69771531 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 15 8 8 8 8 8 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 2 3 4 5 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 18 18 18 19 19 19 20 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 32 33 33 34 34 35 35 35 36 36 37 37 38 4 5 6 18 17 20 68 69 16 20 53 17 24 61 10 11 12 39 13 40 41 14 42 43 16 44 45 15 46 47 15 48 49 50 51 17 52 19 22 54 21 55 56 21 57 58 23 59 60 25 62 63 26 64 65 27 28 29 66 67 30 70 31 71 33 34 32 72 32 73 35 36 74 37 75 76 77 78 38 79 38 80 81 1 1 2 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 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 16 7 12 17 52 1 1 18 1 19 22 54 3 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 11.5263 4.5981 8.0622 12.3923 11.0263 12.0263 7.1962 5.4641 5.4641 5.4641 4.5981 6.3301 4.5981 3.732 3.732 6.3301 5.4641 10.6603 9.7942 8.0622 8.9282 10.6603 9.7942 4.5981 9.7942 4.5981 8.9282 10.6603 3.732 8.9282 10.6603 9.7942 2.866 3.732 9.7942 2 2.866 2 5.4641 6.0747 5.6762 4.1996 4.9966 6.9407 6.5422 4.9966 4.1996 3.1215 3.52 3.52 3.1215 6.8671 7.1962 11.1972 10.1928 9.3957 8.5297 9.3267 10.8723 11.2708 6.001 9.5822 9.1836 4.386 3.9875 4.8101 5.2087 12.3923 11.3363 8.3913 11.1972 8.3913 11.1972 2.866 4.269 9.1742 9.7942 10.4142 1.4631 2.866 1.4631 1.5 1.5 2.5 2 2.366 0.634 1 0 3 4 2.5 2.5 4.5 3 4 1.5 1 1 1.5 1.5 1 0 -0.5 -0.5 -1.5 -1.5 -2 -2 -2 -3 -3 -3.5 -1.5 -3 -4.5 -2 -3.5 -3 2.38 3.8923 4.5826 2.025 2.025 2.3923 3.0826 4.975 4.975 3.1077 2.4174 4.5826 3.8923 1.81 0.38 0.69 1.975 1.975 0.5251 0.5251 -0.5826 0.1077 -0.31 0.0826 -0.6077 0.0826 -0.6077 -2.0826 -1.3923 2.62 2.903 -1.69 -1.69 -3.31 -3.31 -0.88 -3.31 -4.5 -5.12 -4.5 -1.69 -4.12 -3.31 6 3 8 8 8 8 8 8 8 8 8 8 8 8 16 18 25 25 27 28 29 29 30 31 33 34 36 37 7 22 27 28 30 31 33 34 32 32 36 37 38 38 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 752 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B38020000000000000000000000000000000000003060C0000000000000014000001E08100820000D28C99804320082C000108842215210800200002000000888818800880860328091319420002096008888071888C08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[(1S)-1-(cyclohexylmethyl)-2-oxo-2-(2-phenylethylamino)ethyl]amino]-4-oxo-1-[2-(p-tolyl)ethyl]butyl]phosphonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [6-[[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-1-(4-methylphenyl)-6-oxohexan-3-yl]phosphonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [6-[[(2<I>S</I>)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-1-(4-methylphenyl)-6-oxohexan-3-yl]phosphonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [6-[[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-1-(4-methylphenyl)-6-oxohexan-3-yl]phosphonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [6-[[(2S)-3-cyclohexyl-1-oxidanylidene-1-(2-phenylethylamino)propan-2-yl]amino]-1-(4-methylphenyl)-6-oxidanylidene-hexan-3-yl]phosphonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[[(1S)-1-(cyclohexylmethyl)-2-keto-2-(phenethylamino)ethyl]amino]-4-keto-1-[2-(p-tolyl)ethyl]butyl]phosphonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H43N2O5P/c1-23-12-14-25(15-13-23)16-17-27(38(35,36)37)18-19-29(33)32-28(22-26-10-6-3-7-11-26)30(34)31-21-20-24-8-4-2-5-9-24/h2,4-5,8-9,12-15,26-28H,3,6-7,10-11,16-22H2,1H3,(H,31,34)(H,32,33)(H2,35,36,37)/t27?,28-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VIUYMKRBEZXOKQ-CPRJBALCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.29095947 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H43N2O5P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)CCC(CCC(=O)NC(CC2CCCCC2)C(=O)NCCC3=CC=CC=C3)P(=O)(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)CCC(CCC(=O)N[C@@H](CC2CCCCC2)C(=O)NCCC3=CC=CC=C3)P(=O)(O)O 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 2021.05.07 542.29095947 38 2 1 1 0 0 0 0 1 -1