44330510 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 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 7 -1 8 -1 1 1 1 1 2 3 4 5 6 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 38 38 38 7 8 9 39 39 39 27 28 34 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 38 36 37 39 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 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 2.9749 3.7273 4.1724 10.215 10.1848 9.8901 2 2.7524 3.1974 11.8978 9.7994 8.235 13.6299 13.6299 14.4959 12.7639 14.4959 15.3619 15.3619 12.7639 11.8978 12.7988 10.7744 13.0213 11.3978 12.3978 10.9969 9.5047 8.5297 7.8496 6.8746 6.1945 6.5799 8.9152 4.9248 5.2195 5.605 8.6204 3.9499 13.093 13.0193 13.4178 14.8944 14.0974 12.1533 12.5518 14.0974 14.8944 15.9725 15.574 15.574 15.9725 13.3744 12.9759 11.2873 11.6858 12.9368 13.4188 10.5696 13.5799 13.4079 11.5358 10.8392 12.9564 12.2599 9.3777 7.9253 7.6087 8.3704 7.6305 6.3772 7.0016 4.7978 5.4222 9.2129 8.4376 8.028 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 4.9768 2.4896 -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 1.5172 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 5 6 8 8 8 8 8 8 23 29 31 31 32 33 35 35 11 12 32 33 36 37 36 37 -2 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 875 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B3982000000000000000000000000000000000000306000000580000000010000001F08100020000D28C19814320083C000108842215210800200002000000888818800880860328091319420002096008888071888C08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-acetamido-N-[(3S)-1-(3-cyclohexylpropyl)-2-oxo-azepan-3-yl]-3-[4-[difluoro(phosphonato)methyl]phenyl]propanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-acetamido-N-[(3S)-1-(3-cyclohexylpropyl)-2-oxo-3-azepanyl]-3-[4-[difluoro(phosphonato)methyl]phenyl]propanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-acetamido-<I>N</I>-[(3<I>S</I>)-1-(3-cyclohexylpropyl)-2-oxoazepan-3-yl]-3-[4-[difluoro(phosphonato)methyl]phenyl]propanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-acetamido-N-[(3S)-1-(3-cyclohexylpropyl)-2-oxoazepan-3-yl]-3-[4-[difluoro(phosphonato)methyl]phenyl]propanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-acetamido-3-[4-[bis(fluoranyl)-phosphonato-methyl]phenyl]-N-[(3S)-1-(3-cyclohexylpropyl)-2-oxidanylidene-azepan-3-yl]propanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-acetamido-N-[(3S)-1-(3-cyclohexylpropyl)-2-keto-azepan-3-yl]-3-[4-[difluoro(phosphonato)methyl]phenyl]propionamide 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)/p-2/t23-,24-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FFADFKAUBUZNPR-ZEQRLZLVSA-L Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 569.24662926 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C27H38F2N3O6P-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 569.6 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 2019.06.18 142 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 569.24662926 39 2 2 0 0 0 0 0 1 -1