69125859 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 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 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 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 15 17 17 18 18 18 19 19 20 20 21 21 23 24 25 25 26 26 26 27 27 28 28 29 29 30 31 31 32 33 33 34 35 35 36 36 37 37 38 38 39 40 40 41 41 42 14 21 16 22 70 22 30 11 13 16 9 17 48 34 39 10 22 43 12 44 45 14 46 47 19 20 26 49 50 51 52 16 18 53 54 25 28 27 55 56 23 57 24 58 23 24 59 60 29 30 61 62 63 33 34 31 64 32 65 35 32 66 67 36 68 69 37 38 39 71 40 72 41 73 74 42 75 42 76 77 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 9 7 10 22 43 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 75 76 77 10.6603 13.2583 8.9282 8.0622 4.5981 11.5263 6.3301 12.3923 7.1962 7.1962 11.5263 8.0622 10.6603 10.6603 12.3923 12.3923 6.3301 13.2583 8.9282 8.0622 9.7942 8.0622 9.7942 8.9282 5.4641 10.6603 13.2583 7.1962 5.4641 4.5981 7.1962 6.3301 14.1244 12.3923 3.732 14.1244 3.732 2.866 13.2583 2.866 2 2 6.6592 6.9841 6.5856 11.7383 12.1369 5.7932 10.0497 10.4482 10.4482 10.0497 12.1803 11.7817 13.4704 13.8689 8.9282 7.5252 10.3312 8.9282 11.2803 10.6603 10.0403 7.7331 4.9272 7.7331 6.3301 14.6613 11.8554 9.4651 14.6613 4.269 2.866 13.2583 2.866 1.4631 1.4631 -0.5 2 -3.5 -5 -4 2 -4 6.5 -3.5 -2.5 1 -2 2.5 0.5 3.5 2.5 -5 4 -2.5 -1 -1 -4 -2 -0.5 -5.5 3.5 5 -5.5 -6.5 -5 -6.5 -7 5.5 5.5 -5.5 6.5 -6.5 -5 7 -7 -5.5 -6.5 -3.19 -1.9174 -2.6077 0.4174 1.1077 -3.69 2.6077 1.9174 1.0826 0.3923 4.0826 3.3923 3.4174 4.1077 -3.12 -0.69 -2.31 0.12 3.5 4.12 3.5 -5.19 -6.81 -6.81 -7.62 5.19 5.19 -3.81 6.81 -6.81 -4.38 7.62 -7.62 -5.19 -6.81 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 12 12 17 17 19 20 21 21 25 27 27 28 29 31 33 35 35 36 37 38 40 41 34 39 10 19 20 25 28 23 24 23 24 29 33 34 31 32 32 36 37 38 39 40 41 42 42 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 839 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 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38000000000000000000000000000000000000003C60C100000000000001D400001E00100800000C2CE19A063ECE93C81600A802B5F75C0082882035222008D8A1BE6CD80E26FAC4B5BB8779A8E4D611D8E9C798C9E08E20000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-benzoylanilino)-3-[4-[2-[ethyl-[3-(3-pyridyl)propanoyl]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-[1-oxo-3-(3-pyridinyl)propyl]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(3-pyridin-3-ylpropanoyl)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(3-pyridin-3-ylpropanoyl)amino]ethoxy]phenyl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[2-[ethyl(3-pyridin-3-ylpropanoyl)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-[3-(3-pyridyl)propanoyl]amino]ethoxy]phenyl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H35N3O5/c1-2-37(32(38)19-16-26-9-8-20-35-24-26)21-22-42-28-17-14-25(15-18-28)23-31(34(40)41)36-30-13-7-6-12-29(30)33(39)27-10-4-3-5-11-27/h3-15,17-18,20,24,31,36H,2,16,19,21-23H2,1H3,(H,40,41) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IPDBMSPCTTYULH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 565.25767123 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H35N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 565.7 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)CCC4=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)CCC4=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 2021.05.07 565.25767123 42 1 0 1 0 0 0 0 1 -1