2832124 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 8 8 8 8 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 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 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 23 24 25 25 26 26 26 27 27 29 29 30 30 31 32 33 33 34 34 34 34 35 35 36 36 37 37 37 37 38 39 40 40 42 42 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 53 24 28 41 43 11 13 54 12 13 16 24 60 21 28 63 27 41 74 33 43 77 12 15 17 14 19 20 16 55 18 18 56 57 22 58 23 59 22 23 61 62 25 29 30 28 35 36 31 32 31 64 32 65 66 67 38 39 40 41 68 69 38 70 39 71 42 43 72 73 75 76 44 45 46 47 48 78 49 79 50 80 51 81 52 82 52 83 53 84 53 85 86 87 2 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 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 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 9.7942 18.7882 5.4641 23.2882 14.2045 14.2045 10.6603 18.7882 6.3301 23.2882 13.2583 13.2583 14.7882 15.7882 12.3923 11.5263 12.3923 11.5263 16.2882 16.2882 17.7882 17.2882 17.2882 9.7942 8.9282 20.2882 7.1962 19.2882 8.0622 8.9282 7.1962 8.0622 22.2882 4.5981 20.7882 20.7882 24.7882 21.7882 21.7882 3.732 5.4641 25.2882 23.7882 3.732 2.866 26.2882 24.7882 2.866 2 26.7882 25.2882 2 26.2882 14.3972 12.3923 12.3923 10.9893 15.9782 15.9782 10.6603 17.5982 17.5982 19.0982 8.0622 9.4651 6.6592 8.0622 4.9966 4.1996 20.4782 20.4782 25.3708 24.6805 6.3301 22.0982 22.0982 23.5982 4.269 2.866 26.5982 24.1682 2.866 1.4631 27.4082 24.9782 1.4631 26.5982 0.1051 -1.127 1.6051 -1.993 1.4098 -0.1997 1.6051 0.6051 3.1051 -0.261 1.1051 0.1051 0.6051 0.6051 1.6051 1.1051 -0.3949 0.1051 1.4711 -0.261 0.6051 1.4711 -0.261 1.1051 1.6051 -0.261 2.6051 -0.261 1.1051 2.6051 1.6051 3.1051 -0.261 3.1051 0.6051 -1.127 -1.127 0.6051 -1.127 2.6051 2.6051 -1.993 -1.127 1.6051 3.1051 -1.993 -2.859 1.1051 2.6051 -2.859 -3.7251 1.6051 -3.7251 1.9991 2.2251 -1.0149 -0.2049 2.008 -0.7979 2.2251 2.008 -0.7979 1.142 0.4851 2.9151 1.2951 3.7251 3.58 3.58 1.142 -1.6639 -0.9149 -0.5164 3.7251 1.142 -1.6639 0.276 1.2951 3.7251 -1.4561 -2.859 0.4851 2.9151 -2.859 -4.262 1.2951 -4.262 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 11 11 12 14 14 15 16 17 19 20 21 21 25 25 26 26 27 27 29 30 33 33 35 36 40 40 42 42 44 45 46 47 48 49 50 51 11 13 12 13 12 15 17 19 20 16 18 18 22 23 22 23 29 30 35 36 31 32 31 32 38 39 38 39 44 45 46 47 48 49 50 51 52 52 53 53 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1210 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB8000000000000000000000000000001600000003060C183000000005801F400001E00100000000C08819F0031D0B6C99000A8032772740082802DA512A00999213074D88868B2C0DDD1942508689402C8C9A71889809E08008000040000201001000008000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(2-phenylacetyl)amino]-N-[4-[6-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[6-[[oxo-[4-[(1-oxo-2-phenylethyl)amino]phenyl]methyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(1-oxo-2-phenylethyl)amino]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(2-phenylacetyl)amino]-<I>N</I>-[4-[6-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-1<I>H</I>-benzimidazol-2-yl]phenyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(2-phenylacetyl)amino]-N-[4-[6-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2-phenylethanoylamino)-N-[4-[6-[[4-(2-phenylethanoylamino)phenyl]carbonylamino]-1H-benzimidazol-2-yl]phenyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(2-phenylacetyl)amino]-N-[4-[6-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C43H34N6O4/c50-39(25-28-7-3-1-4-8-28)44-33-19-13-31(14-20-33)42(52)46-35-17-11-30(12-18-35)41-48-37-24-23-36(27-38(37)49-41)47-43(53)32-15-21-34(22-16-32)45-40(51)26-29-9-5-2-6-10-29/h1-24,27H,25-26H2,(H,44,50)(H,45,51)(H,46,52)(H,47,53)(H,48,49) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TYTXSCZFWKGTEP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 698.26415359 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C43H34N6O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 698.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CC(=O)NC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C4=NC5=C(N4)C=C(C=C5)NC(=O)C6=CC=C(C=C6)NC(=O)CC7=CC=CC=C7 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CC(=O)NC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C4=NC5=C(N4)C=C(C=C5)NC(=O)C6=CC=C(C=C6)NC(=O)CC7=CC=CC=C7 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 145 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 698.26415359 53 0 0 0 0 0 0 0 1 -1