70299260 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 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 15 9 9 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 8 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 26 27 27 27 28 28 28 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 39 39 39 40 40 41 41 41 42 42 42 43 43 44 44 45 46 46 46 47 48 50 50 50 8 9 10 49 49 49 24 29 38 45 110 111 15 16 24 21 29 74 25 38 79 35 45 102 17 51 52 18 53 54 19 55 56 20 57 58 22 59 60 23 61 62 24 32 63 27 64 65 28 66 67 26 29 68 33 34 69 30 70 71 31 72 73 36 75 76 37 77 78 80 81 82 83 84 85 86 87 88 38 39 89 41 90 91 42 92 93 40 94 95 43 44 96 97 98 99 100 101 47 103 48 104 50 47 48 49 105 106 107 108 109 1 1 2 1 1 1 2 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 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 1 1 1 2 1 1 2 1 1 1 1 1 1 1 21 12 24 32 63 3 1 25 13 26 29 68 1 1 35 14 39 38 89 2 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 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 5.4641 6.4641 4.4641 6.3301 7.1962 3.732 2.866 5.4641 6.4641 4.4641 8.0622 6.3301 5.4641 3.732 8.0622 8.9282 8.9282 9.7942 8.9282 10.6603 7.1962 9.7942 11.5263 7.1962 5.4641 4.5981 9.7942 12.3923 6.3301 10.6603 13.2583 8.0622 4.5981 3.732 4.5981 10.6603 14.1244 4.5981 5.4641 5.4641 11.5263 14.9904 4.5981 6.3301 2.866 5.4641 4.5981 6.3301 5.4641 2 7.4516 7.8501 9.3267 8.5297 9.5388 9.1403 9.3957 10.1928 8.3176 8.7162 11.0588 10.2617 6.6592 10.4048 10.0063 11.1278 11.9248 6.001 4.5981 9.1836 9.5822 12.7908 11.9938 5.7932 11.2708 10.8723 12.8598 13.6569 6.001 8.3722 8.5991 7.7522 3.9781 4.5981 5.2181 4.042 3.1951 3.422 4.5981 10.0497 10.4482 14.5229 13.7258 5.6762 6.0747 11.2163 12.0632 11.8363 14.6804 15.5273 15.3004 3.732 4.0611 6.8671 4.0611 6.8671 2.31 1.4631 1.69 6.001 6.7741 8.095 7.095 7.095 -3.405 0.095 1.095 1.595 9.095 8.095 8.095 -3.405 -1.405 1.095 3.095 -4.405 -2.905 -4.905 -3.405 -5.905 -2.905 -1.905 -6.405 -3.405 -2.905 0.095 -0.405 -7.405 -2.905 -0.405 -7.905 -3.405 -1.405 -1.405 0.095 2.595 -8.905 -2.905 1.595 3.095 4.095 -9.405 -3.405 4.595 4.595 2.595 6.095 5.595 5.595 7.095 3.095 -4.2973 -4.9876 -2.43 -2.43 -5.0127 -4.3224 -3.88 -3.88 -5.7973 -6.4876 -2.43 -2.43 -2.215 -6.5127 -5.8224 -3.88 -3.88 0.405 0.215 -7.2973 -7.9876 -2.43 -2.43 -1.715 -8.0127 -7.3224 -3.88 -3.88 1.405 -1.9419 -1.095 -0.8681 -1.405 -2.025 -1.405 0.6319 0.405 -0.4419 3.215 -8.7973 -9.4876 -2.43 -2.43 2.5124 3.2027 -9.9419 -9.715 -8.8681 -3.9419 -3.715 -2.8681 3.715 4.285 4.285 5.905 5.905 3.6319 3.405 2.5581 9.405 8.6319 3 6 5 8 8 8 8 8 8 21 25 35 40 40 43 44 46 46 32 13 14 43 44 47 48 47 48 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1070 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 25 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07FB982000000000000000000000000000000000000300000000000000000010000001F08100820000D28C19814320083C000108842215210800200002000000888818800880860328091319420002096008888071888C08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [[4-[(2S)-2-acetamido-3-[[(1S)-1-[[2-(dioctylamino)-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]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-[(2S)-2-acetamido-3-[[(2S)-1-[[1-(dioctylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [[4-[(2<I>S</I>)-2-acetamido-3-[[(2<I>S</I>)-1-[[1-(dioctylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [[4-[(2S)-2-acetamido-3-[[(2S)-1-[[1-(dioctylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [[4-[(2S)-2-acetamido-3-[[(2S)-1-[[1-(dioctylamino)-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-propyl]phenyl]-bis(fluoranyl)methyl]phosphonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [[4-[(2S)-2-acetamido-3-[[(1S)-1-[[2-(dioctylamino)-2-keto-1-methyl-ethyl]carbamoyl]-2-methyl-propyl]amino]-3-keto-propyl]phenyl]-difluoro-methyl]phosphonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C36H61F2N4O7P/c1-7-9-11-13-15-17-23-42(24-18-16-14-12-10-8-2)35(46)27(5)39-34(45)32(26(3)4)41-33(44)31(40-28(6)43)25-29-19-21-30(22-20-29)36(37,38)50(47,48)49/h19-22,26-27,31-32H,7-18,23-25H2,1-6H3,(H,39,45)(H,40,43)(H,41,44)(H2,47,48,49)/t27?,31-,32-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 USKXYXJMYRIFHE-HUSUQQPPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 730.42459362 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C36H61F2N4O7P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 730.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCN(CCCCCCCC)C(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)NC(=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCN(CCCCCCCC)C(=O)C(C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)NC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 165 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 730.42459362 50 3 2 1 0 0 0 0 1 -1