70034417 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 17 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 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 4 4 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 13 14 14 15 15 15 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 26 26 28 29 29 30 30 30 31 32 32 33 34 34 34 35 35 35 36 36 36 38 38 38 27 13 15 17 28 36 25 31 38 37 73 37 12 14 17 25 30 58 12 18 19 20 39 40 17 21 41 16 23 16 22 42 24 43 44 45 46 47 48 49 50 51 25 52 53 28 29 26 54 27 55 27 56 31 32 57 34 35 59 33 33 60 61 37 62 63 64 65 66 67 68 69 70 71 72 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 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 13 2 17 21 41 1 1 15 2 16 22 42 1 1 30 10 34 35 59 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 12.6647 8.2439 7.6204 11.13 6.81 11.575 2.31 3.81 9.2188 5.31 9.1466 9.4413 7.81 10.0006 9.2188 10.0006 8.2439 8.8518 10.1022 8.191 6.81 9.4413 10.8946 10.8946 6.31 11.8007 11.8007 10.3969 8.7083 4.81 10.6194 8.9308 9.8864 3.81 5.31 12.0855 3.31 11.7975 9.9355 8.8218 7.4801 8.6178 8.2594 8.6691 9.4443 9.9195 10.6947 10.2849 8.3738 7.5986 8.0083 6.2274 6.9177 10.8874 10.8874 12.3364 8.1158 5 5.43 8.4763 10.0243 3.2274 3.9177 5.8469 5.62 4.7731 12.2683 12.678 11.9028 12.402 11.9355 11.1931 2 0.71 0.5869 -1.9969 1.3989 1.4179 3.3487 2.284 3.15 -1.4376 0.5519 -3.3681 -2.4125 -0.3141 -0.8141 0.8094 0.1859 -1.2151 -4.3237 -3.6628 -3.0734 -0.3141 1.7843 -1.3488 0.7206 0.5519 -0.8349 0.2067 2.0791 2.4645 1.4179 3.054 3.4394 3.7342 1.4179 2.284 1.6936 2.284 4.3237 -2.7869 -2.3893 0.2109 1.4104 -4.1409 -4.9161 -4.5064 -4.2553 -3.8455 -3.0703 -2.4809 -2.8906 -3.6658 -0.5262 -0.9247 -1.9687 1.3405 -1.147 2.2817 0.015 1.4179 3.8611 4.3386 1.2059 0.8074 1.974 2.8209 2.594 1.1012 1.8764 2.2861 4.1857 4.9281 4.4616 2.8209 5 8 8 5 8 8 8 8 8 8 8 8 3 8 8 13 14 14 15 16 22 22 23 24 26 28 29 30 31 32 21 16 23 42 24 28 29 26 27 27 31 32 35 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 835 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3800040000000000000000000000000000000000306000000580000000014000001E02100800000E3EE1982632CE83C00600880225D258028208002127000888814EEE880F273EC5B39F87702A67F611DAE807D5D0F30E00004120000A40000000824000148000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-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 3-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-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 3-[[2-[(3<I>R</I>,5<I>S</I>)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-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 3-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-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 3-[2-[(3R,5S)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-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 3-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-1-neopentyl-5H-4,1-benzoxazepin-3-yl]acetyl]amino]butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H35ClN2O7/c1-16(12-24(33)34)30-23(32)14-22-27(35)31(15-28(2,3)4)20-11-10-17(29)13-19(20)25(38-22)18-8-7-9-21(36-5)26(18)37-6/h7-11,13,16,22,25H,12,14-15H2,1-6H3,(H,30,32)(H,33,34)/t16?,22-,25-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XHCKVOASDVMLQT-KMHPUNQXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 546.2132792 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H35ClN2O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 547.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CC(=O)O)NC(=O)CC1C(=O)N(C2=C(C=C(C=C2)Cl)C(O1)C3=C(C(=CC=C3)OC)OC)CC(C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CC(=O)O)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(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 114 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 546.2132792 38 3 2 1 0 0 0 0 1 -1