70034456 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 17 8 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 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 4 5 6 6 7 7 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 20 21 21 21 22 22 23 23 23 24 24 24 25 25 26 26 28 28 28 29 29 30 31 32 33 33 34 34 34 35 35 35 37 38 38 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 31 14 15 20 40 20 41 19 29 76 30 42 27 36 43 37 44 36 16 18 19 23 27 59 19 21 45 17 22 46 20 47 48 18 25 26 29 27 49 50 30 33 24 36 51 28 52 53 31 54 32 55 34 35 56 57 58 37 32 60 38 61 62 63 64 65 66 67 39 39 68 69 70 71 72 73 74 75 77 78 79 80 81 82 83 84 85 1 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 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 14 2 19 21 45 1 1 15 2 17 22 46 1 1 23 13 36 24 51 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 12.3547 7.9339 9.7922 7.881 7.003 9.222 10.82 6.5 3 11.265 3 8.9088 5 7.5 8.9088 9.1313 9.6906 9.6906 7.9339 8.8366 6.5 9.1313 4.5 5 10.5846 10.5846 6 4.5 8.5418 10.0869 11.4907 11.4907 8.3983 5 3.5 3.5 10.3094 8.6208 9.5764 10.5252 7.1479 11.7755 2 11.4875 7.1701 8.3078 9.6256 8.5118 5.9174 6.6077 4.19 5.475 5.475 10.5774 10.5774 4.19 7.9901 8.1675 4.69 12.0264 7.8058 5.5369 5.31 4.4631 3.5 2.88 3.5 8.1663 9.7143 10.9469 10.9797 10.1035 6.7262 6.6934 7.5696 9.0393 11.9583 12.368 11.5928 2 1.38 2 12.092 11.6255 10.8831 1.3728 1.2496 -3.0001 -2.4106 -0.9177 -4.394 2.0616 2.0807 2.9467 4.0115 1.2147 -0.7748 1.2147 0.3486 1.4721 -1.7498 0.8486 -0.1514 -0.5523 -2.7054 0.3486 2.4471 2.0807 2.9467 1.3833 -0.686 1.2147 3.8128 -3.6609 2.7418 0.8695 -0.1722 3.1272 4.6788 3.8128 2.0807 3.7167 4.1022 4.3969 -2.3199 -3.0907 2.3564 2.9467 4.9864 0.8736 2.0732 -2.1241 -1.7266 0.1366 -0.2619 1.5438 2.5482 3.3452 2.0033 -1.306 4.3497 -3.3781 -4.1552 0.6777 -0.4842 2.9445 4.3688 5.2157 4.9888 4.4328 3.8128 3.1928 4.5239 5.0014 -2.7744 -1.8982 -1.8654 -2.6362 -3.5124 -3.5452 -4.9864 1.7639 2.5391 2.9489 3.5667 2.9467 2.3267 4.8485 5.5909 5.1244 5 5 8 8 8 8 8 5 8 8 8 8 8 8 8 14 15 17 17 18 22 22 23 25 26 30 31 33 37 38 21 46 18 25 26 30 33 13 31 32 37 32 38 39 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 950 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 2 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 00000371F07B3C00040000000000000000000000000000000000306000000580000000014000001E02100800000D3EE1982632CE83C00600880225D25802820800212700088881CEEE881F3736C5B3BFA7702A67F611DBE807DDD0F30E00004120000A40000000824000148000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethoxy-propyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methyl-pentanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethoxypropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino]-4-methylpentanoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (2<I>R</I>)-2-[[2-[(3<I>R</I>,5<I>S</I>)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethoxypropyl)-2-oxo-5<I>H</I>-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylpentanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethoxypropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylpentanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (2R)-2-[2-[(3R,5S)-7-chloranyl-1-(2,2-dimethoxy-3-oxidanyl-propyl)-5-(2,3-dimethoxyphenyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoylamino]-4-methyl-pentanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethoxy-propyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methyl-valeric acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H41ClN2O10/c1-18(2)13-22(30(38)41-5)33-26(36)15-25-29(37)34(16-31(17-35,42-6)43-7)23-12-11-19(32)14-21(23)27(44-25)20-9-8-10-24(39-3)28(20)40-4/h8-12,14,18,22,25,27,35H,13,15-17H2,1-7H3,(H,33,36)/t22-,25-,27-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GJAYODDNNIOJBH-AVPJRLCVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 636.2449732 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H41ClN2O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 637.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)OC)NC(=O)CC1C(=O)N(C2=C(C=C(C=C2)Cl)C(O1)C3=C(C(=CC=C3)OC)OC)CC(CO)(OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C[C@H](C(=O)OC)NC(=O)C[C@@H]1C(=O)N(C2=C(C=C(C=C2)Cl)[C@H](O1)C3=C(C(=CC=C3)OC)OC)CC(CO)(OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 142 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 636.2449732 44 3 3 0 0 0 0 0 1 -1