56846650 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 83 84 85 86 87 88 89 90 91 14 8 8 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 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 1 1 1 1 2 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 24 25 25 25 26 27 27 28 29 29 30 30 31 32 32 32 33 36 36 36 37 37 37 38 38 39 39 39 40 40 40 41 41 2 12 21 22 16 17 28 26 34 36 34 35 14 15 26 23 32 34 31 35 78 35 37 81 18 19 20 15 17 24 42 16 25 43 44 45 46 47 23 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 27 28 29 30 31 72 33 73 33 74 75 76 77 38 79 80 39 40 82 41 83 84 85 86 87 88 89 90 91 1 1 1 1 1 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 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 2 1 1 1 1 1 1 1 1 1 13 15 24 17 42 2 1 14 8 16 25 43 1 1 17 3 23 13 48 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 82 83 84 85 86 87 88 89 90 91 12.9566 12.4566 7.3435 10.2811 4.3801 5.6049 6.3985 9.9566 6.0532 8.1148 7.4582 13.4566 8.6501 10.9566 9.574 11.4566 7.7262 13.9566 14.3227 12.5906 13.8227 12.0906 7.0191 8.6501 11.4566 9.574 8.6501 7.7262 8.802 6.8902 7.9805 5.7944 7.0181 5.3461 7.3238 3.673 6.6672 2.7071 6.8015 5.7418 2 9.1656 10.6466 10.1887 9.6549 11.5643 10.874 7.1181 14.4936 14.2666 13.4197 14.0127 14.8596 14.6327 12.9006 12.0537 12.2806 13.5127 14.3596 14.1327 12.4006 11.5537 11.7806 7.527 6.7571 9.2701 8.6501 8.0301 10.9197 11.7666 11.9936 9.3775 6.3201 5.1955 5.6339 6.3932 6.5248 8.6885 4.1809 3.411 8.0319 6.5839 2.5466 6.1871 6.8848 7.4159 5.9769 5.1681 5.5068 2.1605 1.4011 3.587 2.721 1.8549 0.2239 3.6754 4.9001 -2.3462 1.8549 3.2271 -2.1135 -3.7163 4.453 3.1615 1.8549 2.7788 2.721 2.7788 5.319 3.953 4.953 3.087 4.087 3.4859 4.1615 0.9889 0.931 0.5484 0.931 -0.4821 0.3098 -1.1226 2.2612 -0.724 3.9342 -2.7253 4.3825 -4.3281 4.1237 -5.319 -3.949 4.8308 3.5059 1.318 2.8597 3.3935 3.3315 2.933 2.6578 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 3.8415 4.0478 4.1615 4.7815 4.1615 0.6789 0.452 1.2989 -0.7128 0.5536 2.4216 1.6623 2.1007 -1.0995 -2.3486 4.7381 4.9444 -3.9513 -3.7137 3.5248 -5.4023 -5.9334 -5.2357 -3.3753 -3.7139 -4.5227 5.4296 4.6703 6 5 5 8 8 8 8 8 8 13 14 17 27 27 28 29 30 31 24 25 23 28 29 30 31 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 908 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB808000000000000000000000000000000000000300000000000160000010000001E10100040000D3CE1B80673CE83C004018802255258008208002522000888810E6CC88E2636C4B59B8F3968EEF613D8E9A7BCC8208E00400040000800000080008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 allyl N-[[(2R,3R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-ethyl]-8-(isopropylcarbamoylamino)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methyl-carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[(2R,3R)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamic acid prop-2-enyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 prop-2-enyl <I>N</I>-[[(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-6-oxo-8-(propan-2-ylcarbamoylamino)-3,4-dihydro-2<I>H</I>-1,5-benzoxazocin-2-yl]methyl]-<I>N</I>-methylcarbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 prop-2-enyl N-[[(2R,3R)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-methyl-6-oxo-8-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 prop-2-enyl N-[[(2R,3R)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-methyl-6-oxidanylidene-8-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methyl-carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[(2R,3R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-ethyl]-8-(isopropylcarbamoylamino)-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methyl-carbamic acid allyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H50N4O6Si/c1-12-15-38-29(37)33(9)18-26-21(4)17-34(22(5)19-39-41(10,11)30(6,7)8)27(35)24-16-23(13-14-25(24)40-26)32-28(36)31-20(2)3/h12-14,16,20-22,26H,1,15,17-19H2,2-11H3,(H2,31,32,36)/t21-,22-,26+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LXUSTKNTXJEDIO-DRLORSAXSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 590.34996186 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H50N4O6Si Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 590.8 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)OC1CN(C)C(=O)OCC=C)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]1CN(C)C(=O)OCC=C)[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 2021.10.14 109 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 590.34996186 41 3 3 0 0 0 0 0 1 -1