59875020 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 15 15 15 9 9 9 9 9 9 8 8 8 8 8 8 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 2 2 2 2 3 3 3 3 4 5 6 7 8 9 10 11 12 13 14 16 17 18 19 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 31 31 31 32 32 33 33 33 35 35 36 36 37 37 38 38 40 40 40 41 42 43 43 44 44 46 46 46 47 47 48 48 49 49 49 50 51 53 54 13 14 15 45 16 17 20 52 18 19 21 55 45 45 52 52 55 55 29 34 39 83 84 85 86 87 88 26 34 60 28 29 64 30 73 74 39 81 82 27 29 56 32 57 58 31 39 59 33 34 61 35 62 63 37 38 36 65 66 43 44 47 48 41 67 42 68 41 42 45 69 70 50 71 51 72 50 51 52 53 75 54 76 53 54 55 77 78 79 80 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 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 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 26 22 27 29 56 3 1 28 23 31 39 59 3 1 30 24 33 34 61 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 82 83 84 85 86 87 88 12.0632 11.1972 3.403 13.0632 11.0632 10.1972 12.1972 3.769 4.769 10.3312 9.4651 12.9292 12.0632 13.0632 11.0632 11.1972 10.1972 2.5369 2.903 12.1972 3.903 10.3312 12.0632 8.5991 13.7953 11.1972 12.0632 12.0632 11.1972 8.5991 11.1972 12.0632 7.7331 9.4651 11.1972 6.8671 12.9292 11.1972 12.9292 12.0632 12.9292 11.1972 10.3312 12.0632 12.0632 11.1972 6.8671 6.001 5.135 10.3312 12.0632 11.1972 6.001 5.135 4.269 10.6603 12.2753 12.6738 12.6002 10.3312 8.0622 10.9851 10.5866 12.6002 7.3346 8.1316 13.4662 10.6603 13.4662 10.6603 9.7942 12.6002 8.0622 9.136 7.404 6.001 9.7942 12.6002 6.001 4.5981 14.3322 13.7953 12.6002 13.3732 10.6603 9.8872 2 2.283 6.75 -6.75 3.75 5.75 5.75 -5.75 -5.75 2.384 4.116 -0.25 0.25 -2.75 7.75 6.75 6.75 -7.75 -6.75 4.25 2.884 -6.75 4.616 1.75 -0.25 2.75 -1.25 1.25 1.75 -1.25 0.25 1.75 -1.75 2.75 1.25 1.25 -2.75 1.75 3.25 3.25 -1.75 4.75 4.25 4.25 -3.25 -3.25 5.75 -4.75 2.75 1.25 2.75 -4.25 -4.25 -5.75 3.25 1.75 3.25 0.94 1.1674 1.8577 -0.94 2.37 2.06 -1.1674 -1.8577 0.06 0.7751 0.7751 2.94 2.94 4.56 4.56 -2.94 -2.94 3.06 3.06 3.06 0.63 -4.56 -4.56 3.87 1.44 -1.56 -0.63 8.06 7.2869 -8.06 -7.2869 3.94 2.884 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 26 28 30 32 32 35 35 36 36 37 38 40 40 43 44 46 46 47 48 49 49 27 31 24 37 38 43 44 47 48 41 42 41 42 50 51 50 51 53 54 53 54 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1510 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BBDC30000000000000000000000000000000000003060C0000000000000015000001F08100820000C28C19814300082C000108842215210800200002000000888818800880860328091319420002096008888071888C08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[4-[2-amino-3-[[2-[[2-amino-1-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-ethyl]amino]-1-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-ethyl]amino]-3-oxo-propyl]phenyl]-difluoro-methyl]phosphonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[4-[2-amino-3-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[4-[2-amino-3-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[4-[2-amino-3-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[4-[2-azanyl-3-[[1-[[1-azanyl-3-[4-[bis(fluoranyl)-phosphono-methyl]phenyl]-1-oxidanylidene-propan-2-yl]amino]-3-[4-[bis(fluoranyl)-phosphono-methyl]phenyl]-1-oxidanylidene-propan-2-yl]amino]-3-oxidanylidene-propyl]phenyl]-bis(fluoranyl)methyl]phosphonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[4-[2-amino-3-[[2-[[2-amino-1-[4-[difluoro(phosphono)methyl]benzyl]-2-keto-ethyl]amino]-1-[4-[difluoro(phosphono)methyl]benzyl]-2-keto-ethyl]amino]-3-keto-propyl]phenyl]-difluoro-methyl]phosphonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H33F6N4O12P3/c31-28(32,53(44,45)46)19-7-1-16(2-8-19)13-22(37)26(42)40-24(15-18-5-11-21(12-6-18)30(35,36)55(50,51)52)27(43)39-23(25(38)41)14-17-3-9-20(10-4-17)29(33,34)54(47,48)49/h1-12,22-24H,13-15,37H2,(H2,38,41)(H,39,43)(H,40,42)(H2,44,45,46)(H2,47,48,49)(H2,50,51,52) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YSPZRNFUCNTOIN-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 848.12120247 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H33F6N4O12P3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 848.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1CC(C(=O)NC(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O)NC(CC3=CC=C(C=C3)C(F)(F)P(=O)(O)O)C(=O)N)N)C(F)(F)P(=O)(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1CC(C(=O)NC(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O)NC(CC3=CC=C(C=C3)C(F)(F)P(=O)(O)O)C(=O)N)N)C(F)(F)P(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 300 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 848.12120247 55 3 0 3 0 0 0 0 1 -1