56979715 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 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 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 23 23 23 24 24 24 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 34 34 34 35 35 35 36 36 37 37 37 38 38 38 39 39 40 40 41 41 41 42 43 44 46 46 46 8 9 10 45 45 45 22 25 32 42 98 99 15 16 22 21 25 62 17 32 67 30 42 84 19 47 48 20 49 50 18 25 51 28 29 52 23 53 54 24 55 56 22 31 57 26 58 59 27 60 61 33 63 64 34 65 66 69 70 71 72 73 74 32 35 68 75 76 77 37 78 79 38 80 81 36 82 83 39 40 85 86 87 88 89 90 43 91 44 92 43 44 45 46 93 94 95 96 97 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 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 17 13 18 25 51 1 1 21 12 22 31 57 3 1 30 14 32 35 68 1 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 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 5.4641 4.5981 8.9282 9.7942 7.1962 7.1962 8.9282 10.6603 6.3301 9.7942 11.5263 4.5981 3.732 4.5981 8.0622 4.5981 9.7942 12.3923 5.4641 5.4641 10.6603 13.2583 4.5981 6.3301 5.4641 2.866 4.5981 6.3301 5.4641 2 7.4516 7.8501 9.3267 8.5297 6.001 4.5981 9.5388 9.1403 9.3957 10.1928 6.6592 8.3176 8.7162 11.0588 10.2617 5.7932 10.4048 10.0063 11.1278 11.9248 6.001 4.5981 3.9781 4.5981 5.2181 4.042 3.1951 3.422 8.3722 8.5991 7.7522 9.1836 9.5822 12.7908 11.9938 5.6762 6.0747 3.732 10.3503 11.1972 10.9703 12.9483 13.7953 13.5683 4.0611 6.8671 4.0611 6.8671 2.31 1.4631 1.69 6.001 6.7741 7.345 6.345 6.345 -4.155 -0.655 0.345 0.845 8.345 7.345 7.345 -4.155 -2.155 0.345 2.345 -5.155 -3.655 -0.655 -1.155 -5.655 -4.155 -2.655 -3.655 -6.655 -3.655 -1.155 -7.155 -4.155 -2.155 -0.655 1.845 -2.155 0.845 -8.155 -3.655 2.345 3.345 -8.655 -4.155 3.845 3.845 5.345 1.845 4.845 4.845 6.345 2.345 -5.0473 -5.7376 -3.18 -3.18 -0.345 -0.535 -5.7627 -5.0724 -4.63 -4.63 -2.965 -6.5473 -7.2376 -3.18 -3.18 -2.465 -7.2627 -6.5724 -4.63 -4.63 0.655 2.465 -2.155 -2.775 -2.155 -0.1181 -0.345 -1.1919 -2.6919 -1.845 -1.6181 -8.0473 -8.7376 -3.18 -3.18 1.7624 2.4527 2.965 -9.1919 -8.965 -8.1181 -4.6919 -4.465 -3.6181 3.535 3.535 5.155 5.155 2.8819 2.655 1.8081 8.655 7.8819 6 3 6 8 8 8 8 8 8 17 21 30 36 36 39 40 41 41 13 31 14 39 40 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 1010 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 21 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-[(2R)-2-acetamido-3-[[(1S)-1-[[2-(dihexylamino)-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-[(2R)-2-acetamido-3-[[(2S)-1-[[1-(dihexylamino)-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>R</I>)-2-acetamido-3-[[(2<I>S</I>)-1-[[1-(dihexylamino)-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-[(2R)-2-acetamido-3-[[(2S)-1-[[1-(dihexylamino)-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-[(2R)-2-acetamido-3-[[(2S)-1-[[1-(dihexylamino)-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-[(2R)-2-acetamido-3-[[(1S)-1-[[2-(dihexylamino)-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/C32H53F2N4O7P/c1-7-9-11-13-19-38(20-14-12-10-8-2)31(42)23(5)35-30(41)28(22(3)4)37-29(40)27(36-24(6)39)21-25-15-17-26(18-16-25)32(33,34)46(43,44)45/h15-18,22-23,27-28H,7-14,19-21H2,1-6H3,(H,35,41)(H,36,39)(H,37,40)(H2,43,44,45)/t23?,27-,28+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VSMBWVBVCNNZOS-ISJPVSPGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 674.36199336 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C32H53F2N4O7P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 674.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCN(CCCCCC)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 CCCCCCN(CCCCCC)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 2021.05.07 674.36199336 46 3 2 1 0 0 0 0 1 -1