44201473 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 9 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 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 7 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 17 19 19 19 21 21 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 38 39 39 40 40 41 41 42 42 43 43 44 44 45 37 13 16 16 18 20 32 87 15 18 61 20 23 24 11 12 16 46 14 17 18 47 19 48 49 21 50 51 15 22 52 20 53 54 55 56 25 57 58 30 59 60 26 27 28 29 31 62 63 32 64 65 41 66 33 67 34 68 35 69 36 70 42 71 39 40 72 73 37 74 37 75 38 76 38 77 80 43 78 44 79 81 82 83 84 45 85 45 86 88 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 9 11 12 16 46 1 1 10 14 17 18 47 1 1 13 2 22 15 52 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 6.3301 8.0622 6.3301 5.4641 6.3301 2.866 7.1962 4.5981 7.1962 6.3301 8.0622 6.3301 8.0622 5.4641 7.1962 7.1962 7.1962 6.3301 8.9282 5.4641 6.3301 8.9282 4.5981 3.732 7.1962 7.1962 5.4641 8.9282 9.7942 9.7942 3.732 3.732 7.1962 5.4641 9.7942 10.6603 6.3301 10.6603 2.866 3.732 8.0622 10.6603 2 2.866 2 7.7331 6.8671 7.6636 8.4607 6.1181 5.7196 7.5252 4.8535 5.252 6.5856 6.9841 7.4082 7.8067 9.3267 8.5297 7.7331 5.2087 4.8101 3.52 3.1215 6.6592 7.7331 4.9272 8.3913 9.7942 9.7942 3.9441 4.3426 7.7331 4.9272 9.7942 11.1972 2.866 4.269 11.1972 8.5991 8.0622 11.1972 10.6603 1.4631 2.866 2.3291 1.4631 -7.5 -1.5 -1.5 1 4.5 2.5 1 4.5 -3 2.5 -3.5 -3.5 -0.5 3 0 -2 3 1.5 -3 4 -4.5 0 5.5 4 4 -5 -5 1 -0.5 -3.5 6 3 -6 -6 1.5 -0 -6.5 1 5.5 7 4.5 -3 6 7.5 7 -2.69 2.81 -3.975 -3.975 -2.9174 -3.6077 -0.81 3.1077 2.4174 0.1077 -0.5826 2.4174 3.1077 -2.525 -2.525 1.31 5.3923 6.0826 4.5826 3.8923 4.31 -4.69 -4.69 1.31 -1.12 -4.12 2.4174 3.1077 -6.31 -6.31 2.12 -0.31 4.88 7.31 1.31 4.19 5.12 -3.31 -2.38 5.69 8.12 2.81 7.31 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 13 21 21 22 22 26 27 28 29 31 31 33 34 35 36 39 40 43 44 11 14 2 26 27 28 29 33 34 35 36 39 40 37 37 38 38 43 44 45 45 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 909 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F39000000000000000000000000000000000000003060C0000000000000015000001F00100800000D14E1980E300883C00600880221D21800820000200000088881080C880A363280B11987300864D60198A8079DC8E08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxo-ethyl]pent-4-enoyl]amino]-1-phenyl-ethyl] (2S)-2-[(4-fluorophenyl)methyl]hex-5-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[(4-fluorophenyl)methyl]-5-hexenoic acid [(1S)-2-[[(2R)-2-[2-[2-hydroxyethyl-(phenylmethyl)amino]-2-oxoethyl]-1-oxopent-4-enyl]amino]-1-phenylethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1<I>S</I>)-2-[[(2<I>R</I>)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2<I>S</I>)-2-[(4-fluorophenyl)methyl]hex-5-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2S)-2-[(4-fluorophenyl)methyl]hex-5-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S)-2-[[(2R)-2-[2-[2-hydroxyethyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]pent-4-enoyl]amino]-1-phenyl-ethyl] (2S)-2-[(4-fluorophenyl)methyl]hex-5-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-(4-fluorobenzyl)hex-5-enoic acid [(1S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-keto-ethyl]pent-4-enoyl]amino]-1-phenyl-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C37H43FN2O5/c1-3-5-15-32(24-28-18-20-33(38)21-19-28)37(44)45-34(30-16-10-7-11-17-30)26-39-36(43)31(12-4-2)25-35(42)40(22-23-41)27-29-13-8-6-9-14-29/h3-4,6-11,13-14,16-21,31-32,34,41H,1-2,5,12,15,22-27H2,(H,39,43)/t31-,32+,34-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NOPBTFLPWKCWON-HWIYEDSRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 614.31560064 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C37H43FN2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 614.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCCC(CC1=CC=C(C=C1)F)C(=O)OC(CNC(=O)C(CC=C)CC(=O)N(CCO)CC2=CC=CC=C2)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCC[C@@H](CC1=CC=C(C=C1)F)C(=O)O[C@H](CNC(=O)[C@H](CC=C)CC(=O)N(CCO)CC2=CC=CC=C2)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 95.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 614.31560064 45 3 3 0 0 0 0 0 1 -1