387447 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 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 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 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 12 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 25 26 26 27 13 28 46 28 47 20 11 13 34 12 20 43 24 26 25 27 10 11 29 30 15 16 31 28 32 13 14 33 17 35 36 37 38 39 40 41 42 18 19 21 44 22 45 24 23 48 23 49 50 25 51 27 52 53 2 1 1 1 1 2 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 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 11 5 9 28 32 1 1 12 6 14 13 33 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 4.5981 3.732 5.4641 8.0622 5.4641 7.1962 9.7942 9.7942 3.732 2.866 4.5981 6.3301 5.4641 6.3301 2 2.866 5.4641 5.4641 4.5981 8.0622 4.5981 3.732 3.732 8.9282 8.9282 10.6603 10.6603 4.5981 3.3335 4.1306 3.403 4.5981 6.8671 6.001 6.5422 6.9407 1.69 1.4631 2.31 3.486 2.866 2.246 7.1962 6.001 4.5981 3.732 5.4641 4.5981 3.1951 3.1951 8.3913 11.1972 11.1972 -0.56 2.94 2.94 -1.56 0.94 -0.06 -0.56 1.44 0.94 1.44 1.44 -0.56 -0.06 -1.56 0.94 2.44 -2.06 -3.06 -1.56 -0.56 -3.56 -2.06 -3.06 -0.06 0.94 -0.06 0.94 2.44 0.4651 0.4651 1.75 0.82 -0.87 1.25 -2.1426 -1.4523 1.4769 0.63 0.4031 2.44 3.06 2.44 0.56 -3.37 -0.94 3.56 3.56 -4.18 -1.75 -3.37 1.25 -0.37 1.25 8 8 8 8 5 5 8 8 8 8 8 8 8 8 7 7 8 8 11 12 17 17 18 19 21 22 24 26 24 26 25 27 5 6 18 19 21 22 23 23 25 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 500 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E27BB8000000000000000000000000000000000000003C400000000000000001C000281E00100800000D28C19E043E8092C81000A8033577540082802437122008D881B874C808607AC0D131942088209600C888C71888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(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 2021.10.14 [(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 2021.10.14 [(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 2021.10.14 [(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 2021.10.14 [(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 2021.10.14 [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazinoylamino)propanoyl]amino]butyl]boronic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H25BN4O4/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/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GXJABQQUPOEUTA-RDJZCZTQSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.1968855 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H25BN4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 B(C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 B([C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 124 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.1968855 28 2 2 0 0 0 0 0 1 -1