69125782 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 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 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 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 21 22 22 23 24 25 25 25 26 26 27 27 28 28 29 30 30 31 32 32 33 33 34 35 35 36 36 37 37 38 39 39 40 40 41 14 19 20 66 20 21 29 12 13 21 9 16 49 34 38 10 20 42 11 43 44 17 18 14 45 46 15 47 48 50 51 25 52 53 22 26 23 54 24 55 23 24 27 28 29 56 57 58 59 60 30 61 33 34 31 62 32 31 63 64 35 36 37 65 67 39 68 40 69 38 70 71 41 72 41 73 74 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 9 7 10 20 42 3 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 10.6603 8.9282 8.0622 13.2583 4.5981 11.5263 6.3301 11.5263 7.1962 7.1962 8.0622 11.5263 10.6603 10.6603 9.7942 6.3301 8.9282 8.0622 9.7942 8.0622 12.3923 5.4641 9.7942 8.9282 8.9282 7.1962 12.3923 5.4641 4.5981 7.1962 6.3301 3.732 13.2583 11.5263 3.732 2.866 13.2583 12.3923 2.866 2 2 6.6592 6.9841 6.5856 11.7383 12.1369 11.0588 10.2617 5.7932 10.4482 10.0497 9.3957 10.1928 8.9282 7.5252 10.3312 8.9282 9.2382 8.3913 8.6182 7.7331 4.9272 7.7331 6.3301 13.7953 9.4651 10.9893 4.269 2.866 13.7953 12.3923 2.866 1.4631 1.4631 0.25 -2.75 -4.25 2.75 -3.25 2.75 -3.25 5.75 -2.75 -1.75 -1.25 1.75 3.25 1.25 2.75 -4.25 -1.75 -0.25 -0.25 -3.25 3.25 -4.75 -1.25 0.25 3.25 -4.75 4.25 -5.75 -4.25 -5.75 -6.25 -4.75 4.75 4.75 -5.75 -4.25 5.75 6.25 -6.25 -4.75 -5.75 -2.44 -1.1674 -1.8577 1.1674 1.8577 3.725 3.725 -2.94 1.8326 1.1423 2.275 2.275 -2.37 0.06 -1.56 0.87 3.7869 3.56 2.7131 -4.44 -6.06 -6.06 -6.87 4.44 -3.06 4.44 -6.06 -3.63 6.06 6.87 -6.87 -4.44 -6.06 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 11 11 16 16 17 18 19 19 22 26 27 27 28 30 32 32 33 35 36 37 39 40 34 38 10 17 18 22 26 23 24 23 24 28 30 33 34 31 31 35 36 37 39 40 38 41 41 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 824 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38000000000000000000000000000000000000003C60C100000000000001D400001E00100800000C2CE19A063ECE93C81600A802B5F75C0082882035222008D8A1BE6CD80E26FAC4F5BB8779A8E4D611D8E9C798C9E08E20000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-benzoylanilino)-3-[4-[2-[propyl(pyridine-3-carbonyl)amino]ethoxy]phenyl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-benzoylanilino)-3-[4-[2-[[oxo(3-pyridinyl)methyl]-propylamino]ethoxy]phenyl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-benzoylanilino)-3-[4-[2-[propyl(pyridine-3-carbonyl)amino]ethoxy]phenyl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-benzoylanilino)-3-[4-[2-[propyl(pyridine-3-carbonyl)amino]ethoxy]phenyl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(phenylcarbonyl)phenyl]amino]-3-[4-[2-[propyl(pyridin-3-ylcarbonyl)amino]ethoxy]phenyl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-benzoylanilino)-3-[4-[2-[nicotinoyl(propyl)amino]ethoxy]phenyl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H33N3O5/c1-2-19-36(32(38)26-11-8-18-34-23-26)20-21-41-27-16-14-24(15-17-27)22-30(33(39)40)35-29-13-7-6-12-28(29)31(37)25-9-4-3-5-10-25/h3-18,23,30,35H,2,19-22H2,1H3,(H,39,40) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AGAJYJOFRXHXOJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 551.24202116 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H33N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 551.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN(CCOC1=CC=C(C=C1)CC(C(=O)O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3)C(=O)C4=CN=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN(CCOC1=CC=C(C=C1)CC(C(=O)O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3)C(=O)C4=CN=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 551.24202116 41 1 0 1 0 0 0 0 1 -1