51750916 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 73 74 8 8 8 8 7 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 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 21 21 21 22 22 22 23 23 23 25 25 26 26 27 28 28 29 29 30 31 31 31 32 32 33 33 33 34 34 35 17 19 27 35 24 8 17 38 16 19 22 18 24 62 10 11 12 10 13 14 15 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 17 20 54 19 21 55 25 26 23 56 57 27 58 59 24 60 61 28 31 29 63 32 30 64 30 65 33 66 67 68 34 69 70 71 72 35 73 74 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 16 6 20 17 54 2 1 18 7 21 19 55 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 73 74 3.866 7.3301 6.865 10.816 4.732 6.4641 9.0343 3.866 3 3 4.366 3.366 3 2 4 5.5981 4.732 8.3149 7.3301 5.5981 8.7533 6.4641 9.7436 9.9172 4.732 6.4641 7.1069 4.732 6.4641 5.5981 3.866 8.1044 5.5981 8.4791 7.713 2.3894 2.788 5.269 4.903 4.676 3.8291 2.8291 3.056 3.903 3.62 3 2.38 2 1.38 2 4 4.62 4 5.5981 8.1337 8.9033 8.1707 6.1234 5.8702 10.3621 9.7652 8.948 7.001 4.1951 7.001 4.176 3.3291 3.556 8.433 4.9781 5.5981 6.2181 9.0806 7.7563 -0.25 -1.25 2.9863 -0.7399 1.25 0.25 -0.771 1.75 3.25 2.25 2.616 0.884 4.25 3.25 3.25 -0.25 0.25 -0.0764 -0.25 -1.25 0.8224 1.25 0.6833 -0.3015 -1.75 -1.75 2.016 -2.75 -2.75 -3.25 -1.25 1.9463 -4.25 2.8735 3.5163 2.3577 1.6674 1.56 2.306 3.153 2.926 1.194 0.347 0.574 4.25 4.87 4.25 3.87 3.25 2.63 2.63 3.25 3.87 0.37 -0.6693 1.424 1.0345 1.768 1.0722 0.7265 1.3029 -1.385 -1.44 -3.06 -3.06 -0.7131 -0.94 -1.7869 1.4205 -4.25 -4.87 -4.25 3.0235 4.1348 8 8 5 6 8 8 8 8 8 8 8 8 8 3 3 16 18 20 20 25 26 27 28 29 32 34 27 35 6 19 25 26 28 29 32 30 30 34 35 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 775 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 2 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 00000371F07B380000000000000000000000000000016240000030000000000000000001C000001E00100000000EACE19806320483C004408802A95290008208002420000888818E0CC80E663284B53B973928E4D61198A9879C9BC28FC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(1S)-1-(2,4-dimethylphenyl)-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-N-(2-furylmethyl)-5-oxo-pyrrolidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(1S)-1-(2,4-dimethylphenyl)-2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-N-(2-furanylmethyl)-5-oxo-2-pyrrolidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-<I>N</I>-[(1<I>S</I>)-1-(2,4-dimethylphenyl)-2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-<I>N</I>-(furan-2-ylmethyl)-5-oxopyrrolidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(1S)-1-(2,4-dimethylphenyl)-2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-N-(furan-2-ylmethyl)-5-oxopyrrolidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(1S)-1-(2,4-dimethylphenyl)-2-oxidanylidene-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-N-(furan-2-ylmethyl)-5-oxidanylidene-pyrrolidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(1S)-1-(2,4-dimethylphenyl)-2-keto-2-(1,1,3,3-tetramethylbutylamino)ethyl]-N-(2-furfuryl)-5-keto-pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H39N3O4/c1-18-10-11-21(19(2)15-18)24(25(33)30-28(6,7)17-27(3,4)5)31(16-20-9-8-14-35-20)26(34)22-12-13-23(32)29-22/h8-11,14-15,22,24H,12-13,16-17H2,1-7H3,(H,29,32)(H,30,33)/t22-,24-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DSSKRPRLZSKBRU-UPVQGACJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 481.29405673 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H39N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 481.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)C(C(=O)NC(C)(C)CC(C)(C)C)N(CC2=CC=CO2)C(=O)C3CCC(=O)N3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)N(CC2=CC=CO2)C(=O)[C@@H]3CCC(=O)N3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 481.29405673 35 2 2 0 0 0 0 0 1 -1