53825975 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 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 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 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 19 19 20 20 20 21 21 22 22 23 24 24 25 26 26 27 28 28 28 29 29 29 30 30 31 31 32 32 33 33 34 34 35 36 36 37 37 38 16 21 12 29 12 23 8 11 42 20 27 28 27 37 9 12 39 10 40 41 13 14 15 19 17 43 18 44 22 23 17 18 45 46 24 47 21 48 49 50 51 25 52 26 25 53 54 30 31 32 55 56 57 58 59 60 33 61 34 62 36 63 35 64 35 65 67 38 66 38 68 69 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 8 5 9 12 39 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 66 67 68 69 10.6603 8.9282 8.0622 4.5981 6.3301 11.5263 12.3923 7.1962 7.1962 8.0622 6.3301 8.0622 8.0622 8.9282 5.4641 9.7942 8.9282 9.7942 7.1962 11.5263 10.6603 5.4641 4.5981 7.1962 6.3301 3.732 12.3923 10.6603 9.7942 2.866 3.732 13.2583 2 2.866 2 14.1244 13.2583 14.1244 6.6592 6.9841 6.5856 5.7932 7.5252 8.9282 8.9282 10.3312 7.7331 11.7383 12.1369 10.4482 10.0497 4.9272 7.7331 6.3301 10.9703 10.1233 10.3503 9.4842 10.3312 10.1042 2.866 4.269 13.2583 1.4631 2.866 14.6613 1.4631 13.2583 14.6613 1 -2 -3.5 -2.5 -2.5 3.5 5 -2 -1 -0.5 -3.5 -2.5 0.5 -1 -4 0.5 1 -0.5 -4 2.5 2 -5 -3.5 -5 -5.5 -4 4 4 -2.5 -3.5 -5 3.5 -4 -5.5 -5 4 5.5 5 -1.69 -0.4174 -1.1077 -2.19 0.81 -1.62 1.62 -0.81 -3.69 1.9174 2.6077 2.5826 1.8923 -5.31 -5.31 -6.12 4.5369 4.31 3.4631 -3.0369 -2.81 -1.9631 -2.88 -5.31 2.88 -3.69 -6.12 3.69 -5.31 6.12 5.31 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 10 10 11 11 13 14 15 16 16 19 22 24 26 26 27 30 31 32 33 34 36 37 27 37 5 13 14 15 19 17 18 22 17 18 24 25 25 30 31 32 33 34 36 35 35 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 720 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38000000000000000000000000000000000000003C60C100000000000001D400001E00100000000C2CE19A063FFE93C81400A802B6F76C0082882935222009D8A1BE6CD88E26FAC4BDBB8739A8ECD013D8E9E798C8E08E20000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(2-pyridinyl)amino]ethoxy]phenyl]propanoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (2<I>S</I>)-2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]propionic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C31H31N3O4/c1-34(29-14-8-9-19-32-29)20-21-38-25-17-15-23(16-18-25)22-28(31(36)37-2)33-27-13-7-6-12-26(27)30(35)24-10-4-3-5-11-24/h3-19,28,33H,20-22H2,1-2H3/t28-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FZCQJMSDTTVWLY-NDEPHWFRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 509.23145648 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C31H31N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 509.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(CCOC1=CC=C(C=C1)CC(C(=O)OC)NC2=CC=CC=C2C(=O)C3=CC=CC=C3)C4=CC=CC=N4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(CCOC1=CC=C(C=C1)C[C@@H](C(=O)OC)NC2=CC=CC=C2C(=O)C3=CC=CC=C3)C4=CC=CC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 80.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 509.23145648 38 1 1 0 0 0 0 0 1 -1