50919376 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 8 8 8 8 8 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 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 4 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 29 29 30 30 31 31 32 32 33 34 35 35 35 36 36 36 18 58 17 18 24 35 25 36 11 17 47 14 15 19 14 16 10 11 37 38 12 13 39 18 40 41 42 43 44 45 46 21 20 23 17 19 48 22 26 24 25 27 29 28 49 31 32 30 50 28 51 52 33 53 33 54 34 55 34 56 57 59 60 61 62 63 64 65 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 11 6 9 18 40 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 7.1933 7.8258 5.611 4.3164 3.5962 6.4245 5.7435 5.2435 8.0068 8.5946 7.0123 9.5891 8.1879 4.9344 5.7435 6.2435 6.8312 6.6056 6.5525 6.6095 3.9563 6.6095 4.8774 3.6472 3.2872 7.5034 5.7435 4.8774 7.5034 8.4095 2.6691 2.309 8.4095 2 4.0074 2.927 8.5641 7.8359 7.978 6.3957 9.6539 10.2057 9.5243 7.6215 7.9357 8.7543 5.8079 7.1421 4.3405 7.4963 5.7435 4.3405 7.4963 8.9452 2.4775 1.8942 8.9452 6.9412 1.3936 3.4177 3.8158 4.597 3.3878 2.5122 2.4663 -4.1306 -0.581 -3.4261 -0.8275 2.5609 -1.599 1.6624 0.1235 -2.3035 -3.1126 -2.4081 -3.008 -4.0261 1.0746 2.6624 0.1235 -0.6855 -3.3216 1.0746 3.1624 0.8667 4.1624 3.1624 -0.0843 1.6098 2.6277 4.6624 4.1624 4.697 3.1415 -0.2922 1.4019 4.1832 0.4508 -1.7786 3.304 -2.0317 -1.7076 -3.1774 -2.4729 -3.6246 -2.9432 -2.3914 -3.7739 -4.5925 -4.2783 -1.6638 1.2662 2.8524 2.0077 5.2824 4.4724 5.317 2.8295 -0.8819 1.8626 4.4952 -4.697 0.3219 -1.587 -2.3683 -1.9702 3.7189 3.7648 2.8892 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 11 15 15 16 20 20 21 21 22 22 23 24 25 26 27 29 30 31 32 14 19 14 16 6 20 23 19 22 26 24 25 27 29 28 31 32 30 28 33 33 34 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 737 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001600000003060C0000000000000C1D400001E00100800000D2CC19F063FDED7CC1600A80337F77C0082882D3732A009D8A1BE7CD88E6F7AC4F9BB9470A86FD617D8E8E798E0AC0E80000048001A00000000009000340000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-(2,6-dimethoxyphenyl)-1-(1-naphthyl)imidazole-4-carbonyl]amino]-4-methyl-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[[2-(2,6-dimethoxyphenyl)-1-(1-naphthalenyl)-4-imidazolyl]-oxomethyl]amino]-4-methylpentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-[[2-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylimidazole-4-carbonyl]amino]-4-methylpentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylimidazole-4-carbonyl]amino]-4-methylpentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-(2,6-dimethoxyphenyl)-1-naphthalen-1-yl-imidazol-4-yl]carbonylamino]-4-methyl-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-(2,6-dimethoxyphenyl)-1-(1-naphthyl)imidazole-4-carbonyl]amino]-4-methyl-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H29N3O5/c1-17(2)15-20(28(33)34)30-27(32)21-16-31(22-12-7-10-18-9-5-6-11-19(18)22)26(29-21)25-23(35-3)13-8-14-24(25)36-4/h5-14,16-17,20H,15H2,1-4H3,(H,30,32)(H,33,34)/t20-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NPGYKQZRLMPJJJ-FQEVSTJZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 487.21072103 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H29N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 487.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)O)NC(=O)C1=CN(C(=N1)C2=C(C=CC=C2OC)OC)C3=CC=CC4=CC=CC=C43 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C[C@@H](C(=O)O)NC(=O)C1=CN(C(=N1)C2=C(C=CC=C2OC)OC)C3=CC=CC4=CC=CC=C43 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 103 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 487.21072103 36 1 1 0 0 0 0 0 1 -1