56846649 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 14 8 8 8 8 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 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 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 12 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 24 24 25 25 26 27 27 28 28 29 30 31 31 31 33 33 33 34 34 34 35 35 35 2 10 18 19 14 20 26 23 32 11 13 23 24 31 66 29 32 73 32 33 74 15 16 17 14 21 36 13 20 22 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 24 57 58 59 60 61 62 63 25 64 65 26 27 28 29 67 30 68 30 69 70 71 72 34 35 75 76 77 78 79 80 81 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 6 14 21 36 1 1 12 13 22 20 37 2 1 20 3 24 12 57 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 9.6106 9.1106 3.9975 6.935 3.0524 6.6106 2.7071 4.7688 4.1121 10.1106 7.6106 5.304 6.2279 8.1106 10.6106 10.9766 9.2446 10.4766 8.7446 4.3801 8.1106 5.304 6.2279 3.673 5.304 4.3801 5.4559 3.5441 4.6344 3.6721 2 3.9778 3.3211 3.4554 2.3958 7.3006 5.8195 6.8426 6.3088 8.2182 7.528 11.1475 10.9206 10.0736 10.6666 11.5135 11.2866 9.5546 8.7076 8.9346 10.1666 11.0135 10.7866 9.0546 8.2076 8.4346 3.772 7.5736 8.4206 8.6475 5.924 5.304 4.684 4.1809 3.411 2.5466 6.0314 2.9741 3.1787 2.4384 1.5616 1.5616 5.3425 4.6858 3.8948 2.8411 3.5388 4.0698 2.6308 1.822 2.1607 3.587 2.721 1.8549 0.2239 -2.3462 1.8549 3.2271 -2.1135 -3.7163 4.453 1.8549 3.1615 2.7788 2.721 5.319 3.953 4.953 3.087 4.087 2.7788 0.9889 4.1615 0.931 3.4859 0.5484 0.931 -0.4821 0.3098 -1.1226 -0.724 3.9342 -2.7253 -4.3281 -5.319 -3.949 1.318 3.5059 2.8597 3.3935 3.3315 2.933 5.009 5.856 5.629 3.4161 3.643 4.4899 5.4899 5.263 4.4161 2.55 2.777 3.6239 4.6239 4.397 3.55 2.6578 0.6789 0.452 1.2989 4.1615 4.7815 4.1615 3.8415 4.0478 2.6282 -0.7128 0.5536 -1.0995 4.3726 4.3726 3.4958 -2.3486 -3.9513 -4.5632 -5.4023 -5.9334 -5.2357 -3.3753 -3.7139 -4.5227 5 6 5 8 8 8 8 8 8 11 12 20 25 25 26 27 28 29 21 22 24 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 712 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB808000000000000000000000000000000000000300000000000160000010000001E10100040000D3CE1B80673C683C004018802255250008208002522000888810E6CC88E2636C4B59B873968EEF613D8E9A7BCC8208E00400040000800000080008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,3R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-ethyl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-isopropyl-urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,3R)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2<I>R</I>,3<I>R</I>)-5-[(2<I>R</I>)-1-[<I>tert</I>-butyl(dimethyl)silyl]oxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2<I>H</I>-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,3R)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,3R)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxidanylidene-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-yl-urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,3R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-ethyl]-6-keto-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-isopropyl-urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H46N4O4Si/c1-17(2)28-25(32)29-20-11-12-22-21(13-20)24(31)30(15-18(3)23(34-22)14-27-8)19(4)16-33-35(9,10)26(5,6)7/h11-13,17-19,23,27H,14-16H2,1-10H3,(H2,28,29,32)/t18-,19-,23+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LYPZBGFRFKIQKY-PWHSHALESA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 506.32883250 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H46N4O4Si Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 506.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)OC1CNC)C(C)CO[Si](C)(C)C(C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CNC)[C@H](C)CO[Si](C)(C)C(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 91.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 506.32883250 35 3 3 0 0 0 0 0 1 -1