44330511 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 15 9 9 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 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 2 3 4 5 6 7 8 10 10 10 11 11 11 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 28 29 29 30 30 30 31 31 32 32 33 33 34 35 35 35 36 37 39 39 39 7 8 9 38 38 38 27 28 34 78 79 21 22 27 23 28 66 29 34 70 14 15 16 40 17 41 42 18 43 44 20 45 46 19 47 48 19 49 50 51 52 21 53 54 55 56 24 57 58 25 27 59 26 60 61 26 62 63 64 65 29 30 67 31 68 69 32 33 36 71 37 72 39 36 37 38 73 74 75 76 77 1 1 2 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 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 2 1 1 2 1 1 1 1 1 1 1 23 11 25 27 59 1 1 29 12 30 28 67 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 3.3966 4.149 4.5941 10.6367 10.6065 10.3118 2.4217 3.1741 3.6192 12.3195 10.2211 8.6567 14.0516 14.0516 14.9176 13.1856 14.9176 15.7836 15.7836 13.1856 12.3195 13.2205 11.1961 13.443 11.8195 12.8195 11.4186 9.9264 8.9514 8.2713 7.2964 6.6162 7.0016 9.3369 5.3465 5.6412 6.0267 4.3716 9.0421 13.5147 13.441 13.8395 15.3162 14.5191 12.575 12.9735 14.5191 15.3162 16.3942 15.9957 15.9957 16.3942 13.7962 13.3976 11.709 12.1075 13.3585 13.8405 10.7577 14.0016 13.8296 11.9575 11.2609 13.3781 12.6816 9.7994 8.347 8.0304 8.7921 8.0522 6.7989 7.4233 5.2195 5.8439 9.6346 8.8594 8.4496 2 2.5817 2.7122 1.5147 3.4646 -0.6664 2.8432 3.7987 2.9347 1.7372 3.6871 -0.4768 1.1545 3.2882 -3.4768 -4.4768 -2.9768 -2.9768 -4.9768 -3.4768 -4.4768 -1.9768 -1.4768 -0.0429 0.932 0.932 1.7138 1.7138 -0.0429 2.1101 2.3326 1.5996 1.8221 1.089 2.7777 4.0212 2.2671 1.3116 3.0002 2.4896 4.9768 -3.7868 -4.3692 -5.0594 -2.5019 -2.5019 -2.8692 -3.5594 -5.4518 -5.4518 -3.5845 -2.8942 -5.0594 -4.3692 -2.0845 -1.3942 -1.3692 -2.0594 -0.6474 -0.0429 0.4936 0.663 1.4167 2.3183 1.9828 1.9828 2.3183 0.7 2.4706 1.0283 1.2632 3.4262 0.4966 3.2322 0.8571 3.5926 5.1596 5.5693 4.7941 2.4802 1.5545 5 6 8 8 8 8 8 8 23 29 31 31 32 33 35 35 11 12 32 33 36 37 36 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 887 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B3982000000000000000000000000000000000000306000000580000000010000001F08100820000D28C19814320083C000108842215210800200002000000888818800880860328091319420002096008888071888C08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [[4-[(2S)-2-acetamido-3-[[(3S)-1-(3-cyclohexylpropyl)-2-oxo-azepan-3-yl]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-[[(3S)-1-(3-cyclohexylpropyl)-2-oxo-3-azepanyl]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-[[(3<I>S</I>)-1-(3-cyclohexylpropyl)-2-oxoazepan-3-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-[[(3S)-1-(3-cyclohexylpropyl)-2-oxoazepan-3-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-[[(3S)-1-(3-cyclohexylpropyl)-2-oxidanylidene-azepan-3-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-[[(3S)-1-(3-cyclohexylpropyl)-2-keto-azepan-3-yl]amino]-3-keto-propyl]phenyl]-difluoro-methyl]phosphonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C27H40F2N3O6P/c1-19(33)30-24(18-21-12-14-22(15-13-21)27(28,29)39(36,37)38)25(34)31-23-11-5-6-16-32(26(23)35)17-7-10-20-8-3-2-4-9-20/h12-15,20,23-24H,2-11,16-18H2,1H3,(H,30,33)(H,31,34)(H2,36,37,38)/t23-,24-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FFADFKAUBUZNPR-ZEQRLZLVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 571.26227933 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C27H40F2N3O6P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 571.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)NC2CCCCN(C2=O)CCCC3CCCCC3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)N[C@@H](CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)N[C@H]2CCCCN(C2=O)CCCC3CCCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 136 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 571.26227933 39 2 2 0 0 0 0 0 1 -1