52269651 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 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 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 4 4 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 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 27 28 28 29 14 23 11 15 6 11 34 8 15 42 7 12 30 9 31 32 10 11 33 14 35 36 13 37 38 39 40 41 16 17 18 19 20 43 21 44 22 45 25 26 24 46 24 47 23 48 49 50 27 51 28 52 29 53 29 54 55 1 1 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 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 6 4 12 7 30 2 1 8 5 10 11 33 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 9.8418 4.5981 2 5.4641 3.732 6.3301 7.1962 3.732 8.0622 2.866 4.5981 6.3301 2.866 8.9282 2.866 3.732 2 9.0327 2.866 3.732 2 10.0109 10.5109 2.866 2 3.732 2 3.732 2.866 5.7932 6.7976 7.5947 4.269 5.4641 8.4607 7.6636 2.2554 2.654 6.9501 6.3301 5.7101 4.269 4.269 1.4631 8.572 4.269 1.4631 10.2631 11.1275 2.866 1.4631 4.269 1.4631 4.269 2.866 0.9067 2 -0.5 0.5 -0.5 1 0.5 0.5 1 1 1 2 2 0.5 -1 2.5 2.5 -0.4945 -2 3.5 3.5 -0.7024 0.1636 4 -2.5 -2.5 -3.5 -3.5 -4 1.31 0.0251 0.0251 0.19 -0.12 1.475 1.475 1.1077 0.4174 2 2.62 2 -0.81 2.19 2.19 -0.9094 3.81 3.81 -1.2688 0.2284 4.62 -2.19 -2.19 -3.81 -3.81 -4.62 8 8 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 8 13 13 14 16 17 18 19 19 20 21 22 25 26 27 28 14 23 4 5 16 17 18 20 21 22 25 26 24 24 23 27 28 29 29 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 512 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 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 00000371E07B300000000000000000000000000000012000000030600000000000000001D000001E00100000000C2CE19806320482C004408802A95290008208002420000888818E0CC80C663284B53B963928E4D61188A987BCC8A08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-1-benzyl-2-[[(1S)-3-(2-furyl)-1-methyl-propyl]amino]-2-oxo-ethyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S)-1-[[(2S)-4-(2-furanyl)butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(2<I>S</I>)-1-[[(2<I>S</I>)-4-(furan-2-yl)butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S)-1-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S)-1-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-1-benzyl-2-[[(1S)-3-(2-furyl)-1-methyl-propyl]amino]-2-keto-ethyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H26N2O3/c1-18(14-15-21-13-8-16-29-21)25-24(28)22(17-19-9-4-2-5-10-19)26-23(27)20-11-6-3-7-12-20/h2-13,16,18,22H,14-15,17H2,1H3,(H,25,28)(H,26,27)/t18-,22-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OPYXFHVBBZJEIY-AVRDEDQJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.19434270 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H26N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CCC1=CC=CO1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](CCC1=CC=CO1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 71.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.19434270 29 2 2 0 0 0 0 0 1 -1