44142695 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 8 8 8 8 8 8 8 8 7 7 7 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 1 1 1 1 1 1 1 1 1 1 1 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 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 17 18 18 18 19 19 20 20 21 22 23 24 25 26 29 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 37 38 38 38 39 40 41 42 45 45 45 46 46 46 47 47 47 48 48 48 21 22 27 28 43 45 44 46 43 44 19 21 57 20 22 58 23 29 59 24 30 60 25 29 26 30 27 31 63 28 32 64 18 19 49 50 20 51 52 53 54 55 56 23 24 25 26 27 28 61 62 33 35 34 36 39 65 40 66 41 67 42 68 39 41 43 40 42 44 69 70 71 72 47 73 74 48 75 76 77 78 79 80 81 82 2 2 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6.5661 11.976 5.4641 13.0779 2.866 15.676 4.5981 13.944 7.1013 11.4408 5.0981 13.444 3.7891 14.753 3.732 14.81 8.7955 9.7465 8.0524 10.4897 6.3582 12.1839 5.4071 13.135 4.5981 13.944 4.5981 13.944 4.0981 14.444 3.732 14.81 2.866 13.944 4.5981 15.676 3.732 14.81 2.866 13.944 4.5981 15.676 3.732 14.81 2.866 15.676 2 16.542 9.0866 8.3069 9.4555 10.2351 7.7613 8.5409 10.7808 10.0011 6.9724 11.5697 5.4625 13.0795 3.7336 14.8084 3.1951 15.3469 2.3291 13.407 5.135 16.213 2.3291 13.407 5.135 16.213 3.0781 3.4766 15.464 15.0654 1.69 1.4631 2.31 16.852 17.079 16.232 -1.8529 1.8529 -2.6535 2.6535 -7.1535 7.1535 -7.1535 7.1535 -0.2056 0.2056 0.3853 -0.3853 -0.5657 0.5657 -2.6535 2.6535 0.1545 -0.1545 -0.5146 0.5146 -0.8747 0.8747 -0.5657 0.5657 -1.1535 1.1535 -2.1535 2.1535 0.3853 -0.3853 -3.6535 3.6535 -4.1535 4.1535 -4.1535 4.1535 -5.6535 5.6535 -5.1535 5.1535 -5.1535 5.1535 -6.6535 6.6535 -8.1535 8.1535 -8.6535 8.6535 0.7019 0.5362 -0.7019 -0.5362 -1.062 -0.8963 1.062 0.8963 0.4008 -0.4008 0.8869 -0.8869 0.8869 -0.8869 -2.3435 2.3435 -3.8435 3.8435 -3.8435 3.8435 -5.4635 5.4635 -5.4635 5.4635 -8.7361 -8.0458 8.7361 8.0458 -8.1166 -8.9635 -9.1904 8.1166 8.9635 9.1904 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 13 13 14 14 23 24 31 31 32 32 33 34 35 36 37 37 38 38 23 29 24 30 25 29 26 30 25 26 33 35 34 36 39 40 41 42 39 41 40 42 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1040 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFC00000000000000000000000000000162C0000030600000000000000001F400001E00100000000C08E19E0637D896C99400A80325F37C0082802DB712A009D981A87CC8886E3AC0FDB99631886CD603C8E9E79DD9239E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[[5-[4-[[4-[(4-ethoxycarbonylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]butylcarbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[[5-[[4-[[[4-[(4-ethoxycarbonylanilino)-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]butylamino]-oxomethyl]-1H-imidazol-4-yl]-oxomethyl]amino]benzoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[[5-[4-[[4-[(4-ethoxycarbonylphenyl)carbamoyl]-1<I>H</I>-imidazole-5-carbonyl]amino]butylcarbamoyl]-1<I>H</I>-imidazole-4-carbonyl]amino]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[[5-[4-[[4-[(4-ethoxycarbonylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]butylcarbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[[5-[4-[[4-[(4-ethoxycarbonylphenyl)carbamoyl]-1H-imidazol-5-yl]carbonylamino]butylcarbamoyl]-1H-imidazol-4-yl]carbonylamino]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[5-[4-[[4-[(4-carbethoxyphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]butylcarbamoyl]-1H-imidazole-4-carbonyl]amino]benzoic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C32H34N8O8/c1-3-47-31(45)19-7-11-21(12-8-19)39-29(43)25-23(35-17-37-25)27(41)33-15-5-6-16-34-28(42)24-26(38-18-36-24)30(44)40-22-13-9-20(10-14-22)32(46)48-4-2/h7-14,17-18H,3-6,15-16H2,1-2H3,(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,39,43)(H,40,44) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PKUCAMOFKFWSIG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 658.24996007 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C32H34N8O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 658.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(NC=N2)C(=O)NCCCCNC(=O)C3=C(N=CN3)C(=O)NC4=CC=C(C=C4)C(=O)OCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(NC=N2)C(=O)NCCCCNC(=O)C3=C(N=CN3)C(=O)NC4=CC=C(C=C4)C(=O)OCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 226 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 658.24996007 48 0 0 0 0 0 0 0 1 -1