5287986 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 8 8 8 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 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 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 19 19 19 20 20 20 21 21 21 23 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 16 18 24 61 12 16 39 10 22 40 18 19 44 11 51 52 17 22 22 57 58 11 14 31 16 32 13 18 33 15 34 35 17 36 37 20 21 38 41 42 23 24 43 45 46 47 48 49 50 25 53 54 55 56 26 27 28 59 29 60 30 62 30 63 64 2 2 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 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 2 1 1 1 1 10 5 11 14 31 1 1 11 7 10 16 32 1 1 12 4 13 18 33 1 1 19 6 23 24 43 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 8.0622 4.5981 2.866 7.1962 10.6603 5.4641 8.9282 11.5263 12.3923 9.7942 8.9282 6.3301 6.3301 9.7942 5.4641 8.0622 10.6603 5.4641 4.5981 5.4641 4.5981 11.5263 4.5981 3.732 3.732 2.866 3.732 2 2.866 2 10.5304 9.4651 6.8671 6.9407 6.5422 9.5822 9.1836 5.4641 7.1962 10.6603 11.0588 10.2617 4.5981 6.001 6.0841 5.4641 4.8441 4.2881 4.0611 4.9081 8.3913 9.4651 4.8101 5.2087 4.1306 3.3335 12.9292 12.3923 2.866 4.269 2.3291 1.4631 2.866 1.4631 2.25 1.25 -0.75 0.75 0.75 -0.25 -0.25 2.25 0.75 1.25 0.75 1.25 2.25 2.25 2.75 1.25 2.75 0.75 -0.75 3.75 2.25 1.25 -1.75 -0.25 -2.25 -1.75 -3.25 -2.25 -3.75 -3.25 1.675 0.44 1.56 2.1423 2.8326 2.8326 2.1423 2.13 0.13 0.13 3.225 3.225 -0.13 -0.56 3.75 4.37 3.75 2.7869 1.94 1.7131 -0.56 -0.56 -2.3326 -1.6423 0.2249 0.2249 1.06 0.13 -1.13 -3.56 -0.44 -1.94 -4.37 -3.56 6 6 6 5 8 8 8 8 8 8 10 11 12 19 25 25 26 27 28 29 31 7 4 6 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 591 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB000000000000000000000000000000000000000304000000000000000010000001E00100800000D28E19806330082C00200A802215234000200012000000988818800888A703A80D93194600024960298880798C1A00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-amino-2-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]acetyl]amino]-N-[(1S)-1-benzyl-2-hydroxy-ethyl]-4-methyl-pentanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-amino-2-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-1-oxoethyl]amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methylpentanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-[[(2<I>S</I>)-2-amino-2-[(6<I>R</I>)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]acetyl]amino]-<I>N</I>-[(2<I>S</I>)-1-hydroxy-3-phenylpropan-2-yl]-4-methylpentanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-amino-2-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]acetyl]amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methylpentanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-azanyl-2-[(6R)-2-azanyl-1,4,5,6-tetrahydropyrimidin-6-yl]ethanoyl]amino]-4-methyl-N-[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]pentanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-amino-2-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]acetyl]amino]-N-[(1S)-1-benzyl-2-hydroxy-ethyl]-4-methyl-valeramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H34N6O3/c1-13(2)10-17(26-20(30)18(22)16-8-9-24-21(23)27-16)19(29)25-15(12-28)11-14-6-4-3-5-7-14/h3-7,13,15-18,28H,8-12,22H2,1-2H3,(H,25,29)(H,26,30)(H3,23,24,27)/t15-,16+,17-,18-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FTGCEXGWCNSDRW-MHORFTMASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.26923897 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H34N6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)NC(CC1=CC=CC=C1)CO)NC(=O)C(C2CCN=C(N2)N)N 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)CO)NC(=O)[C@H]([C@H]2CCN=C(N2)N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 155 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.26923897 30 4 4 0 0 0 0 0 1 -1