51750919 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 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 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 10 10 10 12 12 12 13 13 14 14 14 17 17 18 18 19 20 20 20 21 21 22 22 23 24 24 24 25 25 25 26 26 27 27 27 28 28 28 29 29 30 31 31 31 11 15 19 30 16 10 11 14 8 15 38 16 20 42 9 11 32 12 33 34 13 16 35 15 36 37 17 18 19 39 40 21 24 23 41 26 25 43 44 22 45 23 28 46 47 48 49 27 50 51 29 52 31 53 54 55 56 57 30 58 59 60 61 62 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 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 8 6 9 11 32 1 1 10 5 13 16 35 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 59 60 61 62 6.3301 9.4382 6.7674 2.866 5.4641 7.7533 3.732 7.3149 8.0343 4.5981 6.3301 8.9172 4.5981 5.4641 8.7436 3.732 3.732 5.4641 5.8061 2.866 3.732 4.5981 5.4641 2.866 2.866 5.2469 2 4.5981 5.8626 6.8023 2 6.9418 8.381 7.5593 4.5981 9.5132 9.1495 7.4622 5.0131 6.0747 6.001 4.269 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 -1.9026 2.4653 -0.25 0.25 -1.3224 1.25 -0.4236 0.271 -0.25 -0.25 -0.1985 -1.25 1.25 -1.1833 0.25 -1.75 -1.75 2.1897 1.75 -2.75 -3.25 -2.75 -1.25 2.75 3.0187 3.25 -4.25 3.8067 3.4647 4.25 -0.9188 0.785 0.6695 0.37 -0.3694 0.3764 -1.8699 1.6755 1.1423 -1.44 1.56 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 5 8 8 8 8 8 8 8 8 8 3 3 8 10 13 13 17 18 19 21 22 26 29 19 30 11 5 17 18 21 23 26 22 23 29 30 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 640 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 00000371E07B380000000000000000000000000000016240000030000000000000000001C000001E00100000000C2CE19806320483C004408802A95290008208002420000888818E0CC80E663284B53B973928E4D61198A9879C9BC28EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxo-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)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-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>)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-<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)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-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)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxidanylidene-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)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-keto-ethyl]-N-(2-furfuryl)-5-keto-pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H31N3O4/c1-4-5-12-25-23(29)22(19-9-8-16(2)14-17(19)3)27(15-18-7-6-13-31-18)24(30)20-10-11-21(28)26-20/h6-9,13-14,20,22H,4-5,10-12,15H2,1-3H3,(H,25,29)(H,26,28)/t20-,22-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WTUZVCUYNQULKG-UNMCSNQZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.23145648 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H31N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.5 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)C3CCC(=O)N3 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@@H]3CCC(=O)N3 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 2021.05.07 425.23145648 31 2 2 0 0 0 0 0 1 -1