59875052 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 15 15 9 9 9 9 8 8 8 8 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 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 4 5 6 7 8 9 10 10 11 12 13 14 15 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 24 24 24 26 26 26 27 27 29 29 29 30 30 31 31 31 32 32 32 33 33 34 34 36 36 36 37 38 39 39 40 40 41 41 41 43 44 11 12 16 42 14 15 17 45 42 42 45 45 25 28 35 46 73 74 75 46 76 77 21 28 52 24 25 57 35 71 72 22 25 47 27 48 49 28 29 31 50 26 35 51 30 53 54 33 34 32 55 56 39 40 58 59 60 46 61 62 37 63 38 64 37 38 42 65 66 43 67 44 68 43 44 45 69 70 1 1 2 1 1 1 2 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 21 18 22 25 47 3 1 23 28 29 31 50 3 1 24 19 26 35 51 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 9.4651 8.5991 10.4651 8.4651 7.5991 9.5991 7.7331 6.8671 10.3312 2.5369 9.4651 10.4651 3.403 8.5991 7.5991 8.4651 9.5991 7.7331 9.4651 11.1972 8.5991 9.4651 6.001 9.4651 8.5991 8.5991 9.4651 6.8671 5.135 8.5991 6.001 4.269 8.5991 10.3312 10.3312 9.4651 8.5991 10.3312 7.7331 9.4651 8.5991 9.4651 7.7331 9.4651 8.5991 3.403 8.5991 9.6772 10.0757 6.538 10.0021 7.7331 8.3871 7.9885 4.7365 5.5335 10.0021 6.621 6.001 5.381 4.6675 3.8705 8.0622 10.8681 8.0622 10.8681 7.1962 10.0021 7.1962 10.0021 11.7341 11.1972 2 10.0021 10.7751 8.0622 7.2891 6.75 -6.75 5.75 5.75 -5.75 -5.75 -0.25 0.25 -2.75 1.75 7.75 6.75 0.25 -7.75 -6.75 6.75 -6.75 1.75 -0.25 -1.25 1.25 1.75 1.75 -1.25 0.25 -1.75 2.75 1.25 1.25 -2.75 2.75 1.75 3.25 3.25 -1.75 4.75 4.25 4.25 -3.25 -3.25 -4.75 5.75 -4.25 -4.25 -5.75 1.25 1.87 1.1674 1.8577 2.06 -0.94 2.37 -1.1674 -1.8577 0.7751 0.7751 0.06 2.75 3.37 2.75 2.225 2.225 2.94 2.94 4.56 4.56 -2.94 -2.94 -4.56 -4.56 -1.56 -0.63 1.44 8.06 7.2869 -8.06 -7.2869 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 21 23 24 27 27 30 30 33 34 36 36 39 40 41 41 22 31 26 33 34 39 40 37 38 37 38 43 44 43 44 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1200 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3DC3000000000000000000000000000000000000306000000000000000014000001F08100820000D28C19814320882C00210884221D21880020000200000088881880088086032809131946000249600888807989FC28E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[[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]-4-methyl-5-oxo-pentanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[[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]-4-methyl-5-oxopentanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[[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]-4-methyl-5-oxopentanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[[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]-4-methyl-5-oxopentanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[[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]-4-methyl-5-oxidanylidene-pentanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[[2-[[2-amino-1-[4-[difluoro(phosphono)methyl]benzyl]-2-keto-ethyl]amino]-1-[4-[difluoro(phosphono)methyl]benzyl]-2-keto-ethyl]amino]-5-keto-4-methyl-valeric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H31F4N3O11P2/c1-14(2-11-21(34)35)23(37)33-20(13-16-5-9-18(10-6-16)26(29,30)46(42,43)44)24(38)32-19(22(31)36)12-15-3-7-17(8-4-15)25(27,28)45(39,40)41/h3-10,14,19-20H,2,11-13H2,1H3,(H2,31,36)(H,32,38)(H,33,37)(H,34,35)(H2,39,40,41)(H2,42,43,44) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XYROALMFRCBVKR-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 699.13699546 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H31F4N3O11P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 699.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CCC(=O)O)C(=O)NC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)NC(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CCC(=O)O)C(=O)NC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)NC(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 254 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 699.13699546 46 3 0 3 0 0 0 0 1 -1