49850238 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 8 8 8 8 8 8 8 8 8 7 7 7 7 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 5 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 2 3 3 4 4 5 5 6 6 7 8 9 10 10 10 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 21 22 22 23 24 25 25 25 25 26 26 26 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 35 35 36 36 37 38 38 39 39 40 41 42 43 43 44 20 21 18 52 19 53 22 55 45 75 45 76 31 33 37 11 21 23 24 23 24 27 31 61 28 37 70 33 71 72 41 43 42 44 19 20 46 21 47 22 48 49 50 51 54 33 26 27 56 57 29 30 58 45 59 31 32 60 62 63 64 65 66 67 34 68 69 35 36 38 73 39 74 41 40 77 40 78 79 42 80 44 81 82 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 18 2 19 20 46 1 1 19 3 21 18 47 2 1 20 1 18 22 48 1 1 21 1 10 19 49 1 1 27 13 25 45 59 1 1 28 14 32 31 60 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 80 81 82 5.5631 3.6663 2.994 6.8364 2.269 4.001 3.135 6.8364 6.5991 4.7541 5.5631 4.2541 4.001 5.7331 5.4352 8.3312 8.3312 4.2541 3.9451 5.2541 4.7541 5.8419 3.9451 5.2541 2.269 1.403 3.135 4.8671 0.5369 1.403 4.001 4.8671 5.8419 4.001 4.001 3.135 6.5991 3.135 2.269 2.269 7.4651 7.4651 9.1972 9.1972 3.135 3.6417 3.8481 5.8665 4.2017 5.2846 6.0128 3.9185 2.5333 3.3554 7.2008 1.8705 2.6675 0.866 3.135 5.404 4.538 0.2269 0 0.8469 2.023 1.403 0.783 5.0791 5.4776 5.7331 5.7996 4.8186 4.538 3.135 2.269 4.001 3.135 1.732 1.732 6.9282 9.7341 9.7341 2.3561 0.596 2.6651 0.7005 16.8268 16.8268 13.3268 6.1872 12.3268 3.9438 4.5316 5.4827 14.8268 13.8268 7.2052 13.3268 15.3268 1.405 2.3561 1.405 2.9438 0.596 4.5316 5.4827 14.8268 15.3268 15.3268 13.3268 14.8268 16.3268 13.8268 12.3268 6.2917 11.8268 10.8268 12.3268 13.3268 10.3268 11.8268 10.8268 13.8268 14.8268 13.8268 14.8268 16.3268 1.502 2.9684 1.502 3.2253 0.3242 0 0.0296 2.2502 4.34 0.1989 14.3519 14.3519 15.6368 14.7068 13.0168 15.1368 15.3638 14.5168 14.2899 16.3268 16.9468 16.3268 11.7442 12.4345 14.4468 7.7068 7.27 10.5168 12.9468 17.4468 17.4468 9.7068 12.1368 10.5168 15.1368 13.5168 15.1368 8 8 8 8 8 8 8 8 8 5 5 6 6 5 5 8 8 8 8 8 8 8 8 10 10 11 12 12 16 16 17 17 18 19 20 21 27 28 34 34 35 36 38 39 41 43 11 23 24 23 24 41 43 42 44 2 3 22 10 13 14 35 36 38 39 40 40 42 44 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 804 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 00000371F27BFC000000000000000000000000000001624000003C400000000000000001F000281E00180800000D3CE19F063F9096C81600AA033777740092802F3792A01DD881B874C88B787AC0D9319E60882F9E02DB88C7F8B8828E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide;[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide;[(1R)-3-methyl-1-[[(2S)-1-oxo-2-[[oxo(2-pyrazinyl)methyl]amino]-3-phenylpropyl]amino]butyl]boronic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;[(1<I>R</I>)-3-methyl-1-[[(2<I>S</I>)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]butyl]boronic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide;[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazinoylamino)propanoyl]amino]butyl]boronic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H25BN4O4.C8H12N4O5/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16;9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25);2-5,8,13-15H,1H2,(H2,9,16)/t15-,17-;3-,4-,5-,8-/m01/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ACMSCXCMCILMLL-GPUSZIPSSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 628.2776550 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H37BN8O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 628.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 B(C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O.C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 B([C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O.C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 268 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 628.2776550 45 6 6 0 0 0 0 0 2 -1