69128361 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 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 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 13 13 13 14 14 15 15 17 17 18 18 19 19 20 21 22 22 22 23 23 24 24 25 26 27 27 28 28 28 29 30 30 31 31 32 32 33 33 34 34 35 36 36 37 37 38 38 39 40 17 18 16 62 16 25 26 9 12 44 13 22 25 35 40 10 16 41 11 42 43 14 15 19 23 17 45 46 20 47 21 48 49 50 20 21 24 26 51 52 28 53 54 27 55 29 56 31 30 29 57 58 59 60 61 32 33 34 35 36 63 37 64 38 65 66 39 67 39 68 40 69 70 71 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 9 6 10 16 41 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 10.6603 8.9282 8.0622 13.2583 4.5981 6.3301 11.5263 11.5263 7.1962 7.1962 8.0622 6.3301 11.5263 8.0622 8.9282 8.0622 10.6603 9.7942 5.4641 8.9282 9.7942 10.6603 7.1962 5.4641 12.3923 4.5981 7.1962 9.7942 6.3301 3.732 12.3923 3.732 2.866 13.2583 11.5263 2.866 2 13.2583 2 12.3923 6.6592 6.9841 6.5856 5.7932 11.7383 12.1369 7.5252 8.9282 10.4482 10.0497 8.9282 10.3312 11.0588 10.2617 7.7331 4.9272 7.7331 9.4842 9.2573 10.1042 6.3301 9.4651 4.269 2.866 13.7953 10.9893 2.866 1.4631 13.7953 1.4631 12.3923 0.25 -2.75 -4.25 2.75 -3.25 -3.25 2.75 5.75 -2.75 -1.75 -1.25 -4.25 1.75 -0.25 -1.75 -3.25 1.25 -0.25 -4.75 0.25 -1.25 3.25 -4.75 -5.75 3.25 -4.25 -5.75 2.75 -6.25 -4.75 4.25 -5.75 -4.25 4.75 4.75 -6.25 -4.75 5.75 -5.75 6.25 -2.44 -1.1674 -1.8577 -2.94 1.1674 1.8577 0.06 -2.37 1.8326 1.1423 0.87 -1.56 3.725 3.725 -4.44 -6.06 -6.06 3.2869 2.44 2.2131 -6.87 -3.06 -6.06 -3.63 4.44 4.44 -6.87 -4.44 6.06 -6.06 6.87 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 12 12 14 15 18 18 19 23 24 27 30 30 31 31 32 33 34 36 37 38 35 40 10 14 15 19 23 20 21 20 21 24 27 29 29 32 33 34 35 36 37 38 39 39 40 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 808 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07F38000000000000000000000000000000000000003C60C100000000000001D400001E00100800000C2CE19A063ECE93C81600A802B5F75C0082882035222008D8A1BE6CD80E26FAC4F5BB8779A8E4D611D8E9C798C9E08E20000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-benzoylanilino)-3-[4-[2-[ethyl(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-[ethyl-[oxo(3-pyridinyl)methyl]amino]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-[ethyl(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-[ethyl(pyridine-3-carbonyl)amino]ethoxy]phenyl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[2-[ethyl(pyridin-3-ylcarbonyl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-benzoylanilino)-3-[4-[2-[ethyl(nicotinoyl)amino]ethoxy]phenyl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H31N3O5/c1-2-35(31(37)25-11-8-18-33-22-25)19-20-40-26-16-14-23(15-17-26)21-29(32(38)39)34-28-13-7-6-12-27(28)30(36)24-9-4-3-5-10-24/h3-18,22,29,34H,2,19-21H2,1H3,(H,38,39) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GQJQPESTQWQNII-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 537.22637110 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H31N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 537.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(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 CCN(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 2021.05.07 537.22637110 40 1 0 1 0 0 0 0 1 -1