11167344 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 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 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 4 4 5 5 6 7 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 24 24 25 25 27 29 29 30 30 30 31 31 32 32 33 34 34 34 35 35 35 13 27 14 26 30 8 14 40 27 33 28 8 9 10 36 11 37 12 38 39 15 16 41 42 43 17 18 14 19 20 21 44 22 45 24 46 25 47 48 49 50 51 52 53 23 28 23 54 55 26 56 26 57 29 31 58 34 59 60 32 61 33 35 62 63 64 65 66 67 68 1 1 2 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 7 8 9 10 36 1 1 8 4 11 7 37 2 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 8.9282 7.1962 3.732 6.3301 10.6603 2 4.5981 5.4641 3.732 4.5981 5.4641 3.732 8.0622 7.1962 3.732 5.4641 2.866 4.5981 8.5622 7.5622 3.732 5.4641 4.5981 2.866 4.5981 3.732 9.7942 2.866 9.7942 2.866 10.6603 11.5263 11.5263 2.866 12.3923 4.5981 5.4641 3.1215 3.52 6.3301 6.0841 5.4641 4.8441 3.1951 6.001 2.3291 5.135 9.0991 8.8722 8.0252 7.0252 7.2522 8.0991 6.001 4.5981 2.3291 5.135 9.2573 2.2554 2.654 10.6603 12.0632 3.486 2.866 2.246 12.7023 12.9292 12.0823 -1.75 0.25 3.25 -1.25 -1.75 -4.75 -1.25 -0.75 -0.75 -2.25 0.25 0.25 -1.25 -0.75 -2.75 -2.75 0.75 0.75 -0.384 -2.116 -3.75 -3.75 -4.25 1.75 1.75 2.25 -1.25 -4.25 -0.25 3.75 0.25 -0.25 -1.25 4.75 0.25 -0.63 -1.37 -0.6423 -1.3326 -1.87 0.25 0.87 0.25 -2.44 -2.44 0.44 0.44 -0.694 0.153 -0.074 -1.806 -2.653 -2.426 -4.06 -4.87 2.06 2.06 0.06 3.8577 3.1674 0.87 -1.56 4.75 5.37 4.75 -0.2869 0.56 0.7869 8 8 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 8 10 10 12 12 15 16 17 18 21 22 24 25 27 29 31 32 27 33 9 4 15 16 17 18 21 22 24 25 23 23 26 26 29 31 32 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 709 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B30000000000000000000000000000000000000003C608000000000000001D000001E00100000000D6CE19A063E8692C81400B80631775402A2882031222008D8A17E6C980EA6E2C4B19F8F3828E4D611D8E80F90D0E00EA0000200000000004000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S,2S)-2-(3-cyanophenyl)-3-(4-ethoxyphenyl)-1-methyl-propyl]-2-methyl-2-[(5-methyl-2-pyridyl)oxy]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S,3S)-3-(3-cyanophenyl)-4-(4-ethoxyphenyl)butan-2-yl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(2<I>S</I>,3<I>S</I>)-3-(3-cyanophenyl)-4-(4-ethoxyphenyl)butan-2-yl]-2-methyl-2-(5-methylpyridin-2-yl)oxypropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S,3S)-3-(3-cyanophenyl)-4-(4-ethoxyphenyl)butan-2-yl]-2-methyl-2-(5-methylpyridin-2-yl)oxypropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S,3S)-3-(3-cyanophenyl)-4-(4-ethoxyphenyl)butan-2-yl]-2-methyl-2-(5-methylpyridin-2-yl)oxy-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S,2S)-2-(3-cyanophenyl)-1-methyl-3-p-phenetyl-propyl]-2-methyl-2-[(5-methyl-2-pyridyl)oxy]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H33N3O3/c1-6-34-25-13-11-22(12-14-25)17-26(24-9-7-8-23(16-24)18-30)21(3)32-28(33)29(4,5)35-27-15-10-20(2)19-31-27/h7-16,19,21,26H,6,17H2,1-5H3,(H,32,33)/t21-,26+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JWBGLSNXGRDLKH-HFZDXXHNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.25219192 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H33N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=C(C=C1)CC(C2=CC=CC(=C2)C#N)C(C)NC(=O)C(C)(C)OC3=NC=C(C=C3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=C(C=C1)C[C@@H](C2=CC=CC(=C2)C#N)[C@H](C)NC(=O)C(C)(C)OC3=NC=C(C=C3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 84.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.25219192 35 2 2 0 0 0 0 0 1 -1