55926454 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 16 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 2 2 3 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 13 15 16 16 17 17 17 18 18 19 19 20 21 22 23 24 26 26 27 27 27 28 28 28 29 29 30 30 31 31 32 32 33 24 25 14 17 14 15 21 27 22 28 11 15 42 20 25 25 26 49 11 12 13 34 14 35 36 37 38 39 40 41 16 18 19 20 43 44 22 45 21 46 24 23 23 47 48 29 30 50 51 52 53 54 55 31 56 32 57 33 58 33 59 60 1 1 1 1 2 2 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 2 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 11 7 10 14 35 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 5.8301 5.4641 6.3301 2.866 5.4641 2 4.5981 7.1391 7.4179 3.732 4.5981 3.732 2.866 5.4641 3.732 3.732 6.3301 2.866 4.5981 6.3301 4.5981 2.866 3.732 5.5211 6.8301 7.0112 5.4641 2 6.0166 7.599 5.6099 7.1922 6.1977 4.269 5.135 4.352 3.732 3.112 2.556 2.3291 3.176 5.135 6.5422 6.9407 2.3291 5.135 3.732 4.9315 8.0345 4.8441 5.4641 6.0841 1.38 2 2.62 5.6522 8.2156 4.9933 7.5566 5.9455 3.2446 0.2058 -1.2942 -2.2942 -5.7942 -5.7942 -2.2942 2.2935 4.0536 -0.7942 -1.2942 0.2058 -1.2942 -0.7942 -2.7942 -3.7942 0.7058 -4.2942 -4.2942 1.7058 -5.2942 -5.2942 -5.7942 2.2935 3.2446 4.9672 -6.7942 -6.7942 5.0717 5.7762 5.9852 6.6897 6.7942 -0.4842 -1.6042 0.2058 0.8258 0.2058 -0.7573 -1.6042 -1.8312 -2.6042 0.1231 0.8134 -3.9842 -3.9842 -6.4142 2.102 3.9888 -6.7942 -7.4142 -6.7942 -6.7942 -7.4142 -6.7942 4.5701 5.7114 6.05 7.1913 7.3606 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 11 16 16 18 19 20 21 22 26 26 29 30 31 32 24 25 20 25 7 18 19 22 21 24 23 23 29 30 31 32 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 619 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380040000000000000000000000000016000000030600000000000000001D000001E04100000000D2CE5DE06B3DF92C81408AC0325F27C0482F8A9652A390988959E6CC88E2732E4BDBB8731286DD617D8E9A7BAE81C8E00000108000000000000021000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-anilinothiazol-4-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methyl-butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(3,5-dimethoxyphenyl)-oxomethyl]amino]-3-methylbutanoic acid (2-anilino-4-thiazolyl)methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-anilino-1,3-thiazol-4-yl)methyl (2<I>S</I>)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-anilino-1,3-thiazol-4-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-phenylazanyl-1,3-thiazol-4-yl)methyl (2S)-2-[(3,5-dimethoxyphenyl)carbonylamino]-3-methyl-butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methyl-butyric acid (2-anilinothiazol-4-yl)methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H27N3O5S/c1-15(2)21(27-22(28)16-10-19(30-3)12-20(11-16)31-4)23(29)32-13-18-14-33-24(26-18)25-17-8-6-5-7-9-17/h5-12,14-15,21H,13H2,1-4H3,(H,25,26)(H,27,28)/t21-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IGNSEWARJPNZKO-NRFANRHFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.16714214 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H27N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C(C(=O)OCC1=CSC(=N1)NC2=CC=CC=C2)NC(=O)C3=CC(=CC(=C3)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)[C@@H](C(=O)OCC1=CSC(=N1)NC2=CC=CC=C2)NC(=O)C3=CC(=CC(=C3)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.16714214 33 1 1 0 0 0 0 0 1 -1