51743389 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 66 67 68 69 70 71 72 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 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 16 17 17 18 19 19 20 20 20 21 21 22 22 22 23 23 24 25 25 25 26 26 26 27 27 28 28 28 29 29 29 30 30 31 32 32 32 9 18 31 15 8 9 12 15 22 49 7 9 10 33 11 34 35 13 15 36 16 37 38 14 39 40 18 41 42 17 19 20 43 44 45 46 47 21 25 27 24 48 50 51 52 23 55 26 53 54 24 29 56 57 58 59 28 60 61 30 62 32 63 64 65 66 67 31 68 69 70 71 72 2 1 1 2 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 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 6 7 10 9 33 2 1 8 4 15 13 36 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 66 67 68 69 70 71 72 6.3301 6.7674 2.866 5.4641 3.732 7.1962 8.0622 4.5981 6.3301 7.1962 8.9282 5.4641 4.5981 9.7942 3.732 8.0622 3.732 5.8061 5.4641 10.6603 3.732 2.866 4.5981 5.4641 2.866 2.866 5.2469 2 4.5981 5.8626 6.8023 2 7.7331 7.6636 8.4607 4.5981 6.9841 6.5856 9.3267 8.5297 5.0131 6.0747 9.3957 10.1928 8.3722 8.5991 7.7522 6.001 4.269 10.9703 11.1972 10.3503 2.2554 2.654 3.1951 6.001 3.176 2.3291 2.556 3.4766 3.0781 4.6273 1.3894 1.788 3.9781 4.5981 5.2181 5.6917 7.3163 2.62 2 1.38 -1.25 2.4653 -0.25 0.25 1.25 0.25 -0.25 -0.25 -0.25 1.25 0.25 1.25 -1.25 -0.25 0.25 1.75 -1.75 2.1897 -1.75 0.25 -2.75 1.75 -3.25 -2.75 -1.25 2.75 3.0187 3.25 -4.25 3.8067 3.4647 4.25 0.56 -0.7249 -0.7249 0.37 1.8326 1.1423 0.7249 0.7249 1.6755 1.1423 -0.7249 -0.7249 1.2131 2.06 2.2869 -1.44 1.56 -0.2869 0.56 0.7869 1.8577 1.1674 -3.06 -3.06 -0.7131 -0.94 -1.7869 2.6423 3.3326 3.0404 3.3577 2.6674 -4.25 -4.87 -4.25 4.4027 3.8114 4.25 4.87 4.25 8 8 6 6 8 8 8 8 8 8 8 8 8 2 2 6 8 13 13 17 18 19 21 23 27 30 18 31 7 4 17 19 21 27 24 23 24 30 31 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 567 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B300000000000000000000000000000012000000030000000000000000001C000001E00100000000D2CE19806320483C004408802A95290008208002420000888818E0CC80E663284B53B973928E4D61198A9879899C28EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxo-ethyl]-2-ethyl-N-(2-furylmethyl)hexanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-2-ethyl-N-(2-furanylmethyl)hexanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>)-<I>N</I>-[(1<I>R</I>)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-2-ethyl-<I>N</I>-(furan-2-ylmethyl)hexanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-2-ethyl-N-(furan-2-ylmethyl)hexanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxidanylidene-ethyl]-2-ethyl-N-(furan-2-ylmethyl)hexanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-keto-ethyl]-2-ethyl-N-(2-furfuryl)hexanamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H40N2O3/c1-6-9-12-22(8-3)27(31)29(19-23-13-11-17-32-23)25(26(30)28-16-10-7-2)24-15-14-20(4)18-21(24)5/h11,13-15,17-18,22,25H,6-10,12,16,19H2,1-5H3,(H,28,30)/t22-,25-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UULJJEUYQGDPSM-RCZVLFRGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.30389314 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H40N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC(CC)C(=O)N(CC1=CC=CO1)C(C2=C(C=C(C=C2)C)C)C(=O)NCCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC[C@@H](CC)C(=O)N(CC1=CC=CO1)[C@H](C2=C(C=C(C=C2)C)C)C(=O)NCCCC 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 2021.05.07 440.30389314 32 2 2 0 0 0 0 0 1 -1