51751403 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 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 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 9 9 9 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 18 19 19 19 20 20 20 21 21 22 22 22 23 23 24 24 24 25 25 25 26 26 27 28 28 8 17 27 13 6 9 13 8 12 35 7 8 29 10 11 17 30 31 14 19 18 32 15 33 34 21 16 38 20 36 37 18 22 23 39 40 41 42 24 43 44 25 28 45 46 47 26 48 49 50 51 52 53 54 27 55 56 57 58 2 1 1 2 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 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 6 4 7 8 29 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 2.866 6.7674 6.3301 5.4641 3.732 4.5981 4.5981 3.732 5.4641 3.732 5.4641 2.866 6.3301 3.732 2.866 4.5981 5.8061 5.4641 2.866 2 7.3149 4.5981 5.2469 2 7.657 5.8626 6.8023 7.9577 4.5981 5.0131 6.0747 6.001 2.2554 2.654 4.269 3.4766 3.0781 3.1951 6.001 3.176 2.3291 2.556 1.3894 1.788 3.9781 4.5981 5.2181 4.6273 2.62 2 1.38 7.0744 7.869 8.2396 5.6917 7.3163 8.5683 7.7457 -0.25 2.4653 -1.25 0.25 1.25 -0.25 -1.25 0.25 1.25 -1.75 -1.75 1.75 -0.25 -2.75 2.75 -3.25 2.1897 -2.75 -1.25 3.25 -0.4236 -4.25 3.0187 4.25 -1.3633 3.8067 3.4647 0.3424 0.37 1.6755 1.1423 -1.44 1.8577 1.1674 1.56 2.6423 3.3326 -3.06 -3.06 -0.7131 -0.94 -1.7869 3.3577 2.6674 -4.25 -4.87 -4.25 3.0404 4.25 4.87 4.25 -1.5754 -1.946 -1.1513 4.4027 3.8114 0.2347 0.925 8 8 5 8 8 8 8 8 8 8 8 8 2 2 6 7 7 10 11 14 16 17 23 26 17 27 4 10 11 14 18 16 18 23 26 27 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 548 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300000000000000000000000000000012000000030000000000000000001C000001E00100000000C2CE19806320483C004408802A95290008208002420000888818E0CC80E663284B53B973928E4D61198A9879899C28EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxo-ethyl]-N-(2-furylmethyl)-2-methyl-prop-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-N-(2-furanylmethyl)-2-methyl-2-propenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(1<I>S</I>)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-<I>N</I>-(furan-2-ylmethyl)-2-methylprop-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2-methylprop-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxidanylidene-ethyl]-N-(furan-2-ylmethyl)-2-methyl-prop-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-keto-ethyl]-N-(2-furfuryl)-2-methyl-acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H30N2O3/c1-6-7-12-24-22(26)21(20-11-10-17(4)14-18(20)5)25(23(27)16(2)3)15-19-9-8-13-28-19/h8-11,13-14,21H,2,6-7,12,15H2,1,3-5H3,(H,24,26)/t21-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BYGDRJVGCDWWRX-NRFANRHFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.22564282 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H30N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.5 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)C(=C)C 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)C(=C)C 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 2021.05.07 382.22564282 28 1 1 0 0 0 0 0 1 -1