56846647 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 8 8 8 8 8 8 8 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 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 2 3 3 4 4 5 5 6 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 18 18 19 19 20 21 21 22 22 23 23 24 24 24 25 25 26 27 27 28 28 29 29 30 31 31 32 32 33 33 33 34 34 35 35 36 38 38 39 39 40 41 43 43 43 44 44 45 45 12 20 17 27 42 23 78 37 43 37 42 13 15 17 14 33 37 30 42 79 12 13 16 46 14 47 48 49 50 51 23 24 52 53 54 55 19 21 22 27 56 20 28 29 25 31 26 32 57 58 59 60 61 26 34 35 62 63 30 64 36 65 36 38 66 39 67 68 69 70 40 71 41 72 73 40 74 41 75 76 77 44 80 81 45 82 83 84 1 1 2 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 2 1 1 1 2 1 2 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 11 12 13 16 46 1 1 12 1 14 11 47 2 1 15 8 23 24 52 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 83 84 6.8953 9.5871 6.2604 12.0784 4.2033 5.5815 5.3944 9.4847 5.801 7.1264 8.3655 7.3986 9.2296 6.7929 10.4757 8.4999 8.9814 5.3944 8.0145 7.1504 6.2034 4.5854 11.0875 10.8548 5.8944 4.8944 5.3944 8.0265 6.2384 7.1264 7.2188 3.57 5.4147 6.5794 4.2094 6.2264 5.1953 7.9218 2.867 7.5999 3.1889 6.2604 3.5976 2.6057 2 7.901 6.7798 9.8496 9.3924 7.344 6.6088 10.0963 9.1143 8.5832 7.8855 5.9468 11.2762 10.5386 10.2811 11.0898 11.4285 5.1823 4.7838 8.5658 5.7063 7.4036 3.3852 4.8428 5.1753 5.9866 6.381 4.4078 5.6871 8.5277 2.2611 8.013 2.7758 12.4577 7.6634 4.1487 3.4135 2.3662 2.2395 1.385 2.8465 0.8356 -2.6896 3.0177 5.0485 6.0976 -1.1896 2.4954 4.3795 -1.1896 3.9656 3.7106 3.4623 4.5062 2.361 4.9566 1.6313 -4.1896 1.3762 1.8795 -4.7774 -4.7774 3.152 1.4357 -5.7285 -5.7285 -3.1896 0.3346 1.3762 -0.1896 -4.5452 -4.5452 3.4572 -6.5132 -6.5132 0.3346 5.1752 -5.3139 -5.3139 -6.3045 -6.3045 -1.6896 5.8442 5.7175 6.5132 4.3762 3.6724 3.4599 4.0606 4.7904 5.0983 1.8706 4.8733 5.571 5.0399 -3.9082 3.7426 3.4404 1.2006 0.862 1.6708 -2.607 -3.2973 0.0288 1.6944 -3.9533 -3.9533 3.6966 2.8853 3.2177 -7.1006 -7.1006 0.0288 -5.1826 -5.1826 -6.7669 -6.7669 3.5081 -1.4996 6.1284 6.4362 5.1456 7.0851 6.4347 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 12 15 19 19 20 21 21 22 22 25 26 28 29 30 31 32 34 35 38 39 16 14 24 20 28 29 25 31 26 32 34 35 30 36 36 38 39 40 41 40 41 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1020 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F38000000000000000000000000000001800000003060C0000000160060015000001E00100800000D3CE1980632CE83C006008802255258008208002522000888010E6CC90E3636C4B59B8F7968E6F611D8E987BCC8F08E80400040001800000080008000300001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 allyl N-[[(2R,3R)-8-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(1R)-2-hydroxy-1-methyl-ethyl]-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)-8-[[9H-fluoren-9-ylmethoxy(oxo)methyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-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>)-8-(9<I>H</I>-fluoren-9-ylmethoxycarbonylamino)-5-[(2<I>R</I>)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-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)-8-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-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)-8-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-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)-8-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(1R)-2-hydroxy-1-methyl-ethyl]-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/C35H39N3O7/c1-5-16-43-35(42)37(4)19-32-22(2)18-38(23(3)20-39)33(40)29-17-24(14-15-31(29)45-32)36-34(41)44-21-30-27-12-8-6-10-25(27)26-11-7-9-13-28(26)30/h5-15,17,22-23,30,32,39H,1,16,18-21H2,2-4H3,(H,36,41)/t22-,23-,32+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SIBTVNJDIHZMAN-PQDHALMWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 613.27880059 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C35H39N3O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 613.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CN(C(=O)C2=C(C=CC(=C2)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)OC1CN(C)C(=O)OCC=C)C(C)CO 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)OCC3C4=CC=CC=C4C5=CC=CC=C35)O[C@H]1CN(C)C(=O)OCC=C)[C@H](C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 118 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 613.27880059 45 3 3 0 0 0 0 0 1 -1