56967341 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 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 7 8 8 9 9 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 23 23 24 24 24 25 25 25 26 26 26 27 28 28 28 29 29 29 30 30 31 31 31 32 32 32 33 33 33 35 35 35 36 36 37 37 37 39 39 39 40 40 40 41 41 41 42 42 43 43 44 44 44 45 45 45 47 47 47 48 48 48 49 49 50 50 51 51 52 52 53 53 54 55 55 56 56 57 57 58 58 59 60 60 60 61 61 61 62 62 62 20 21 22 27 34 38 51 52 46 60 127 63 128 63 64 129 65 130 64 65 23 27 75 30 34 85 32 38 90 37 46 102 45 47 48 21 22 24 66 67 23 25 68 69 70 71 26 72 73 28 29 74 30 76 77 78 79 80 81 31 82 36 83 84 33 34 86 35 87 88 39 40 89 42 43 38 41 91 92 93 94 95 96 97 44 98 99 49 100 50 101 53 103 104 46 105 106 51 107 108 52 109 110 54 111 54 112 113 114 115 116 55 56 117 57 118 58 119 59 120 59 121 122 61 62 63 64 123 124 65 125 126 1 1 2 2 2 2 1 1 2 1 1 1 1 2 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 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 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 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 20 1 22 21 24 2 1 23 15 25 22 68 2 1 30 16 31 27 82 2 1 32 17 33 34 86 1 1 37 18 41 38 91 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 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 3.001 4.8671 4.8671 5.7331 8.3312 9.1972 7.4651 15.4428 16.6748 15.8088 13.2107 12.9428 14.9428 12.9428 3.135 4.8671 6.5991 8.3312 9.1972 4.001 3.501 4.001 3.135 4.8671 2.269 1.403 4.001 0.5369 1.403 4.001 3.135 6.5991 7.4651 5.7331 7.4651 3.135 7.4651 7.4651 8.3312 6.5991 6.5991 4.001 2.269 6.5991 9.1972 8.3312 10.0632 8.3312 4.001 2.269 10.0632 8.3312 5.7331 3.135 4.8671 5.7331 4.001 4.8671 4.001 14.9428 14.0768 14.4428 15.8088 14.0768 13.4428 3.976 3.0261 2.5981 5.1771 5.404 4.5571 2.6675 1.8705 0.866 2.5981 0.8469 0 0.2269 0.783 1.403 2.023 4.538 2.923 2.5244 4.8671 7.136 7.6772 8.0757 8.0021 6.0622 8.0021 8.6412 8.8681 8.0212 6.9091 6.0622 6.2891 6.3871 5.9885 4.538 1.732 8.8681 6.8112 7.2097 9.8078 9.4092 10.6738 10.2753 8.1191 7.7206 4.538 1.732 10.2753 10.6738 7.7206 8.1191 3.135 4.8671 6.27 3.4641 4.8671 3.4641 13.8647 13.4662 15.0254 14.3351 15.1328 17.2118 12.6738 13.2528 12.0826 10.5826 9.5826 9.0826 6.5826 0.0826 3.0826 5.6731 6.5391 8.0391 4.5391 8.2711 4.5391 6.5391 9.5826 7.5826 6.5826 4.5826 2.0826 12.0826 12.9486 11.0826 10.5826 12.5826 11.0826 10.5826 9.0826 11.0826 9.5826 8.0826 7.5826 7.5826 8.0826 8.0826 9.0826 6.5826 5.0826 6.0826 9.5826 9.5826 4.5826 6.0826 6.0826 3.5826 3.0826 3.5826 1.5826 1.5826 5.0826 5.0826 0.5826 0.5826 3.0826 4.5826 3.5826 2.0826 3.0826 1.5826 2.0826 6.5391 6.0391 7.4051 7.0391 5.0391 7.4051 13.3472 13.3472 10.2726 12.0457 12.8926 13.1195 11.5576 11.5576 10.2726 9.2726 11.6195 11.3926 10.5457 9.5826 8.9626 9.5826 8.3926 8.1652 7.475 6.9626 7.2726 7.5 8.1903 8.7726 6.2726 5.3926 9.0457 9.8926 10.1195 10.1195 9.8926 9.0457 5.1652 4.475 6.3926 6.3926 4.8926 3 3.6903 2.975 3.6652 1.475 2.1652 2.1652 1.475 4.7726 4.7726 0 0.6903 0.6903 0 3.9626 4.2026 1.7726 3.3926 0.9626 1.7726 6.6217 5.9314 7.6172 8.0157 5.1361 6.8491 4.8491 8.8081 5 5 5 6 8 8 5 8 8 8 8 8 8 8 8 8 8 20 23 30 32 36 36 37 42 43 49 50 53 53 55 56 57 58 24 15 16 17 42 43 18 49 50 54 54 55 56 57 58 59 59 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1410 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 25 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBC000000000000000000000012000000000000003C6080000000000000014000001E00100800000D6CE19806320883C006008802A1D21802020000200000088881C800880B603680913597600027B600998807FBEEF08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(1S)-1-benzyl-2-[[(1S)-3-methyl-1-[(2R)-2-methyloxirane-2-carbonyl]butyl]amino]-2-oxo-ethyl]-4-methyl-2-[[(2S)-2-[(2-morpholinoacetyl)amino]-4-phenyl-butanoyl]amino]pentanamide;citric acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-hydroxypropane-1,2,3-tricarboxylic acid;(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyl-2-oxiranyl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-morpholinyl)-1-oxoethyl]amino]-1-oxo-4-phenylbutyl]amino]pentanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-hydroxypropane-1,2,3-tricarboxylic acid;(2<I>S</I>)-4-methyl-<I>N</I>-[(2<I>S</I>)-1-[[(2<I>S</I>)-4-methyl-1-[(2<I>R</I>)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2<I>S</I>)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-hydroxypropane-1,2,3-tricarboxylic acid;(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-2-[[(2S)-2-(2-morpholin-4-ylethanoylamino)-4-phenyl-butanoyl]amino]pentanamide;2-oxidanylpropane-1,2,3-tricarboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(1S)-1-benzyl-2-keto-2-[[(1S)-3-methyl-1-[(2R)-2-methyloxirane-2-carbonyl]butyl]amino]ethyl]-4-methyl-2-[[(2S)-2-[(2-morpholinoacetyl)amino]-4-phenyl-butanoyl]amino]valeramide;citric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C40H57N5O7.C6H8O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t31-,32-,33-,34-,40+;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OUXUPCLWOOTREC-LOSRFJHHSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 911.45280176 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C46H65N5O14 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 912.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)C1(CO1)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C(CCC3=CC=CC=C3)NC(=O)CN4CCOCC4.C(C(=O)O)C(CC(=O)O)(C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C[C@@H](C(=O)[C@]1(CO1)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC3=CC=CC=C3)NC(=O)CN4CCOCC4.C(C(=O)O)C(CC(=O)O)(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 291 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 911.45280176 65 5 5 0 0 0 0 0 2 -1