44202826 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 16 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 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 2 2 3 4 4 7 7 7 8 8 8 9 9 10 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 27 28 28 29 29 30 30 31 31 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 42 42 43 43 44 45 45 45 5 6 9 33 11 17 16 19 69 12 14 16 13 21 22 26 70 11 12 15 46 13 47 48 49 50 51 19 20 52 53 54 55 18 18 24 23 56 57 58 59 60 25 61 62 63 64 65 26 66 27 67 28 29 27 68 30 71 31 72 32 73 32 74 34 35 36 37 38 39 75 40 76 42 77 43 78 41 79 41 80 45 44 81 44 82 83 84 85 86 2 2 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 10 11 15 12 46 2 1 11 2 10 13 47 1 1 14 7 19 20 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 85 86 9.7733 9.793 12.7306 14.9061 10.3851 9.1615 12.4061 8.5027 10.5643 11.0996 10.1757 12.0235 9.4686 13.4061 11.0996 12.0235 10.1757 11.0996 13.9061 13.9061 7.7956 8.2438 11.2514 9.3396 6.8296 10.43 9.4676 6.1225 6.5708 5.1566 5.6049 4.8978 8.9823 3.9318 8.057 9.1167 3.673 3.2247 7.266 8.3257 7.4003 2.7071 2.2588 2 6.6093 11.6151 9.5676 12.6381 12.1044 9.9765 9.2066 13.0961 11.7196 11.0996 10.4796 14.0138 13.3235 13.3692 14.2161 14.4431 8.3034 7.5335 7.645 8.0834 8.8427 11.827 8.7696 8.9743 15.2161 11.138 6.283 7.0092 4.7182 5.4444 7.9737 9.6904 4.1114 3.3852 6.6922 8.409 2.5466 1.8204 1.4011 6.23 6.1189 6.9886 -2.3303 2.25 0.619 3.116 -3.1213 -1.5393 2.25 3.6222 -1.7185 3.5566 3.1739 3.1739 3.881 2.25 4.5566 1.3261 1.3261 0.9434 3.116 1.384 4.3293 2.6562 -0.0871 0.7048 4.0704 -0.7275 -0.3289 4.7776 3.1045 4.5187 2.8457 3.5528 -2.9421 3.294 -2.563 -3.933 2.3281 4.0011 -3.1748 -4.5448 -4.1657 2.0692 3.7423 2.7763 -4.7776 3.901 3.0529 3.2548 3.7886 4.2366 4.4429 1.713 4.5566 5.1766 4.5566 3.7266 3.3281 1.074 0.847 1.694 4.6849 4.8912 2.8167 2.0574 2.4958 -0.3177 0.9487 -0.7045 3.6529 -1.9535 5.3764 2.6661 4.9571 2.2468 -1.9486 -4.1681 1.8896 4.6 -2.9397 -5.1592 1.4704 4.1807 2.6159 -4.2871 -5.1569 -5.268 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 11 14 17 17 18 23 24 25 25 26 28 29 30 31 33 33 34 34 35 36 37 38 39 40 42 43 15 13 20 18 24 23 26 27 28 29 27 30 31 32 32 35 36 37 38 39 40 42 43 41 41 44 44 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1030 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 00000371F07F38004000000000000000000000000000000000003060C1800000160000015400001E04104800000D3CE1D80632C783400602880225525070C208102422000888190E6CC80E363684B59B877968E6F61198E987BCC8E08ED040004000080000A080008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S,3S)-5-[(1R)-2-hydroxy-1-methyl-ethyl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-methyl-benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-methylbenzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(2<I>S</I>,3<I>S</I>)-5-[(2<I>R</I>)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2<I>H</I>-1,5-benzoxazocin-8-yl]-4-methylbenzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-methylbenzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-methyl-N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S,3S)-5-[(1R)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-2-[[methyl-(4-phenylbenzyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-methyl-benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C36H41N3O5S/c1-25-10-17-32(18-11-25)45(42,43)37-31-16-19-34-33(20-31)36(41)39(27(3)24-40)21-26(2)35(44-34)23-38(4)22-28-12-14-30(15-13-28)29-8-6-5-7-9-29/h5-20,26-27,35,37,40H,21-24H2,1-4H3/t26-,27+,35+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RKFPRZNLXVJUNG-FQWYTPLZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 627.27669259 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H41N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 627.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)OC1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)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)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@H](C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 627.27669259 45 3 3 0 0 0 0 0 1 -1