159594 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 8 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 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 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 17 17 19 19 20 20 21 21 22 23 23 25 25 26 26 27 27 27 28 28 28 30 30 30 31 31 31 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 16 50 16 22 32 18 24 32 29 37 11 12 15 18 27 28 10 11 16 38 12 13 39 14 40 41 42 17 19 20 21 18 43 44 22 45 23 46 25 47 26 48 24 24 49 29 51 29 52 30 53 54 31 55 56 33 57 58 34 59 60 61 62 35 63 64 36 65 66 67 68 69 70 71 72 73 74 75 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 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 1 1 1 1 1 1 1 1 1 9 10 16 11 38 2 1 10 9 13 12 39 2 1 11 7 14 9 40 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 7.7702 6.076 11.6928 8.2414 11.6928 2.5878 7.0659 6.8402 7.235 8.1486 6.5659 8.044 9.0146 5.5714 6.6591 7.0271 9.8806 7.2469 9.0146 5.1646 4.9836 10.7466 9.8806 10.7466 4.1701 3.989 7.428 5.8457 3.5823 7.0212 5.4389 12.2765 7.609 4.4444 7.2023 4.0377 2 6.6361 8.6685 6.3437 8.664 8.1088 6.2284 6.1451 9.8806 8.4776 5.529 5.2357 9.8806 7.6413 3.9179 3.6246 7.8587 7.942 5.2441 5.8889 6.5906 6.5072 6.0405 5.3957 12.7373 12.7373 8.0397 8.123 3.8428 4.4876 7.7687 6.9501 6.6359 4.6041 3.7855 3.4713 2.5016 1.6356 1.4984 -4.3656 -4.0055 -2.5069 0.5089 -4.1163 -2.3933 -1.1092 1.5269 -2.7183 -2.3116 -1.9752 -1.3171 -2.8116 -2.0797 -0.1956 -3.6965 -2.3116 0.6134 -3.8116 -2.9933 -1.2707 -2.8116 -4.3116 -3.8116 -3.0978 -1.3752 2.336 1.6315 -2.2888 3.2495 2.545 -3.3116 4.0585 2.6495 4.9721 3.5631 -1.5843 -2.8788 -1.9739 -2.554 -1.3171 -0.7005 0.2504 -0.5423 -1.6916 -4.1216 -3.4949 -0.7043 -4.9316 -4.9721 -3.6642 -0.8736 1.89 2.6827 1.4815 1.013 3.6955 2.9028 2.695 3.1635 -3.7263 -2.8969 3.6125 4.4052 2.4996 2.031 5.2242 5.5385 4.7199 3.8153 4.1295 3.3109 -1.2199 -1.0827 -1.9487 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 10 11 13 13 14 14 17 19 20 21 22 23 25 26 16 13 14 17 19 20 21 22 23 25 26 24 24 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 734 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 1 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 00000371F07B3800000000000000000000000000000162400000306000000000000048014000001E00000800000D2CC19807320E83000600880221D218008208002020000888018E8C881D663A84B13BB4702A66C6118EA807BCD8F38EA0000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-3-pyrrolidinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>,3<I>R</I>,4<I>S</I>)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxidanylidene-ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-keto-ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MOTJMGVDPWRKOC-QPVYNBJUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 510.27298694 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H38N2O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 510.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCN(CCCC)C(=O)CN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 88.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 510.27298694 37 3 3 0 0 0 0 0 1 -1