70028477 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 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 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 6 6 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 17 18 18 18 19 19 22 22 22 23 23 24 26 26 26 27 27 27 28 28 28 29 29 30 30 31 31 32 32 33 35 35 36 37 37 38 39 39 39 40 40 40 34 16 22 14 62 20 21 25 67 25 33 39 36 40 12 15 20 19 21 23 13 25 41 14 42 43 15 44 45 46 18 21 47 19 26 27 28 20 48 49 50 51 24 29 52 24 30 31 53 54 55 56 57 58 59 60 61 33 35 32 63 34 64 34 65 36 37 66 38 38 68 69 70 71 72 73 74 75 1 1 1 1 1 2 2 1 1 2 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 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 12 10 25 13 41 2 1 14 3 13 15 44 3 1 16 2 18 21 47 3 1 22 2 24 29 52 3 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 12.269 7.8481 2.5664 6.4143 7.2246 3.9664 5.6136 10.7342 11.1793 4.9143 8.8231 4.3265 3.3754 3.3754 4.3265 7.4143 8.7508 6.4143 9.0456 5.9143 7.8481 8.8231 9.6049 9.6049 4.6355 8.4561 9.7065 7.7953 9.0456 10.4988 10.4988 11.4049 10.0012 11.4049 8.3125 10.2237 8.5351 9.4906 11.6898 11.4018 4.9388 3.2465 2.7588 3.4724 4.0743 4.8634 7.0844 5.8316 6.5219 9.5398 8.426 8.3847 7.8636 8.2733 9.0485 9.5238 10.299 9.8892 7.978 7.2028 7.6125 2 10.4917 10.4917 11.9406 7.7201 4.1579 8.0806 9.6286 11.8725 12.2822 11.507 12.0062 11.5397 10.7973 0.71 0.5869 -0.5359 1.4179 -1.9969 3.0551 2.5199 1.3989 3.3487 0.5519 -1.4376 1.3609 1.0519 0.0519 -0.2571 -0.3141 -3.3681 -0.3141 -2.4125 0.5519 -1.2151 0.8094 -0.8141 0.1859 2.312 -4.3237 -3.6628 -3.0734 1.7843 -1.3488 0.7206 -0.8349 2.0791 0.2067 2.4645 3.054 3.4394 3.7342 1.6936 4.3237 1.4579 1.6584 0.9871 -0.5605 -0.8235 -0.5671 0.2109 -0.5262 -0.9247 -2.7869 -2.3893 1.2478 -4.1409 -4.9161 -4.5064 -4.2553 -3.8455 -3.0703 -2.4809 -2.8906 -3.6658 -0.2837 -1.9687 1.3405 -1.147 2.2817 3.6448 3.8611 4.3386 1.1012 1.8764 2.2861 4.1857 4.9281 4.4616 6 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 12 14 16 22 23 23 24 29 29 30 31 32 33 35 36 37 25 3 18 29 24 30 31 33 35 32 34 34 36 37 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 928 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3C00040000000000000000000000000160000000306000000580000000014000001E02000800000E3EE1982632CE83000600880225D25802820800212700088801CEEE880F3736C5B3BF87702A67E611DAE807DFD1F30E00004120000A40000000824000148000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-hydroxy-pyrrolidine-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-4-hydroxy-2-pyrrolidinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>)-1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5<I>H</I>-4,1-benzoxazepin-3-yl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-[2-[7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]-4-oxidanyl-pyrrolidine-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-1-neopentyl-5H-4,1-benzoxazepin-3-yl]acetyl]-4-hydroxy-proline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H35ClN2O8/c1-29(2,3)15-32-20-10-9-16(30)11-19(20)25(18-7-6-8-22(38-4)26(18)39-5)40-23(27(32)35)13-24(34)31-14-17(33)12-21(31)28(36)37/h6-11,17,21,23,25,33H,12-15H2,1-5H3,(H,36,37)/t17?,21-,23?,25?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SXFMSRYPXJMRFL-WBLFXUQNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 574.2081938 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H35ClN2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 575.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CC(CC3C(=O)O)O)C4=C(C(=CC=C4)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CC(C[C@@H]3C(=O)O)O)C4=C(C(=CC=C4)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 126 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 574.2081938 40 4 1 3 0 0 0 0 1 -1