9494 10.6941 9.4902 5.262 2 -0.98 4.7768 -5.7119 4.5811 1.9222 -0.0095 3.8063 -1.6186 5.4154 2.7882 3.5313 1.0086 0.9041 2.1301 3.1246 2.8927 -1.2119 -0.2174 4.0142 1.7131 -0.8755 5.0087 -1.7119 4.6723 3.345 -2.5968 1.6086 -2.7119 -2.9058 3.6541 0.695 2.4176 -3.8839 -3.2119 -3.2119 4.6322 2.9849 0.5905 2.3131 1.3995 -4.2119 -4.2119 -4.5531 -4.193 4.9412 3.294 -4.7119 4.2721 -5.5312 -5.1711 -5.8402 2.2682 4.0683 3.8958 0.3901 0.8586 0.4025 1.5135 2.1301 2.9957 3.7142 2.7427 2.2742 -1.831 0.3992 -0.2174 3.4153 1.9849 2.3091 5.5984 4.8798 -1.1293 -1.8196 2.7976 2.9633 -2.6184 -3.2107 6.0219 -2.8842 -2.2918 0.1934 2.984 -2.9019 -2.9019 5.0471 2.3785 0.0241 2.8147 1.3347 -4.5219 -4.5219 -4.3615 -3.7781 5.5477 2.8791 -5.9461 -5.3627 -6.4467 -6.0219 5.1876 3 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 13 17 19 27 27 28 28 30 30 31 32 33 33 34 35 36 37 38 39 41 42 43 44 45 46 49 50 16 12 23 25 31 32 34 35 36 37 38 39 43 44 41 42 45 46 40 40 47 47 49 50 48 48 51 51 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1100 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 00000371F07FB000600000000000000000000000000162C580003060C1800000000000015400001E04100800000C2CC19804310683C002008402204200000200002020090888800E08888866228291139470002CD01388980790C0A00E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-1-[(1S)-1-benzyl-2-[2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-thioxo-imidazolidin-1-yl]methyl]pyrrolidin-1-yl]ethyl]-4-[(4-hydroxyphenyl)methyl]-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]-3-phenylpropan-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]-3-phenylpropan-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]-3-phenylpropan-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]-3-phenyl-propan-2-yl]-3-(2-phenylethyl)imidazolidine-2-thione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-1-[(1S)-1-benzyl-2-[2-[[(5S)-5-(4-hydroxybenzyl)-2-thioxo-imidazolidin-1-yl]methyl]pyrrolidino]ethyl]-4-(4-hydroxybenzyl)-3-phenethyl-imidazolidine-2-thione InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C42H49N5O2S2/c48-39-17-13-33(14-18-39)24-36-27-43-41(50)46(36)29-35-12-7-22-44(35)28-37(25-32-10-5-2-6-11-32)47-30-38(26-34-15-19-40(49)20-16-34)45(42(47)51)23-21-31-8-3-1-4-9-31/h1-6,8-11,13-20,35-38,48-49H,7,12,21-30H2,(H,43,50)/t35?,36-,37-,38-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HJLIQEBRJUVETG-MYHQZBQWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 719.33276817 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C42H49N5O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 720.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(N(C1)CC(CC2=CC=CC=C2)N3CC(N(C3=S)CCC4=CC=CC=C4)CC5=CC=C(C=C5)O)CN6C(CNC6=S)CC7=CC=C(C=C7)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(N(C1)C[C@H](CC2=CC=CC=C2)N3C[C@@H](N(C3=S)CCC4=CC=CC=C4)CC5=CC=C(C=C5)O)CN6[C@H](CNC6=S)CC7=CC=C(C=C7)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 2021.05.07 719.33276817 51 4 3 1 0 0 0 0 1 -1