51741195 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 18 18 19 20 20 20 21 21 22 22 22 23 23 23 24 24 25 26 26 27 27 27 28 28 29 30 30 31 31 32 33 33 33 10 17 29 13 25 33 7 9 13 10 14 38 8 10 34 11 12 17 35 36 15 20 19 37 21 16 39 40 18 41 22 42 43 24 19 23 44 45 46 47 25 26 27 48 49 51 52 53 28 50 30 31 54 55 56 57 29 58 59 32 60 32 61 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 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 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 5.865 6.3301 7.6157 5.4641 3.732 4.5981 4.5981 5.4641 3.732 3.732 5.4641 6.3301 2.866 3.732 2.866 6.1069 4.5981 5.4641 2.866 7.3149 2 4.5981 7.1044 7.9577 7.657 2 7.4791 6.713 8.9425 8.6418 9.2846 8.2585 4.5981 5.1234 4.8702 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 7.433 3.9781 4.5981 5.2181 7.2584 2.62 2 1.38 8.0806 6.7563 9.3411 8.8538 9.8951 7.7835 8.657 8.7334 -0.25 2.9863 -1.25 -1.7821 0.25 1.25 -0.25 -1.25 1.25 0.25 -1.75 -1.75 -0.25 1.75 -2.75 2.75 2.016 -3.25 -2.75 -1.25 -0.0764 3.25 -4.25 1.9463 -0.8424 0.8633 4.25 2.8735 3.5163 -0.6687 1.037 0.2709 -2.5481 0.37 1.768 1.0722 -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 1.4205 -4.25 -4.87 -4.25 1.3383 4.25 4.87 4.25 3.0235 4.1348 -1.1437 1.6196 0.3786 -2.9467 -3.0231 -2.1496 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 17 29 5 11 12 15 19 18 24 19 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 2021.05.07 627 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 00000371F07B380000000000000000000000000000012000000030600000000000000001D000001E00100000000C2CE19806320683C004408802A95290008208002420000888818E0CC80E663684B53B973968E6F61198A98798D9E28EC0000200001800008000040000300000000000000000 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)-2-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)-2-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)-2-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)-2-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)-2-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)-2-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(22-14-13-19(2)17-20(22)3)29(18-21-10-9-16-33-21)27(31)23-11-7-8-12-24(23)32-4/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 QDVARIBYKMPUHF-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=CC=C3OC 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=CC=C3OC 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