70036525 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 17 8 8 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 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 2 2 3 3 4 5 5 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 24 25 25 26 26 27 27 28 28 31 32 32 33 34 34 35 36 36 36 37 37 38 38 38 39 39 40 40 41 41 41 42 42 42 43 44 45 45 45 46 46 46 48 48 48 49 49 49 29 21 23 16 69 18 31 38 30 33 41 47 48 47 13 17 18 30 36 73 13 14 15 16 50 51 19 52 53 20 54 55 56 57 22 25 21 58 59 60 61 62 63 24 64 23 27 26 65 30 66 67 28 68 31 32 29 70 29 71 33 34 72 35 35 74 75 37 76 77 39 40 78 79 80 43 81 44 82 83 84 85 43 44 45 86 87 46 88 89 47 90 91 49 92 93 94 95 96 1 1 1 1 1 2 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 21 2 18 24 64 1 1 23 2 22 26 65 1 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 17.3547 12.9339 14.222 12.003 15.82 11.5 16.265 3.5 3.5 13.9088 10 13.8366 14.1313 14.7922 12.881 13.5418 14.6906 12.9339 15.5252 12.1479 12.5 14.6906 13.9088 11.5 15.5846 14.1313 15.5846 16.4907 16.4907 11 15.0869 13.3983 15.3094 13.6208 14.5764 9.5 8.5 16.7755 8 8 16.4875 6.5 7 7 5.5 5 4 2.5 2 14.6256 13.5118 14.5094 15.2865 13.1639 12.3868 12.9901 13.1675 15.9469 15.9797 15.1035 11.7262 11.6934 12.5696 12.1701 13.3078 10.9174 11.6077 15.5774 14.0393 15.5774 17.0264 12.8058 9.69 13.1663 14.7143 10.0826 9.3923 16.9583 17.368 16.5928 8.31 8.31 17.092 16.6255 15.8831 6.69 6.69 4.9174 5.6077 5.5826 4.8923 1.9174 2.6077 2.5369 1.69 1.4631 1.3728 1.2496 -4.394 -0.9177 2.0616 2.0807 4.0115 3.8128 2.0807 -0.7748 1.2147 -2.7054 -1.7498 -3.0001 -2.4106 -3.6609 -0.1514 -0.5523 -2.3199 -3.0907 0.3486 0.8486 1.4721 0.3486 -0.686 2.4471 1.3833 -0.1722 0.8695 1.2147 2.7418 3.1272 3.7167 4.1022 4.3969 2.0807 2.0807 2.3564 2.9467 1.2147 4.9864 2.0807 2.9467 1.2147 2.0807 2.9467 2.9467 3.8128 4.6788 -2.1241 -1.7266 -3.5518 -3.3744 -1.8589 -2.0362 -3.3781 -4.1552 -2.7744 -1.8982 -1.8654 -2.6362 -3.5124 -3.5452 0.8736 2.0732 0.1366 -0.2619 -1.306 -4.9864 2.0033 -0.4842 2.9445 0.6777 4.5239 5.0014 2.2928 2.6913 1.7639 2.5391 2.9489 3.4837 0.6777 4.8485 5.5909 5.1244 3.4837 0.6777 1.8686 1.4701 3.1588 3.5573 3.6007 3.2022 4.9888 5.2157 4.3688 8 8 5 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 17 17 21 22 23 25 26 26 27 28 31 32 33 34 37 37 39 40 42 42 22 25 24 27 65 28 31 32 29 29 33 34 35 35 39 40 43 44 43 44 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1050 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3C000400000000000000000000000000000000003060C0000580000000015000001E02100800000E1EE1982632CE83C00600880225D258028208002127000888814EEE880F3736C5B39F87702A67F611DAE807DDD8F38F40004120000A40008000824000148000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-[4-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[2-ethyl-2-(hydroxymethyl)butyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]methyl]phenyl]propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[2-ethyl-2-(hydroxymethyl)butyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino]methyl]phenyl]propanoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-[4-[[[2-[(3<I>R</I>,5<I>S</I>)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[2-ethyl-2-(hydroxymethyl)butyl]-2-oxo-5<I>H</I>-4,1-benzoxazepin-3-yl]acetyl]amino]methyl]phenyl]propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-[4-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[2-ethyl-2-(hydroxymethyl)butyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]methyl]phenyl]propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-[4-[[2-[(3R,5S)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-[2-ethyl-2-(hydroxymethyl)butyl]-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoylamino]methyl]phenyl]propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2-ethyl-2-methylol-butyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]amino]methyl]phenyl]propionic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C38H47ClN2O8/c1-6-38(7-2,24-42)23-41-30-18-17-27(39)20-29(30)35(28-10-9-11-31(46-4)36(28)47-5)49-32(37(41)45)21-33(43)40-22-26-14-12-25(13-15-26)16-19-34(44)48-8-3/h9-15,17-18,20,32,35,42H,6-8,16,19,21-24H2,1-5H3,(H,40,43)/t32-,35-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 APITYHWJJVYUMX-FHPVIJFVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 694.3020942 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C38H47ClN2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 695.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(CC)(CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)NCC3=CC=C(C=C3)CCC(=O)OCC)C4=C(C(=CC=C4)OC)OC)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(CC)(CN1C2=C(C=C(C=C2)Cl)[C@H](O[C@@H](C1=O)CC(=O)NCC3=CC=C(C=C3)CCC(=O)OCC)C4=C(C(=CC=C4)OC)OC)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 124 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 694.3020942 49 2 2 0 0 0 0 0 1 -1