23351730 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 8 8 8 8 8 8 8 7 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 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 1 2 2 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 23 23 23 24 24 24 25 25 26 26 26 27 27 27 28 28 30 31 31 31 32 32 33 33 34 34 35 35 36 36 36 37 37 37 38 38 38 39 39 40 41 41 42 43 43 44 44 45 45 46 46 47 47 48 49 50 50 50 50 51 51 51 52 52 52 53 53 54 54 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 64 65 66 66 19 90 25 102 22 29 55 63 66 64 66 14 16 17 15 18 24 23 29 88 22 31 89 42 48 53 54 55 15 22 67 68 69 18 70 71 19 72 73 74 75 20 76 21 77 78 26 29 79 25 28 80 32 81 82 27 83 33 84 85 30 86 87 30 34 35 36 37 38 41 42 43 44 39 91 40 92 93 94 95 96 97 98 99 100 101 40 103 104 45 105 106 46 107 47 108 48 109 49 110 49 111 112 113 51 52 114 115 53 116 117 54 118 119 120 121 122 123 56 57 124 58 125 59 126 60 127 61 62 63 128 65 129 64 65 130 131 132 1 1 1 1 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 14 8 15 22 67 1 1 19 1 20 17 76 2 1 21 20 29 26 79 2 1 23 10 28 25 80 2 1 25 2 23 27 83 1 1 56 55 124 57 125 58 2 1 58 57 126 59 127 60 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 6.1507 4.7988 8.7291 5.1722 3.7024 10.7108 10.7108 8.1077 9.4434 3.5259 10.3754 8.5114 2.8364 9.0862 9.7541 7.7971 7.4399 8.4649 6.4614 5.7935 4.815 9.3969 3.2152 10.1113 3.7988 4.1472 3.2152 2.269 4.5044 2.269 11.0433 9.8006 4.4579 1.403 1.403 11.7111 11.7876 10.299 0.5369 0.5369 10.4684 8.8221 5.4364 3.79 10.1578 5.747 4.1007 9.1793 5.0792 1.1043 1.1043 1.9704 1.9704 2.8364 3.7024 4.5684 5.4344 6.3005 7.1665 8.0325 8.8986 8.0325 9.7646 9.7646 8.8986 11.2944 8.6722 10.301 10.1366 7.2502 7.4145 7.9662 7.2086 7.9386 8.6962 6.8754 6.3199 5.5623 5.2291 3.8277 10.6582 10.4938 4.0805 3.6003 3.7646 2.9642 3.7526 3.1118 10.568 6.5648 1.403 1.403 11.2496 12.1252 12.1726 12.2016 12.249 11.3735 9.8849 9.8375 10.713 5.1088 0 0 11.0751 8.408 5.8504 3.1833 10.5718 6.3537 3.6866 8.9867 5.2718 0.4937 0.8923 0.8923 0.4937 1.5718 2.3689 2.3689 1.5718 3.0484 3.447 4.5684 5.4344 6.3005 7.1665 8.8986 7.4956 8.8986 11.7553 11.7553 5.2614 3.838 7.5748 5.0551 16.5538 15.3586 13.7491 5.6738 4.1852 5.5932 7.0368 1.3336 15.0538 5.88 5.1357 4.7233 6.4181 3.979 6.2119 6.9562 6.75 6.8305 4.6427 3.4409 3.838 7.4943 3.0332 4.338 5.7994 3.338 6.2924 2.4904 8.4448 4.838 2.838 5.5481 6.9603 5.6246 4.338 3.338 1.7461 2.2841 8.651 9.1891 0.7955 9.6015 10.1396 0.5893 10.3458 14.0538 15.0538 13.5538 15.5538 14.0538 15.5538 15.0538 15.5538 15.0538 15.5538 15.0538 15.5538 14.0538 15.0538 14.0538 13.5538 14.5538 6.3415 4.8437 5.6236 5.0153 4.2354 6.7457 6.9934 3.6513 3.4037 5.7504 7.2838 7.5314 6.2885 4.7389 3.1489 3.9288 3.2857 7.7863 7.0064 2.4663 2.724 6.0547 7.6261 4.7999 5.458 2.218 5.1341 5.0867 5.9622 6.4988 7.3744 7.4218 6.0861 5.2105 5.1631 3.301 4.648 3.028 1.8739 2.7456 8.1895 9.0612 0.3341 9.7294 10.6011 0 10.9351 14.1615 13.4712 15.6364 14.9462 13.0789 13.0789 16.0288 16.0288 13.4712 14.1615 14.4338 16.1738 14.4338 16.1738 16.1738 13.7438 12.9338 14.1391 14.9686 8 8 6 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 14 19 21 23 25 28 28 30 32 32 33 33 34 35 39 41 43 44 45 46 47 60 60 61 62 63 64 42 48 22 1 20 10 2 30 34 35 41 42 43 44 39 40 40 45 46 47 48 49 49 61 62 63 65 64 65 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1360 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB8000000000000000000000000000001A20000003C78F102000000006801D400001E00100800000DBCE19A073E8E93C81600A8023177540082882031222008D8A1BEECD81F76FAC4F1BBB4702A64D611DEE987BAD9F28EA0000100001040004000020000208000A00009080000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)penta-2,4-dien-1-one;(2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-N-tert-butyl-4-(3-pyridylmethyl)piperazine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-1-penta-2,4-dienone;(2S)-N-tert-butyl-1-[(2S,4S)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(phenylmethyl)pentyl]-4-(3-pyridinylmethyl)-2-piperazinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>E</I>,4<I>E</I>)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2<I>S</I>)-1-[(2<I>S</I>,4<I>S</I>)-4-benzyl-2-hydroxy-5-[[(1<I>S</I>,2<I>R</I>)-2-hydroxy-2,3-dihydro-1<I>H</I>-inden-1-yl]amino]-5-oxopentyl]-<I>N</I>-<I>tert</I>-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-yl-penta-2,4-dien-1-one;(2S)-N-tert-butyl-1-[(2S,4S)-2-oxidanyl-5-[[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]amino]-5-oxidanylidene-4-(phenylmethyl)pentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidino-penta-2,4-dien-1-one;(2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-5-keto-pentyl]-N-tert-butyl-4-(3-pyridylmethyl)piperazine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C36H47N5O4.C17H19NO3/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43;19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45);2-3,6-9,12H,1,4-5,10-11,13H2/b;6-2+,7-3+/t28-,29-,31-,32+,33-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RHKBNCVFBZUVTD-MZGKLDMISA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 898.49929847 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C53H66N6O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 899.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CN=CC=C5.C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CN=CC=C5.C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 157 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 898.49929847 66 5 5 0 2 2 0 0 2 -1