53383622 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 16 8 8 8 8 8 8 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 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 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 13 14 15 15 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 27 29 29 29 30 30 30 31 31 32 32 33 34 34 34 35 35 35 14 24 16 29 17 30 16 17 23 34 28 35 10 11 13 10 12 16 17 14 36 12 15 37 38 39 18 40 41 19 20 21 23 27 22 42 25 43 26 44 24 45 31 46 28 47 28 48 32 49 50 51 52 53 54 55 33 56 33 57 58 59 60 61 62 63 64 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 10 8 9 14 36 1 1 11 8 15 12 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 4.6067 8.8887 6.6945 8.8147 8.0605 3.5961 6.6945 5.8855 7.1945 6.1945 6.6945 7.5035 4.9344 5.6067 6.6945 8.1456 7.1945 3.9563 5.9158 7.5605 5.8285 5.1067 3.2872 4.2977 7.5605 5.8285 3.6473 6.6945 9.8398 7.1945 2.309 2.6691 2 2.927 7.5605 5.355 6.1421 7.8135 8.0699 4.6059 4.902 6.5054 8.0975 5.2916 5.1067 3.7081 8.0975 5.2916 4.0621 10.0314 10.4294 9.6482 7.7314 7.5045 6.6576 1.8942 2.4775 1.3936 2.4662 2.5121 3.3878 7.2505 8.0975 7.8705 2.4624 1.2933 3.5194 2.7056 3.1534 -1.0929 -3.8854 0.7023 1.6534 1.6534 0.1146 0.7023 0.3933 2.4624 -0.8854 1.9624 2.6534 0.6012 3.4135 -1.3854 -1.3854 4.0012 -0.1419 3.4135 -2.3854 -2.3854 1.5523 -2.8854 1.6023 4.3854 0.066 1.7602 1.0171 -1.8361 -4.3854 1.5204 -0.1669 0.1654 0.9545 -0.1325 1.0125 3.6051 -1.0754 -1.0754 4.6212 3.6051 -2.6954 -2.6954 2.013 1.0126 1.7939 2.192 4.0754 4.9224 4.6954 -0.3947 2.3499 1.146 -1.4212 -2.2968 -2.2509 -4.9224 -4.6954 -3.8485 8 8 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 10 11 14 15 15 18 18 19 20 21 22 23 25 26 27 31 32 14 24 36 15 19 20 21 23 27 22 25 26 24 31 28 28 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 711 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371E07A380040000000000000000000000000016240000030600000000000000001D000001E04000000000E2CC5D806B20F830004088C0220D208008308802028104888190E0C880C263EACB11B84302867E011A8A807BCD8F38F20000000000800004000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (2S,5R)-5-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-(2-thienyl)pyrrolidine-3,3-dicarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R)-5-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-thiophen-2-ylpyrrolidine-3,3-dicarboxylic acid dimethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (2<I>S</I>,5<I>R</I>)-5-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-thiophen-2-ylpyrrolidine-3,3-dicarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (2S,5R)-5-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-thiophen-2-ylpyrrolidine-3,3-dicarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (2S,5R)-5-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-thiophen-2-yl-pyrrolidine-3,3-dicarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R)-5-(4-methoxyphenyl)-1-o-anisyl-2-(2-thienyl)pyrrolidine-3,3-dicarboxylic acid dimethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H29NO6S/c1-31-20-13-11-18(12-14-20)21-16-27(25(29)33-3,26(30)34-4)24(23-10-7-15-35-23)28(21)17-19-8-5-6-9-22(19)32-2/h5-15,21,24H,16-17H2,1-4H3/t21-,24-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DRNBDEQFZDYPHR-ZJSXRUAMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.17155882 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H29NO6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2CC(C(N2CC3=CC=CC=C3OC)C4=CC=CS4)(C(=O)OC)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)[C@H]2CC([C@H](N2CC3=CC=CC=C3OC)C4=CC=CS4)(C(=O)OC)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 103 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.17155882 35 2 2 0 0 0 0 0 1 -1