51744992 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 8 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 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 14 14 14 15 15 16 16 16 17 17 18 19 20 20 20 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 27 28 28 29 30 30 31 31 33 33 33 10 18 29 13 32 33 7 9 13 10 14 38 8 10 34 11 12 18 35 36 15 20 19 37 21 16 39 40 17 41 22 42 43 19 23 24 44 45 46 47 25 26 27 48 49 50 51 52 28 53 30 54 31 55 56 57 58 29 59 60 32 61 32 62 63 64 65 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 7 5 10 8 34 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 2.866 5.2469 6.3301 10.2694 5.4641 3.732 4.5981 4.5981 5.4641 3.732 3.732 5.4641 6.3301 2.866 3.732 2.866 4.5981 5.8061 5.4641 2.866 7.3149 2 4.5981 6.7674 7.657 7.9577 2 6.8023 5.8626 8.6418 8.9425 9.2846 10.6114 4.5981 5.0131 6.0747 6.001 4.269 2.2554 2.654 3.1951 3.4766 3.0781 6.001 3.176 2.3291 2.556 1.3894 1.788 3.9781 4.5981 5.2181 7.256 7.2584 7.7457 2.62 2 1.38 7.3163 5.6917 8.8538 9.3411 10.0288 10.8234 11.194 -0.25 3.0187 -1.25 -0.9446 0.25 1.25 -0.25 -1.25 1.25 0.25 -1.75 -1.75 -0.25 1.75 -2.75 2.75 -3.25 2.1897 -2.75 -1.25 -0.4236 3.25 -4.25 2.4653 -1.3633 0.3424 4.25 3.4647 3.8067 -1.537 0.1687 -0.7709 -1.8843 0.37 1.6755 1.1423 -1.44 1.56 1.8577 1.1674 -3.06 2.6423 3.3326 -3.06 -0.7131 -0.94 -1.7869 3.3577 2.6674 -4.25 -4.87 -4.25 2.0836 -1.8383 0.925 4.25 4.87 4.25 3.8114 4.4027 -2.1196 0.6437 -2.0963 -2.4669 -1.6722 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 8 8 11 12 15 17 18 21 21 24 25 26 28 30 31 18 29 5 11 12 15 19 17 19 24 25 26 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 2021.05.07 619 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371F07B380000000000000000000000000000012000000030600000000000000001D000001E00100000000C2CE19806320683C004408802A95290008208002420000888818E0CC80E663284B53B973928E4D61198A98798DDC2CEE000020000100000C000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxo-ethyl]-N-(2-furylmethyl)-4-methoxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-N-(2-furanylmethyl)-4-methoxybenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(1<I>R</I>)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-<I>N</I>-(furan-2-ylmethyl)-4-methoxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)-4-methoxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxidanylidene-ethyl]-N-(furan-2-ylmethyl)-4-methoxy-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-keto-ethyl]-N-(2-furfuryl)-4-methoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H32N2O4/c1-5-6-15-28-26(30)25(24-14-9-19(2)17-20(24)3)29(18-23-8-7-16-33-23)27(31)21-10-12-22(32-4)13-11-21/h7-14,16-17,25H,5-6,15,18H2,1-4H3,(H,28,30)/t25-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MVQCMIPVVGSCGK-RUZDIDTESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.23620751 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H32N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.6 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)C3=CC=C(C=C3)OC 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)C3=CC=C(C=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 71.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.23620751 33 1 1 0 0 0 0 0 1 -1