16746584 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 22 22 23 24 24 24 25 26 26 26 27 27 27 28 28 28 31 31 31 32 14 15 15 22 29 21 29 30 13 21 43 23 32 64 24 30 63 25 32 12 13 33 34 16 17 35 15 36 18 19 20 37 38 39 40 41 42 44 45 46 47 48 49 50 51 52 23 26 27 28 25 29 31 53 30 54 55 56 57 58 59 60 61 62 65 66 67 68 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 7 11 15 36 1 1 24 9 31 29 53 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 10.3668 11.2328 3.4863 7.7687 4.6453 6.6668 9.5008 9.4438 6.1316 8.1348 8.6348 8.6348 9.5008 11.2328 10.3668 7.7687 9.5008 12.0989 10.7328 11.7328 8.6348 2.7431 8.6348 5.1805 7.8258 2 2.074 3.4123 4.4374 6.8747 4.9726 9.1348 8.0242 8.4227 8.0978 10.0377 8.0787 7.2318 7.4587 9.8108 10.0377 9.1908 10.0377 12.4089 12.6358 11.7889 11.2698 10.4228 10.1959 11.1959 12.0428 12.2698 5.3094 1.5851 1.5392 2.4149 2.5348 1.6592 1.6133 2.9515 3.8271 3.873 6.2604 10.0334 5.579 4.8437 4.3661 9.4992 2.5226 1.0226 -2.4764 0.0226 -3.7635 -0.778 0.0226 -2.0652 -2.4253 -3.0162 1.5226 2.5226 1.0226 3.0226 1.5226 3.0226 3.0226 3.5226 3.8886 2.1566 -0.4774 -3.1455 -1.4774 -2.1163 -2.0652 -3.8146 -2.4024 -3.8886 -2.7854 -1.7562 -1.1381 -3.0162 1.6303 0.94 2.2126 0.7126 3.5596 3.3326 2.4857 2.4857 3.3326 3.5596 -0.2874 2.9857 3.8326 4.0596 4.1986 4.4256 3.5786 1.8466 1.6197 2.4666 -2.7227 -3.3539 -4.2295 -4.2754 -1.9875 -1.9416 -2.8172 -4.3035 -4.3494 -3.4738 -3.0317 -1.8736 -1.0092 -0.5317 -1.267 -3.5178 8 8 8 8 5 8 6 8 8 10 10 13 23 24 23 32 25 32 7 25 9 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 696 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB800000000000000000000000000000160000000000000000000000000018000001E00100000000D6CC19604079816C99400A80105F17C0080802D9710A0015981A8544082481A40C8201701884C1602D001608D00000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl (2S)-2-[[4-[[(1S)-2-tert-butoxy-1-methyl-2-oxo-ethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methyl-pentanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-4-methyl-2-[[[4-[[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]pentanoic acid tert-butyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>tert</I>-butyl (2<I>S</I>)-4-methyl-2-[[4-[[(2<I>S</I>)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1<I>H</I>-imidazole-5-carbonyl]amino]pentanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-propan-2-yl]carbamoyl]-1H-imidazol-5-yl]carbonylamino]pentanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[4-[[(1S)-2-tert-butoxy-2-keto-1-methyl-ethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methyl-valeric acid tert-butyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H36N4O6/c1-12(2)10-14(20(30)32-22(7,8)9)26-18(28)16-15(23-11-24-16)17(27)25-13(3)19(29)31-21(4,5)6/h11-14H,10H2,1-9H3,(H,23,24)(H,25,27)(H,26,28)/t13-,14-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BHEFHSCQSORRQM-KBPBESRZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.26348488 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H36N4O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC(C(=O)OC(C)(C)C)NC(=O)C1=C(N=CN1)C(=O)NC(C)C(=O)OC(C)(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H](C(=O)OC(C)(C)C)NC(=O)C1=C(NC=N1)C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 140 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.26348488 32 2 2 0 0 0 0 0 1 -1