67550016 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 15 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 1 1 1 1 1 1 1 1 1 1 1 1 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 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 20 20 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 30 30 31 31 32 32 33 33 34 5 6 7 21 15 19 21 62 63 14 15 40 12 21 49 19 22 50 12 13 35 36 15 37 17 18 38 16 19 39 20 41 42 43 44 45 46 47 48 24 25 23 51 52 26 53 54 27 55 28 56 30 31 29 57 29 58 59 32 60 33 61 34 64 34 65 66 1 1 2 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 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 12 9 11 15 37 1 1 14 8 16 19 39 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 3.403 5.135 7.7331 4.269 2.5369 2.903 3.903 6.8671 5.135 8.5991 6.8671 6.001 6.8671 6.8671 6.001 6.001 7.7331 6.001 7.7331 6.001 4.269 9.4651 10.3312 6.8671 5.135 11.1972 6.8671 5.135 6.001 12.0632 11.1972 12.9292 12.0632 12.9292 7.0791 7.4776 5.4641 6.3301 6.3301 7.404 5.789 5.3905 8.0431 8.27 7.4231 6.311 5.4641 5.691 5.135 8.5991 9.0666 9.8637 10.7297 9.9326 7.404 4.5981 7.404 4.5981 6.001 12.0632 10.6603 2 2.283 13.4662 12.0632 13.4662 2.5 0.5 -2 1 3 1.634 3.366 0.5 2.5 -0.5 2.5 2 3.5 -0.5 1 -1 4 4 -1 -2 2 -1 -0.5 -2.5 -2.5 -1 -3.5 -3.5 -4 -0.5 -2 -1 -2.5 -2 1.9174 2.6077 1.69 3.19 -0.19 0.81 -0.4174 -1.1077 3.4631 4.31 4.5369 4.5369 4.31 3.4631 3.12 0.12 -1.475 -1.475 -0.0251 -0.0251 -2.19 -2.19 -3.81 -3.81 -4.62 0.12 -2.31 2.69 1.634 -0.69 -3.12 -2.31 5 6 8 8 8 8 8 8 8 8 8 8 8 8 12 14 20 20 24 25 26 26 27 28 30 31 32 33 9 8 24 25 27 28 30 31 29 29 32 33 34 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 714 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3802000000000000000000000000000000000000306000000000000000014000001E08100820000D28C19804320082C000108842215210800200002000000888818800880860328091319420002096008888071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S)-1-[[(1S)-1-benzyl-2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]-3-methyl-butyl]carbamoylphosphonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]pentan-2-yl]amino]-oxomethyl]phosphonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>S</I>)-4-methyl-1-oxo-1-[[(2<I>S</I>)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]pentan-2-yl]carbamoylphosphonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]pentan-2-yl]carbamoylphosphonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]pentan-2-yl]carbamoylphosphonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S)-1-[[(1S)-1-benzyl-2-keto-2-(phenethylamino)ethyl]carbamoyl]-3-methyl-butyl]carbamoylphosphonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H32N3O6P/c1-17(2)15-20(27-24(30)34(31,32)33)23(29)26-21(16-19-11-7-4-8-12-19)22(28)25-14-13-18-9-5-3-6-10-18/h3-12,17,20-21H,13-16H2,1-2H3,(H,25,28)(H,26,29)(H,27,30)(H2,31,32,33)/t20-,21-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IFRUQKRGYLPFTQ-SFTDATJTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 489.20287275 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H32N3O6P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 489.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NCCC2=CC=CC=C2)NC(=O)P(=O)(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCCC2=CC=CC=C2)NC(=O)P(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 145 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 489.20287275 34 2 2 0 0 0 0 0 1 -1