44491661 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 8 8 8 8 8 7 7 7 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 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 19 20 20 21 21 21 22 22 23 23 24 24 24 26 27 28 28 28 29 29 29 29 30 30 32 32 33 34 34 34 35 35 35 36 37 37 38 38 39 39 39 40 40 41 12 19 17 20 64 25 31 13 15 17 14 24 25 25 28 63 26 31 65 33 36 39 12 13 16 42 14 43 44 45 46 47 20 21 48 49 50 51 18 19 22 23 52 53 54 55 56 26 57 27 58 59 60 61 27 62 34 35 66 30 31 67 68 32 36 33 37 38 70 71 72 73 74 75 69 40 76 41 77 78 79 80 41 81 82 1 1 2 1 1 2 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 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 11 12 13 16 42 1 1 12 1 14 11 43 2 1 15 6 20 21 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 80 81 82 6.6364 9.574 11.7495 4.8978 5.6914 9.2495 5.3461 3.673 7.4077 4.4441 7.943 7.0191 8.8669 6.312 10.2495 7.943 8.8669 7.943 7.0191 10.7495 10.7495 8.0948 6.183 5.0872 4.639 7.2734 6.311 2.9659 6.7511 5.9601 6.6167 5.9908 5.0488 2 3.2247 5.0061 6.7526 4.8687 3.4444 6.5724 5.6305 8.4585 6.411 9.4816 8.9478 6.8199 6.05 9.9395 8.563 7.943 7.323 10.8572 10.1669 10.2126 11.0595 11.2865 8.6703 5.613 4.4884 4.9268 5.6861 5.8177 3.5126 12.0595 7.9814 3.5648 7.0395 7.3416 4.7979 1.8395 1.4011 2.1605 3.8236 3.3852 2.6259 7.3366 4.2847 3.4279 2.8246 3.4609 7.0447 5.5188 2.8252 1.1942 3.6912 5.8704 -1.3759 2.8252 4.1974 4.6457 -1.1433 -3.8983 4.1318 3.7491 3.7491 4.4562 2.8252 5.1318 1.9013 1.5186 1.9013 3.6912 1.9592 0.4881 1.28 3.2314 4.9045 -0.1523 0.2463 5.3528 -2.746 -3.3578 -1.7551 -4.3514 -4.6872 5.094 6.3187 -3.0783 -4.9992 -5.6709 -3.9248 -5.9829 -6.3187 4.4762 3.6281 3.83 4.3638 4.8118 5.0181 2.2883 5.1318 5.7518 5.1318 4.3018 3.9033 1.6492 1.4222 2.2692 0.2575 1.5239 3.3919 2.6326 3.071 -0.1292 4.0468 4.2282 -1.3783 5.5132 -3.2948 -2.5573 -2.4943 5.6928 4.9335 4.4951 6.1582 6.9176 6.4792 -4.791 -5.8791 -3.3051 -3.9413 -4.5446 -6.3845 -6.9286 8 8 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 12 15 18 18 19 22 23 26 30 30 32 32 33 37 38 40 33 36 16 14 21 19 22 23 26 27 27 32 36 33 37 38 40 41 41 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 917 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371F07BB80000000000000000000000000000016000000030600000000016005801F400001E00100800000D3CE19E063FC6F3CC1600A8033577540082882035222008D8A13E6CD88E36F6C4B59B877968EEF613D8E987BCC9E09E80400040000A00000080008000140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3R)-5-[(1R)-2-hydroxy-1-methyl-ethyl]-2-[[isopropylcarbamoyl(methyl)amino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methylindol-3-yl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(2<I>R</I>,3<I>R</I>)-5-[(2<I>R</I>)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-3,4-dihydro-2<I>H</I>-1,5-benzoxazocin-8-yl]-2-(1-methylindol-3-yl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methylindol-3-yl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1-methylindol-3-yl)-N-[(2R,3R)-3-methyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3R)-5-[(1R)-2-hydroxy-1-methyl-ethyl]-2-[[isopropylcarbamoyl(methyl)amino]methyl]-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methylindol-3-yl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H41N5O5/c1-19(2)32-31(40)35(6)17-28-20(3)15-36(21(4)18-37)30(39)25-14-23(11-12-27(25)41-28)33-29(38)13-22-16-34(5)26-10-8-7-9-24(22)26/h7-12,14,16,19-21,28,37H,13,15,17-18H2,1-6H3,(H,32,40)(H,33,38)/t20-,21-,28+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HYGYEFQLXLSFHO-CJYOKPGZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 563.31076943 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H41N5O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 563.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)OC1CN(C)C(=O)NC(C)C)C(C)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 116 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 563.31076943 41 3 3 0 0 0 0 0 1 -1