59875006 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 15 15 9 9 9 9 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 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 8 9 10 11 12 13 14 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 27 27 27 28 28 30 30 31 31 32 32 34 34 34 35 35 36 36 37 38 39 39 39 41 42 43 43 43 11 12 15 40 13 14 16 44 40 40 44 44 24 30 70 29 33 71 72 73 74 21 29 51 23 24 52 27 66 67 33 68 69 22 24 45 26 46 47 25 33 48 28 49 50 31 32 29 30 53 35 36 43 54 37 55 38 56 37 38 40 41 57 42 58 59 60 41 42 44 61 62 63 64 65 1 1 2 1 1 1 2 1 1 1 1 1 2 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 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 21 17 22 24 45 3 1 23 18 25 33 48 3 1 27 19 29 30 53 3 1 30 8 27 43 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 11.1972 3.403 12.1972 10.1972 4.769 3.769 9.4651 12.0632 12.0632 6.001 11.1972 12.1972 2.5369 3.903 10.1972 2.903 10.3312 8.5991 10.3312 6.8671 10.3312 11.1972 7.7331 9.4651 7.7331 11.1972 11.1972 6.8671 11.1972 12.0632 10.3312 12.0632 6.8671 11.1972 6.001 6.8671 10.3312 12.0632 5.135 11.1972 5.135 6.001 12.9292 4.269 10.8681 11.4092 11.8078 7.7331 8.3437 7.9451 9.7942 8.5991 10.6603 12.6002 9.7942 12.6002 6.001 7.404 9.7942 12.6002 4.5981 6.001 13.2392 13.4662 12.6192 10.3312 9.7942 6.3301 7.404 12.6002 11.7341 12.5072 2 3.593 4.25 2.75 3.25 3.25 3.116 1.384 0.25 -5.25 -2.25 -0.75 5.25 4.25 3.25 3.616 4.25 1.884 -2.25 -1.25 -4.25 -2.25 -1.25 -0.75 -0.75 -0.75 0.25 0.25 -3.75 0.75 -2.75 -4.25 0.75 0.75 -1.25 2.25 0.25 1.75 1.75 1.75 1.75 3.25 0.75 2.25 -3.75 2.25 -1.56 -1.3326 -0.6423 -1.37 0.1423 0.8326 -2.56 -1.87 -3.44 -4.56 0.44 0.44 -0.37 2.06 2.06 2.06 0.44 2.87 -4.2869 -3.44 -3.2131 -4.87 -3.94 -2.56 -2.56 -5.56 5.56 4.7869 2.94 4.153 3 3 8 8 3 8 8 3 8 8 8 8 8 8 8 8 21 23 26 26 27 28 28 30 31 32 34 34 35 36 39 39 22 25 31 32 19 35 36 8 37 38 37 38 41 42 41 42 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1120 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 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BBDC3000000000000000000000000000000000000306000000000000000014000001F08100820000C3CE19816320082C002108842215210800200002000000888818800880A703680913194600022B6008888071888C08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [[4-[3-amino-2-[[2-[(2-amino-3-hydroxy-butanoyl)amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxo-propyl]phenyl]-difluoro-methyl]phosphonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [[4-[3-amino-2-[[2-[(2-amino-3-hydroxy-1-oxobutyl)amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [[4-[3-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [[4-[3-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [[4-[3-azanyl-2-[[2-[(2-azanyl-3-oxidanyl-butanoyl)amino]-3-[4-[bis(fluoranyl)-phosphono-methyl]phenyl]propanoyl]amino]-3-oxidanylidene-propyl]phenyl]-bis(fluoranyl)methyl]phosphonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [[4-[3-amino-2-[[2-[(2-amino-3-hydroxy-butanoyl)amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-keto-propyl]phenyl]-difluoro-methyl]phosphonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H30F4N4O10P2/c1-12(33)19(29)22(36)32-18(11-14-4-8-16(9-5-14)24(27,28)44(40,41)42)21(35)31-17(20(30)34)10-13-2-6-15(7-3-13)23(25,26)43(37,38)39/h2-9,12,17-19,33H,10-11,29H2,1H3,(H2,30,34)(H,31,35)(H,32,36)(H2,37,38,39)(H2,40,41,42) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RTXPZNXEVNGYJK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 672.13732981 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H30F4N4O10P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 672.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(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)N)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(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)N)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 263 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 672.13732981 44 4 0 4 0 0 0 0 1 -1