60160041 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 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 8 8 8 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 15 16 16 16 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 27 27 27 28 28 29 29 30 30 30 31 31 32 32 33 33 34 35 35 35 36 36 37 37 38 38 38 39 40 40 40 41 41 42 42 43 43 44 44 45 45 46 9 16 18 27 18 19 25 14 19 22 25 30 72 9 11 12 47 10 48 13 14 18 12 49 50 51 52 15 53 54 17 19 21 55 17 20 56 57 23 24 58 25 59 60 26 61 62 63 64 65 66 67 68 28 29 69 70 71 31 33 32 73 35 74 75 34 36 34 76 37 77 78 38 79 80 39 81 39 82 40 83 84 85 41 86 87 42 43 44 88 45 89 46 90 46 91 92 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 9 1 10 8 48 2 1 10 9 13 14 18 1 1 15 13 19 21 55 1 1 16 1 20 17 56 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 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 14.1923 11.5263 12.7343 9.7942 8.9282 11.5263 8.0622 13.9202 13.2862 12.3923 14.0824 14.8558 11.5263 12.3923 10.6603 14.1923 13.2862 12.3923 10.6603 15.0564 9.7942 11.5263 15.9244 15.0526 8.9282 10.6603 11.5263 10.6603 9.7942 7.1962 9.7942 8.9282 11.5703 8.9282 6.3301 9.7782 11.5783 5.4641 10.6762 4.5981 3.732 2.866 3.732 2 2.866 2 14.2817 14.1219 13.4974 14.3862 15.3261 15.172 11.1278 11.9248 10.6603 14.7298 13.2791 14.5183 9.3957 10.1928 12.1369 11.7383 15.6164 16.4625 16.2323 15.6725 15.0502 14.4326 10.9063 11.5263 12.1463 8.0622 9.7942 7.5947 6.7976 8.3913 12.1036 8.3913 5.9316 6.7287 9.2377 12.1164 5.8626 5.0656 10.6738 4.1996 4.9966 2.866 4.269 1.4631 2.866 1.4631 -1.8054 -3.2846 -3.7243 -0.2846 -0.7846 -0.2846 -2.2846 -3.0927 -2.3193 -1.7846 -4.0794 -3.4456 -2.2846 -0.7846 -1.7846 -0.7638 -0.25 -2.7846 -0.7846 -0.2605 -2.2846 0.7154 -0.7571 0.7395 -1.7846 1.2154 -4.2846 2.2154 0.7154 -1.7846 2.7154 1.2154 2.7222 2.2154 -2.2846 3.7569 3.7638 -1.7846 4.2846 -2.2846 -1.7846 -2.2846 -0.7846 -1.7846 -0.2846 -0.7846 -2.5889 -2.4749 -4.2847 -4.6199 -3.8496 -2.9123 -2.7596 -2.7596 -2.4046 -1.0728 0.37 0.0474 -2.7596 -2.7596 0.6077 1.298 -1.2953 -1.0651 -0.219 0.7419 1.3595 0.7371 -4.2846 -4.9046 -4.2846 -2.9046 0.0954 -1.3097 -1.3097 0.9054 2.406 2.5254 -2.7596 -2.7596 4.0606 4.0717 -1.3097 -1.3097 4.9046 -2.7596 -2.7596 -2.9046 -0.4746 -2.0946 0.3354 -0.4746 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 15 16 26 26 28 28 29 31 31 32 33 36 37 41 41 42 43 44 45 48 18 21 20 28 29 31 33 32 34 36 34 37 39 39 42 43 44 45 46 46 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1110 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38000000000000000000000018000000000000003C60C1020000000000C15400001E00100000000F1CE198063208C3C00400880225D2580082000020020008888108048808243E80B11186300867F60088A8079DDFC2CF80000200001000000000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aR,5R,7S)-5-cyclopropyl-7-isopropyl-1-(1-naphthylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,4aR,5R,7S)-5-cyclopropyl-1-(1-naphthalenylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-7-propan-2-yl-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3<I>R</I>,4<I>a</I><I>R</I>,5<I>R</I>,7<I>S</I>)-5-cyclopropyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-7-propan-2-yl-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4<I>a</I>-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aR,5R,7S)-5-cyclopropyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-7-propan-2-yl-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aR,5R,7S)-5-cyclopropyl-1-(naphthalen-1-ylmethyl)-2-oxidanylidene-3-[2-oxidanylidene-2-(4-phenylbutylamino)ethyl]-7-propan-2-yl-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,4aR,5R,7S)-5-cyclopropyl-7-isopropyl-2-keto-3-[2-keto-2-(4-phenylbutylamino)ethyl]-1-(1-naphthylmethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C39H46N2O5/c1-26(2)33-23-34-39(38(44)45-3,36(46-33)29-19-20-29)24-31(22-35(42)40-21-10-9-14-27-12-5-4-6-13-27)37(43)41(34)25-30-17-11-16-28-15-7-8-18-32(28)30/h4-8,11-13,15-18,23,26,29,31,33,36H,9-10,14,19-22,24-25H2,1-3H3,(H,40,42)/t31-,33+,36+,39+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QQBTZVNIDLMGRZ-XPXFXHFKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 622.34067257 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C39H46N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 622.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1C=C2C(CC(C(=O)N2CC3=CC=CC4=CC=CC=C43)CC(=O)NCCCCC5=CC=CC=C5)(C(O1)C6CC6)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)[C@H]1C=C2[C@](C[C@@H](C(=O)N2CC3=CC=CC4=CC=CC=C43)CC(=O)NCCCCC5=CC=CC=C5)([C@H](O1)C6CC6)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 84.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 622.34067257 46 4 4 0 0 0 0 0 1 -1