70036052 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 17 16 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 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 8 8 9 9 10 11 11 11 12 12 12 13 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 28 28 30 31 31 32 32 32 33 34 34 35 35 35 36 38 38 39 39 39 40 40 40 41 41 41 42 42 42 29 38 42 15 17 18 60 20 30 39 27 33 40 37 41 37 14 16 20 27 32 62 14 18 21 22 43 44 20 23 45 19 25 19 24 46 47 48 26 49 50 51 52 53 54 27 55 56 30 31 28 57 29 58 29 59 33 34 61 35 37 63 36 36 64 38 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 1 1 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 2 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 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 3 20 23 45 1 1 17 3 24 19 46 2 1 32 12 37 35 63 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 12.3547 5 7.9339 9.222 7.3104 10.82 6.5 11.265 3 3 8.9088 5 8.8366 9.1313 7.5 9.6906 8.9088 8.5418 9.6906 7.9339 9.7922 7.881 6.5 9.1313 10.5846 10.5846 6 11.4907 11.4907 10.0869 8.3983 4.5 10.3094 8.6208 5 9.5764 3.5 4.5 11.7755 11.4875 2 4.5 9.6256 8.5118 7.1701 8.3078 7.9901 8.1675 9.6095 10.3847 9.9749 8.0638 7.2886 7.6983 5.9174 6.6077 10.5774 10.5774 12.0264 9.0393 7.8058 4.69 4.19 8.1663 5.475 5.475 9.7143 4.025 4.025 11.9583 12.368 11.5928 12.092 11.6255 10.8831 2 1.38 2 5.0369 4.19 3.9631 1.0936 4.3996 0.9704 -4.6732 -1.6133 1.7825 1.8015 3.7323 2.6675 0.9355 -1.054 0.9355 -2.9845 -2.029 0.0695 -0.4305 1.193 -3.9401 0.5695 -0.8315 -3.2792 -2.6898 0.0695 2.1679 -0.9652 1.1041 0.9355 -0.4514 0.5903 2.4626 2.8481 1.8015 3.4376 3.823 2.6675 4.1177 1.8015 3.5336 2.0772 4.7072 2.6675 5.2656 -2.4033 -2.0058 0.5944 1.794 -3.6573 -4.4343 -3.8717 -3.462 -2.6868 -2.0973 -2.507 -3.2822 -0.1426 -0.5411 -1.5852 1.7241 -0.7634 -5.2656 2.6653 0.3985 1.2646 4.2447 2.269 3.0661 4.7222 3.9321 3.135 1.4848 2.26 2.6697 4.5693 5.3117 4.8452 3.2875 2.6675 2.0475 5.5756 5.8026 4.9556 5 8 8 6 8 8 8 8 8 8 8 8 5 8 8 15 16 16 17 19 24 24 25 26 28 30 31 32 33 34 23 19 25 46 26 30 31 28 29 29 33 34 12 36 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 911 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 2 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 00000371F07B3C00440000000000000000000000000000000000306000000580000000014000001E06100800000E3EE5D826B2CE83C00608880225D25802820800212710088881CEEE880F3736E5B3BF87702A67F611DAE807D5D0F30E00004120000A40000000824000148000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (2R)-2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethyl-propyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylsulfanyl-butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino]-4-(methylthio)butanoic 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>R</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-methylsulfanylbutanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (2R)-2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylsulfanylbutanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (2R)-2-[2-[(3R,5R)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethyl-3-oxidanyl-propyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoylamino]-4-methylsulfanyl-butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethyl-propyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-(methylthio)butyric acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H39ClN2O8S/c1-30(2,17-34)16-33-22-11-10-18(31)14-20(22)26(19-8-7-9-23(38-3)27(19)39-4)41-24(28(33)36)15-25(35)32-21(12-13-42-6)29(37)40-5/h7-11,14,21,24,26,34H,12-13,15-17H2,1-6H3,(H,32,35)/t21-,24-,26+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RJHTUXNHPHCKHE-QQSVUBKYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 622.2115651 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H39ClN2O8S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 623.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)NC(CCSC)C(=O)OC)C3=C(C(=CC=C3)OC)OC)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(CN1C2=C(C=C(C=C2)Cl)[C@@H](O[C@@H](C1=O)CC(=O)N[C@H](CCSC)C(=O)OC)C3=C(C(=CC=C3)OC)OC)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 149 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 622.2115651 42 3 3 0 0 0 0 0 1 -1