51747594 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 75 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 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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 16 16 16 17 17 18 19 19 20 20 20 21 21 22 23 23 24 25 25 25 26 26 26 27 27 28 28 29 29 29 30 30 31 32 32 33 33 34 34 35 35 37 37 37 14 18 22 31 36 37 7 14 49 13 16 18 8 9 38 10 39 40 11 41 42 12 43 44 12 45 46 47 48 14 15 50 17 19 22 51 52 21 25 20 23 53 26 54 55 24 56 27 24 57 29 58 59 60 28 61 62 30 63 32 33 64 65 66 31 67 68 34 69 35 70 36 71 36 72 73 74 75 2 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 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 13 6 15 14 50 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 75 3.732 7.1962 7.3007 12.3923 4.5981 6.3301 3.732 3.732 2.866 2.866 2 2 5.4641 4.5981 5.4641 6.3301 4.5981 7.1962 6.3301 8.0622 4.5981 7.1962 6.3301 5.4641 3.732 8.9282 8.1097 9.7942 5.4641 8.7788 8.2788 10.6603 9.7942 11.5263 10.6603 11.5263 13.2583 3.732 4.3426 3.9441 2.4675 3.2646 3.2646 2.4675 1.3894 1.788 1.788 1.3894 5.135 5.4641 6.1181 5.7196 6.8671 8.4607 7.6636 4.0611 6.8671 4.042 3.1951 3.422 8.5297 9.3267 8.2386 4.8441 5.4641 6.0841 9.3954 8.531 10.6603 9.2573 12.0632 10.6603 12.9483 13.7953 13.5683 0.25 -0.75 3.2445 2.25 1.75 0.75 2.25 3.25 1.75 3.75 2.25 3.25 0.25 0.75 -0.75 1.75 -1.25 0.25 -1.25 0.75 -2.25 2.25 -2.25 -2.75 -0.75 0.25 1.8433 0.75 -3.75 2.5864 3.4524 0.25 1.75 0.75 2.25 1.75 1.75 1.63 3.1423 3.8326 1.275 1.275 4.225 4.225 2.3577 1.6674 3.8326 3.1423 2.06 0.87 2.3326 1.6423 -0.94 1.225 1.225 -2.56 -2.56 -0.2131 -0.44 -1.2869 -0.2249 -0.2249 1.2368 -3.75 -4.37 -3.75 2.5216 4.0188 -0.37 2.06 0.44 2.87 1.2131 1.44 2.2869 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 13 15 15 17 19 21 22 23 27 28 28 30 32 33 34 35 22 31 6 17 19 21 23 24 27 24 30 32 33 31 34 35 36 36 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 716 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 00000371F07B38000000000000000000000000000001200000003060C000000000000001D000001E00100000000C2CE19806320683C004408802A95290008208002420000888818E0CC80E663284B53B973928E4D61198A98798D9E28EE000020000100000C000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxo-ethyl]-N-(2-furylmethyl)-3-(4-methoxyphenyl)propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-N-(2-furanylmethyl)-3-(4-methoxyphenyl)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(1<I>S</I>)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-<I>N</I>-(furan-2-ylmethyl)-3-(4-methoxyphenyl)propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxidanylidene-ethyl]-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-keto-ethyl]-N-(2-furfuryl)-3-(4-methoxyphenyl)propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H38N2O4/c1-22-11-17-28(23(2)20-22)30(31(35)32-25-8-5-4-6-9-25)33(21-27-10-7-19-37-27)29(34)18-14-24-12-15-26(36-3)16-13-24/h7,10-13,15-17,19-20,25,30H,4-6,8-9,14,18,21H2,1-3H3,(H,32,35)/t30-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JKQQRCWTNHSZKQ-PMERELPUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 502.28315770 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H38N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 502.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)C(C(=O)NC2CCCCC2)N(CC3=CC=CO3)C(=O)CCC4=CC=C(C=C4)OC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)[C@@H](C(=O)NC2CCCCC2)N(CC3=CC=CO3)C(=O)CCC4=CC=C(C=C4)OC)C 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 2021.05.07 502.28315770 37 1 1 0 0 0 0 0 1 -1