56972174 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 17 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 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 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 19 20 20 21 21 21 22 22 23 23 24 25 25 26 27 27 28 29 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 37 37 38 68 17 22 15 58 15 24 9 12 42 21 28 29 28 37 10 15 39 11 40 41 13 14 16 20 18 43 19 44 23 24 18 19 45 46 25 47 22 48 49 50 51 26 52 27 26 53 54 30 31 32 55 56 57 33 59 34 60 35 61 36 62 36 63 38 64 65 38 66 67 1 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 2 1 1 1 2 1 1 1 2 1 1 1 1 1 9 6 10 15 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 6.0991 9.1972 7.4651 6.5991 3.135 4.8671 10.0632 10.9292 5.7331 5.7331 6.5991 4.8671 6.5991 7.4651 6.5991 4.001 8.3312 7.4651 8.3312 5.7331 10.0632 9.1972 4.001 3.135 5.7331 4.8671 2.269 10.9292 9.1972 2.269 1.403 11.7953 1.403 0.5369 12.6613 0.5369 11.7953 12.6613 5.7331 5.521 5.1225 4.3301 6.0622 7.4651 7.4651 8.8681 6.27 10.2753 10.6738 8.9851 8.5866 3.4641 6.27 4.8671 9.5072 8.6602 8.8872 8.0021 2.8059 1.403 11.7953 1.403 0 13.1982 0 11.7953 13.1982 7.0991 0 9.62 6.62 5.12 6.12 6.12 12.12 13.62 6.62 7.62 8.12 5.12 9.12 7.62 6.12 4.62 9.12 9.62 8.12 4.62 11.12 10.62 3.62 5.12 3.62 3.12 4.62 12.62 12.62 3.62 5.12 12.12 3.12 4.62 12.62 3.62 14.12 13.62 6 8.2026 7.5123 6.43 9.43 7 10.24 7.81 4.93 10.5374 11.2277 11.2026 10.5123 3.31 3.31 2.5 13.1569 12.93 12.0831 6.31 3.31 5.74 11.5 2.5 4.93 12.31 3.31 14.74 13.93 0 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 8 8 9 11 11 12 12 13 14 16 17 17 20 23 25 27 27 28 30 31 32 33 34 35 37 28 37 6 13 14 16 20 18 19 23 18 19 25 26 26 30 31 32 33 34 35 36 36 38 38 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 705 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000400000000000000000000000000000000003C60C100000000000001D400001E00100800000C2CE19A063FFE93C81600A802B6F76C0082882935222009D8A1BE6CD88E26FAC4BDBB8779A8ECD013D8E9E798C8E08E20000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]propanoic acid;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(2-pyridinyl)amino]ethoxy]phenyl]propanoic acid;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]propionic acid;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H29N3O4.ClH/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23;/h2-18,27,32H,19-21H2,1H3,(H,35,36);1H/t27-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KXNKIKXTGRMLEY-YCBFMBTMSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 531.1924841 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H30ClN3O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 532.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CCOC1=CC=C(C=C1)CC(C(=O)O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3)C4=CC=CC=N4.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CCOC1=CC=C(C=C1)C[C@@H](C(=O)O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3)C4=CC=CC=N4.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 91.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 531.1924841 38 1 1 0 0 0 0 0 2 5