51752966 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 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 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 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 12 12 13 13 13 14 14 14 15 15 16 17 17 17 18 18 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 30 30 31 31 32 9 16 29 11 6 8 11 9 13 37 7 9 33 10 12 16 34 35 15 20 14 19 36 17 38 39 22 40 41 18 42 23 21 43 44 19 24 45 46 47 48 25 49 50 26 27 28 51 52 53 54 55 56 57 30 58 31 59 29 60 61 32 62 32 63 64 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 6 4 7 9 33 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 2.866 7.2437 6.3301 5.4641 3.732 4.5981 4.5981 5.4641 3.732 3.732 6.3301 5.4641 2.866 7.1962 3.732 6.3301 2.866 4.5981 5.4641 2.866 2 8.0622 6.4347 4.5981 2 8.9282 8.0622 7.4128 7.9128 9.7942 8.9282 9.7942 4.5981 5.252 4.8535 6.001 4.269 2.2554 2.654 7.5947 6.7976 3.1951 3.4766 3.0781 6.001 3.176 2.3291 2.556 1.3894 1.788 5.9739 3.9781 4.5981 5.2181 2.62 2 1.38 8.9282 7.5252 7.665 8.5294 10.3312 8.9282 10.3312 -0.25 1.3433 -1.25 0.25 1.25 -0.25 -1.25 1.25 0.25 -1.75 -0.25 -1.75 1.75 0.25 -2.75 1.75 2.75 -3.25 -2.75 -1.25 3.25 -0.25 2.7445 -4.25 4.25 0.25 -1.25 2.9524 2.0864 -0.25 -1.75 -1.25 0.37 1.8326 1.1423 -1.44 1.56 1.8577 1.1674 0.7249 0.7249 -3.06 2.6423 3.3326 -3.06 -0.7131 -0.94 -1.7869 3.3577 2.6674 3.1594 -4.25 -4.87 -4.25 4.25 4.87 4.25 0.87 -1.56 3.5188 2.0216 0.06 -2.37 -1.56 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 7 7 10 12 15 16 18 22 22 23 26 27 28 30 31 16 29 4 10 12 15 19 18 23 19 26 27 28 30 31 29 32 32 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 590 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371F07B300000000000000000000000000000012000000030600000000000000001D000001E00100000000C2CE19806320483C004408802A95290008208002420000888818E0CC80E663284B53B973928E4D61198A9879899C28EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-butyl-2-(2,4-dimethylphenyl)-2-[2-furylmethyl-(2-phenylacetyl)amino]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-butyl-2-(2,4-dimethylphenyl)-2-[2-furanylmethyl-(1-oxo-2-phenylethyl)amino]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-<I>N</I>-butyl-2-(2,4-dimethylphenyl)-2-[furan-2-ylmethyl-(2-phenylacetyl)amino]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-butyl-2-(2,4-dimethylphenyl)-2-[furan-2-ylmethyl-(2-phenylacetyl)amino]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-butyl-2-(2,4-dimethylphenyl)-2-[furan-2-ylmethyl(2-phenylethanoyl)amino]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-butyl-2-(2,4-dimethylphenyl)-2-[2-furfuryl-(2-phenylacetyl)amino]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H32N2O3/c1-4-5-15-28-27(31)26(24-14-13-20(2)17-21(24)3)29(19-23-12-9-16-32-23)25(30)18-22-10-7-6-8-11-22/h6-14,16-17,26H,4-5,15,18-19H2,1-3H3,(H,28,31)/t26-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VJCPHWPSHTZJQM-SANMLTNESA-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 2021.05.07 432.24129289 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H32N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCNC(=O)C(C1=C(C=C(C=C1)C)C)N(CC2=CC=CO2)C(=O)CC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCNC(=O)[C@H](C1=C(C=C(C=C1)C)C)N(CC2=CC=CO2)C(=O)CC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 62.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.24129289 32 1 1 0 0 0 0 0 1 -1