70036696 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 17 8 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 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 9 10 11 11 11 12 12 12 13 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 23 23 23 24 24 25 25 26 26 27 27 29 31 31 32 33 33 34 35 35 36 37 37 38 38 39 39 39 40 40 41 41 41 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 28 16 18 17 66 22 29 39 30 32 43 36 44 48 91 48 14 15 22 30 35 69 14 17 19 20 49 50 21 25 22 23 51 52 53 21 24 54 55 56 57 58 59 60 26 30 61 62 29 31 27 63 28 64 28 65 32 33 67 34 34 68 70 36 37 40 38 71 41 42 72 73 74 42 75 45 76 77 78 79 80 81 46 47 82 48 83 84 85 86 87 88 89 90 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 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 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 2 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 16 2 22 23 51 1 1 18 2 21 24 54 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 14.9747 10.5539 11.842 9.9304 13.44 9.12 13.885 8.62 2.62 2.62 11.5288 7.62 11.4566 11.7513 12.3106 10.12 11.1618 11.5288 12.4122 10.501 12.3106 10.5539 9.12 11.7513 13.2046 13.2046 14.1107 14.1107 12.7069 8.62 11.0183 12.9294 11.2408 12.1964 7.12 7.62 6.12 5.62 14.3955 7.12 4.62 6.12 14.1075 9.12 4.12 8.62 10.12 3.12 12.2456 11.1318 9.7901 10.6101 10.7875 10.9278 12.2295 13.0047 12.5949 10.6838 9.9086 10.3183 8.5374 9.2277 13.1974 13.1974 14.6464 11.6593 10.4258 10.7863 7.31 12.3343 5.81 14.5783 14.988 14.2128 7.43 4.0374 4.7277 5.81 14.712 14.2455 13.5031 9.43 4.7026 4.0123 9.1569 8.31 8.0831 10.12 10.74 10.12 2 1.3728 1.2496 -4.394 -1.3342 2.0616 2.0807 4.0115 2.9467 4.6788 2.9467 -0.7748 1.2147 -2.7054 -1.7498 -0.1514 0.3486 -3.6609 1.4721 -3.0001 -2.4106 0.8486 -0.5523 0.3486 2.4471 -0.686 1.3833 -0.1722 0.8695 2.7418 1.2147 3.1272 3.7167 4.1022 4.3969 2.0807 2.9467 2.0807 2.9467 2.3564 3.8128 2.9467 3.8128 4.9864 3.8128 3.8128 4.6788 3.8128 3.8128 -2.1241 -1.7266 0.8736 -3.3781 -4.1552 2.0732 -3.5925 -3.1828 -2.4076 -1.8181 -2.2278 -3.003 0.1366 -0.2619 -1.306 2.0033 -0.4842 -4.9864 2.9445 4.5239 0.6777 5.0014 1.5438 1.7639 2.5391 2.9489 4.3497 2.7347 2.3361 4.3497 4.8485 5.5909 5.1244 3.2758 4.0248 4.4233 4.9888 5.2157 4.3688 3.1928 3.8128 4.4328 4.6788 8 8 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 18 21 24 24 25 26 27 29 31 32 33 35 35 36 37 38 40 21 25 23 54 26 29 31 27 28 28 32 33 34 34 36 37 40 38 42 42 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1080 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3C000400000000000000000000000000000000003060C0000580000000015000001E02100800000E1EE1982632CE83C00600880225D258028208002127000888014FEE880F3736C5B39F87782AE7F611DAE807DDD8F38E20004160000A5000400082C00014A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethyl-propyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-isopropoxy-phenyl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino]-4-propan-2-yloxyphenyl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-[[2-[(3<I>R</I>,5<I>S</I>)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5<I>H</I>-4,1-benzoxazepin-3-yl]acetyl]amino]-4-propan-2-yloxyphenyl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-propan-2-yloxyphenyl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-[2-[(3R,5S)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethyl-3-oxidanyl-propyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoylamino]-4-propan-2-yloxy-phenyl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethyl-propyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-isopropoxy-phenyl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C36H43ClN2O9/c1-21(2)47-28-14-10-22(11-15-32(42)43)16-26(28)38-31(41)18-30-35(44)39(19-36(3,4)20-40)27-13-12-23(37)17-25(27)33(48-30)24-8-7-9-29(45-5)34(24)46-6/h7-10,12-14,16-17,21,30,33,40H,11,15,18-20H2,1-6H3,(H,38,41)(H,42,43)/t30-,33-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IAOYWVZOOKFZIV-LXANVCGNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 682.2657086 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H43ClN2O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 683.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)OC1=C(C=C(C=C1)CCC(=O)O)NC(=O)CC2C(=O)N(C3=C(C=C(C=C3)Cl)C(O2)C4=C(C(=CC=C4)OC)OC)CC(C)(C)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)OC1=C(C=C(C=C1)CCC(=O)O)NC(=O)C[C@@H]2C(=O)N(C3=C(C=C(C=C3)Cl)[C@H](O2)C4=C(C(=CC=C4)OC)OC)CC(C)(C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 144 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 682.2657086 48 2 2 0 0 0 0 0 1 -1