51359455 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 99 100 101 102 103 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 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 15 16 16 17 17 17 17 18 18 19 19 20 20 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 30 30 32 32 33 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 48 48 49 49 21 31 47 102 50 103 10 12 15 11 16 21 13 19 21 20 28 31 30 31 88 14 20 51 12 24 52 53 54 16 25 55 18 56 57 18 58 59 60 61 19 22 23 62 63 64 65 66 67 68 26 69 70 27 71 72 32 73 74 34 75 76 29 77 78 29 79 80 30 33 81 82 83 84 85 36 37 35 86 87 38 39 44 45 40 89 41 90 42 91 43 92 46 93 46 94 47 95 47 96 48 97 49 98 99 50 100 50 101 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 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 10 5 14 20 51 3 1 11 6 24 12 52 2 1 13 7 25 16 55 2 1 28 8 33 30 81 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 99 100 101 102 103 6.6591 3.3501 3.2159 8.1928 6.9726 5.1646 4.9955 5.0714 3.9887 6.4726 5.5714 6.5659 4.0819 7.1417 7.9508 4.1865 6.1544 8.0553 5.2034 5.4781 5.6646 6.3624 6.8976 4.9836 3.2159 7.3134 7.8486 5.5714 8.0566 4.9022 4.0932 3.989 6.5659 3.2159 6.9726 3.4013 3.5823 2.3499 4.0819 2.4067 2.5878 2.3499 4.0819 7.9671 6.3848 2 3.2159 8.3739 6.7916 7.7861 6.1349 5.9358 6.5226 7.1675 4.1144 7.4517 6.6402 8.0156 8.5708 4.1217 3.5665 6.0256 8.6617 8.2469 4.5838 5.1171 4.8765 5.5213 5.7427 6.2761 7.1887 6.409 5.5408 4.8127 3.0039 2.6053 7.0224 7.802 8.4683 7.9349 5.909 8.3851 8.6314 5.4038 4.5922 6.5226 7.1675 3.4517 3.6534 3.9467 1.813 4.6189 2.0423 2.3356 1.813 4.6189 8.3316 5.7682 1.3834 8.9905 6.4271 2.679 8.8094 -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 0.8931 -1.4543 -4.1428 1.8876 -3.8337 1.6558 -2.1124 -5.1209 -3.4736 0.4761 -2.9489 -5.4299 -3.7826 3.4353 -4.7608 4.1785 2.7772 0.3716 3.5399 -3.9488 4.4534 1.1806 -0.5419 -4.4488 -4.4488 1.0761 -0.6465 -5.4488 -5.4488 4.5579 5.2624 0.1626 -5.9488 5.4715 6.176 6.2805 1.0312 -0.8345 -0.8468 -0.3783 -3.068 2.8313 2.6588 0.2765 0.8931 -0.8377 -1.4543 -3.5363 1.7587 2.4773 -3.8554 -4.4477 1.5058 1.0373 -5.1425 -5.7349 -2.9262 -3.0919 0.7479 1.0721 -2.3662 -3.0565 -5.9773 -5.8116 -3.761 -3.1687 2.9154 -5.2866 -4.5285 4.5429 4.7154 2.9214 3.3899 4.0817 1.747 -1.0435 -4.1388 -4.1388 1.5777 -1.2128 -5.7588 -5.7588 4.0563 5.1976 0.0978 5.5363 6.6776 -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 13 28 32 32 34 34 35 35 36 37 38 39 40 41 42 43 44 45 48 49 20 12 25 33 36 37 38 39 44 45 40 41 42 43 46 46 47 47 48 49 50 50 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1080 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 00000371F07FB000600000000000000000000000000162C580003060C1800000000000015000001E04100800000D2CC19804310683C002008402204200000200002020090888800E08888866228291139470002CD01388980790C0A00E20000000000000004000000000000000000000000000 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]-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]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]-3-phenylpropan-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]-3-phenylpropan-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]-3-phenylpropan-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]-3-phenyl-propan-2-yl]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]-3-(cyclohexylmethyl)-4-(4-hydroxybenzyl)imidazolidine-2-thione InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C41H53N5O2S2/c47-38-17-13-31(14-18-38)22-35-25-42-40(49)44(35)28-34-12-7-21-43(34)27-36(23-30-8-3-1-4-9-30)46-29-37(24-32-15-19-39(48)20-16-32)45(41(46)50)26-33-10-5-2-6-11-33/h1,3-4,8-9,13-20,33-37,47-48H,2,5-7,10-12,21-29H2,(H,42,49)/t34?,35-,36-,37-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ROVGVQKXMAMTLO-DBKYYFATSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 8.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 711.36406830 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C41H53N5O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 712.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)CN2C(CN(C2=S)C(CC3=CC=CC=C3)CN4CCCC4CN5C(CNC5=S)CC6=CC=C(C=C6)O)CC7=CC=C(C=C7)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)CN2[C@H](CN(C2=S)[C@@H](CC3=CC=CC=C3)CN4CCCC4CN5[C@H](CNC5=S)CC6=CC=C(C=C6)O)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 2021.05.07 711.36406830 50 4 3 1 0 0 0 0 1 -1