70679007 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 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 88 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 63 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 64 65 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 12 35 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 88 14.1289 4.001 1.403 3.135 12.6289 7.5453 7.5453 3.135 9.6289 2.269 14.1289 14.1289 6.5991 8.1289 6.5991 9.1289 4.8671 5.7331 5.7331 16.6289 17.1289 4.8671 7.856 15.6289 4.001 18.1289 3.135 15.1289 10.6289 2.269 2.269 18.6289 11.1289 11.1289 12.6289 1.403 12.1289 12.1289 2.269 13.6289 0.5369 13.6289 1.403 0.5369 1.403 0.5369 9.7116 9.0213 5.7331 5.7331 17.2116 16.5213 16.5463 17.2366 4.3301 8.4453 8.0486 7.2667 15.0463 15.7366 18.7116 18.0213 9.3189 3.7456 3.3471 15.7116 15.0213 1.6584 2.0569 18.092 18.9389 19.1659 10.8189 10.8189 1.403 12.4389 12.4389 0 1.403 0 2.0135 1.615 14.7489 13.8189 0.8469 0 0.2269 9.3331 3.135 4.5991 9.0991 9.0991 4.001 7.4038 5.7944 6.0991 5.7331 4.5991 4.8671 6.5991 7.0991 6.5991 6.0991 6.5991 6.0991 5.5991 7.5991 2.269 1.403 7.0991 8.3544 2.269 5.5991 1.403 7.0991 3.135 5.7331 7.5991 5.5991 0.5369 6.5991 4.8671 5.7331 6.0991 6.5991 4.8671 8.5991 5.7331 5.5991 4.001 4.0991 4.5991 10.0991 10.5991 6.8112 7.2097 4.9791 8.2191 2.481 2.8796 1.1909 0.7924 7.4091 8.1618 8.9437 8.547 2.0569 1.6584 1.615 2.0135 5.1962 6.9914 7.6817 3.3471 3.7456 7.7068 7.0165 0.2269 0 0.8469 7.136 4.3301 6.7191 7.136 4.3301 5.9091 3.4791 4.2891 9.9914 10.6817 6.5991 7.136 11.136 10.9091 10.0622 13.1351 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 1 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1000 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB8000000000000000000000000000001600000003C608000000000005801FC00001E00100000000C08E19F063FF8B7CC1400A80337F77C0082802D3512A009D8A13874D88868FAC09D919E21086E9702C8C9A79CC9009E08000040000000201000008000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methyl-benzimidazole-5-carbonyl]-(2-pyridyl)amino]propanoate;hydron IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[[2-[[4-[(E)-amino-[hexoxy(oxo)methyl]iminomethyl]anilino]methyl]-1-methyl-5-benzimidazolyl]-oxomethyl]-(2-pyridinyl)amino]propanoic acid ethyl ester;hydron IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-[[2-[[4-[(<I>E</I>)-<I>N</I>&apos;-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydron IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydron IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-[[2-[[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]phenyl]amino]methyl]-1-methyl-benzimidazol-5-yl]carbonyl-pyridin-2-yl-amino]propanoate;hydron IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[2-[[4-[(E)-N'-hexoxycarbonylamidino]anilino]methyl]-1-methyl-benzimidazole-5-carbonyl]-(2-pyridyl)amino]propionic acid ethyl ester;hydron InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 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)/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KSGXQBZTULBEEQ-UHFFFAOYSA-O Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 628.32474247 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H42N7O5+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 628.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [H+].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 2021.05.07 [H+].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 2021.05.07 154 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 628.32474247 46 0 0 0 1 1 0 0 2 -1