6445226 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 8 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 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 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 16 16 17 17 17 18 19 19 20 20 20 20 21 21 21 22 23 23 23 24 24 24 26 26 26 27 27 27 28 28 29 29 30 30 30 31 32 32 32 33 33 34 34 35 35 35 36 36 37 38 41 41 43 43 44 45 45 45 46 46 46 28 42 25 39 45 39 42 13 14 23 14 15 25 27 31 16 29 65 31 43 40 42 40 83 84 15 19 16 18 47 48 18 22 25 49 22 50 21 24 51 52 26 53 54 55 56 57 58 28 59 60 32 61 62 30 63 64 66 67 33 34 39 68 69 36 70 71 72 37 73 38 74 37 38 40 41 75 76 77 44 78 44 79 80 46 81 82 85 86 87 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 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 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 11 -1 42 40 35 12 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 17.092 5.4641 2.866 4.5981 17.092 9.0084 9.0084 4.5981 11.092 3.732 15.592 15.592 8.0622 9.592 8.0622 10.592 6.3301 7.1962 7.1962 19.592 20.092 6.3301 9.3191 18.592 5.4641 21.092 4.5981 18.092 12.092 3.732 3.732 21.592 12.592 12.592 14.092 2.866 13.592 13.592 3.732 15.092 2 16.592 2.866 2 2.866 2 11.1746 10.4843 7.1962 7.1962 20.1746 19.4843 19.5094 20.1997 5.7932 9.9084 9.5117 8.7297 18.0094 18.6997 21.6746 20.9843 5.2087 4.8101 10.782 18.6746 17.9843 3.1215 3.52 21.0551 21.902 22.1289 12.282 12.282 2.866 13.902 13.902 1.4631 2.866 1.4631 3.4766 3.0781 16.212 15.282 2.31 1.4631 1.69 -2 -1.4019 3.0981 3.0981 -0.2679 1.4028 -0.2067 0.0981 -0.2679 -1.4019 -1.134 0.5981 1.0981 0.5981 0.0981 0.5981 0.0981 -0.4019 1.5981 -2.866 -3.732 1.0981 2.3533 -2.866 -0.4019 -3.732 1.0981 -2 -0.2679 1.5981 -0.4019 -4.5981 -1.134 0.5981 -0.2679 0.0981 -1.134 0.5981 2.5981 -0.2679 -0.4019 -1.134 -1.9019 -1.4019 4.0981 4.5981 0.8101 1.2087 -1.0219 2.2181 -2.654 -2.2554 -3.9441 -4.3426 1.4081 2.1607 2.9426 2.5459 -3.0781 -3.4766 -3.52 -3.1215 0.9904 1.6807 -0.8049 -1.788 -1.3894 1.7057 1.0155 -4.9081 -5.135 -4.2881 -1.6709 1.135 0.7181 -1.6709 1.135 -0.0919 -2.5219 -1.7119 3.9904 4.6807 0.5981 1.135 5.135 4.9081 4.0611 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 10 10 13 13 15 17 17 19 29 29 31 33 34 35 35 36 41 43 13 14 14 15 31 43 15 19 18 18 22 22 33 34 36 37 38 37 38 41 44 44 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1000 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371F07FB8000000000000000000000000000001600000003C608000000000005801FC00001E00100000000C08E19F063FF8B7CC1400A80337F77C0082802D3512A009D8A13874D88868FAC09D919E21086E9702C8C9A79CC9009E08000040000000201000008000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methyl-benzimidazole-5-carbonyl]-(2-pyridyl)amino]propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[[2-[[4-[(Z)-amino-[hexoxy(oxo)methyl]iminomethyl]anilino]methyl]-1-methyl-5-benzimidazolyl]-oxomethyl]-(2-pyridinyl)amino]propanoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 3-[[2-[[4-[(<I>Z</I>)-<I>N</I>&apos;-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 3-[[2-[[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]phenyl]amino]methyl]-1-methyl-benzimidazol-5-yl]carbonyl-pyridin-2-yl-amino]propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[2-[[4-[(Z)-N'-hexoxycarbonylamidino]anilino]methyl]-1-methyl-benzimidazole-5-carbonyl]-(2-pyridyl)amino]propionic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KSGXQBZTULBEEQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 627.31691743 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C34H41N7O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 627.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCOC(=O)N=C(C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCOC(=O)/N=C(/C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)\N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 154 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 627.31691743 46 0 0 0 1 1 0 0 1 -1