49837922 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 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 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 15 16 17 18 19 19 20 20 21 22 23 23 24 24 25 25 25 26 27 28 28 29 29 30 31 31 31 32 32 32 33 33 33 14 48 14 15 21 32 22 33 11 15 44 17 18 20 16 17 10 12 13 34 11 35 36 14 37 38 39 40 41 42 43 16 18 19 45 21 22 23 24 28 29 26 46 27 47 26 27 31 49 50 30 51 30 52 53 54 55 56 57 58 59 60 61 62 1 1 2 2 1 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 2 1 1 2 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 11 6 10 14 37 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 8.1715 6.5892 8.8039 8.4536 4.8556 7.4026 5.9126 7.5306 9.5727 8.985 7.9904 10.5673 9.166 7.5837 7.8094 7.2216 6.7216 6.2216 6.7216 4.9344 7.5876 5.8556 4.6254 4.2653 2.9782 3.6473 3.2872 7.5876 5.8556 6.7216 2 9.3197 4.3555 8.9561 8.814 9.5422 7.3738 10.5024 11.1839 10.6321 9.7324 8.9138 8.5996 6.786 5.8572 5.0403 4.4569 7.9193 3.4557 2.8723 8.1246 5.3186 6.7216 2.1289 1.3936 1.8711 9.0097 9.8566 9.6297 3.8186 4.0455 4.8924 4.1133 3.4088 0.5636 -2.6797 -3.1797 1.5817 -1.0919 -1.0919 3.0952 2.2862 2.3907 2.9907 4.0088 3.3043 0.6682 -0.1408 -1.6797 -0.1408 -2.6797 -0.8839 -3.1797 -3.1797 0.0671 -1.6272 -0.4681 0.275 -1.4192 -4.1797 -4.1797 -4.6797 -0.2602 -3.1797 -4.0456 3.16 1.6902 2.0144 2.4555 2.3741 2.9259 3.6073 4.2609 4.5752 3.7566 1.6465 0.3607 0.5278 -2.2168 4.6797 0.8646 -1.88 -4.4897 -4.4897 -5.2997 0.3463 -0.1313 -0.8666 -3.7166 -3.4897 -2.6428 -3.7356 -4.5825 -4.3557 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 11 16 19 19 20 20 21 22 23 24 25 25 28 29 17 18 16 17 6 18 21 22 23 24 28 29 26 27 26 27 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 640 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 00000371E07B380000000000000000000000000000016000000030600000000000000001D000001E00100800000D2CC19F063FDE97CC1600A80337F77C0082882D3732A009D8A1BE7CD88E6F7AC4F9BB9470A86FD617D8E8E798E02C0E08000008000800001000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-(2,6-dimethoxyphenyl)-1-(p-tolyl)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-(4-methylphenyl)-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-(4-methylphenyl)imidazole-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-(4-methylphenyl)imidazole-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-(4-methylphenyl)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-(p-tolyl)imidazole-4-carbonyl]amino]-4-methyl-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H29N3O5/c1-15(2)13-18(25(30)31)27-24(29)19-14-28(17-11-9-16(3)10-12-17)23(26-19)22-20(32-4)7-6-8-21(22)33-5/h6-12,14-15,18H,13H2,1-5H3,(H,27,29)(H,30,31)/t18-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JQUZETBZKCBLIE-SFHVURJKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.21072103 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H29N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)N2C=C(N=C2C3=C(C=CC=C3OC)OC)C(=O)NC(CC(C)C)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)N2C=C(N=C2C3=C(C=CC=C3OC)OC)C(=O)N[C@@H](CC(C)C)C(=O)O 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 2021.05.07 451.21072103 33 1 1 0 0 0 0 0 1 -1