70035895 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 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 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 9 9 10 11 11 11 12 12 12 13 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 23 23 23 24 24 25 25 26 26 27 27 30 31 31 32 33 34 34 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 28 17 18 15 33 21 30 40 29 32 41 33 42 79 42 14 16 21 29 36 61 14 15 19 20 43 44 45 46 22 25 21 23 47 22 24 48 49 50 51 52 53 54 26 29 55 56 30 31 27 57 28 58 28 59 32 34 60 35 38 35 62 63 37 64 65 39 66 67 68 69 70 42 71 72 73 74 75 76 77 78 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 2 21 23 47 1 1 18 2 22 24 48 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 13.4747 9.0539 10.342 8.123 11.94 7.62 12.385 9.0723 2.62 2.62 10.0288 6.12 9.9566 10.2513 9.6618 10.8106 8.62 10.0288 10.9122 9.001 9.0539 10.8106 7.62 10.2513 11.7046 11.7046 12.6107 12.6107 7.12 11.2069 9.5183 11.4294 10.0473 9.7408 10.6964 5.62 4.62 10.7275 4.12 12.8955 12.6075 3.12 10.7456 9.6318 9.1101 9.2875 8.2901 9.4278 10.7295 11.5047 11.0949 9.1838 8.4086 8.8183 7.0374 7.7277 11.6974 11.6974 13.1464 8.9258 5.81 9.2863 10.8343 6.2026 5.5123 4.0374 4.7277 10.273 11.1492 11.1819 4.7026 4.0123 13.0783 13.488 12.7128 13.212 12.7455 12.0031 2 1.9209 1.7977 -3.8459 -0.3696 2.6097 2.6288 4.5596 -5.024 4.3608 2.6288 -0.2268 1.7628 -2.1573 -1.2017 -3.1128 0.3967 0.8967 2.0202 -2.452 -1.8625 -0.0042 1.3967 0.8967 2.9951 -0.1379 1.9314 0.3759 1.4175 1.7628 3.2899 3.6753 4.2648 -4.8015 4.6502 4.945 2.6288 2.6288 -5.5345 3.4948 2.9045 5.5345 3.4948 -1.576 -1.1785 -2.83 -3.6071 1.4217 2.6213 -3.0444 -2.6347 -1.8595 -1.2701 -1.6798 -2.455 0.6847 0.2861 -0.7579 2.5513 0.0638 3.4926 1.2258 5.072 5.5494 2.8408 3.2394 2.4167 2.0182 -5.9562 -5.989 -5.1128 3.7068 4.1054 2.312 3.0872 3.4969 5.3966 6.139 5.6725 4.3608 8 8 5 5 8 8 8 8 8 8 8 8 8 8 16 16 17 18 22 24 24 25 26 27 30 31 32 34 22 25 23 48 26 30 31 27 28 28 32 34 35 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 948 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 00000371F07B3C00040000000000000000000000000000000000306000000580000000014000001E02100800000E1EE1982632CE83C00600880225D258028208002127000888814EEE880F2736C5B39F87702A67F611DAE807F5D0F30E00004120000A40000000824000148000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-[(3R,5S)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino]butanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-[(3<I>R</I>,5<I>S</I>)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5<I>H</I>-4,1-benzoxazepin-3-yl]acetyl]amino]butanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]butanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethyl-propyl)-7-chloranyl-5-(2,3-dimethoxyphenyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoylamino]butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-[(3R,5S)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]amino]butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H37ClN2O9/c1-18(34)41-17-30(2,3)16-33-22-12-11-19(31)14-21(22)27(20-8-6-9-23(39-4)28(20)40-5)42-24(29(33)38)15-25(35)32-13-7-10-26(36)37/h6,8-9,11-12,14,24,27H,7,10,13,15-17H2,1-5H3,(H,32,35)(H,36,37)/t24-,27-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GRHNGOYKBQNWNP-SHQCIBLASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 604.2187585 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H37ClN2O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 605.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)NCCCC(=O)O)C3=C(C(=CC=C3)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)[C@H](O[C@@H](C1=O)CC(=O)NCCCC(=O)O)C3=C(C(=CC=C3)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 141 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 604.2187585 42 2 2 0 0 0 0 0 1 -1