58348075 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 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 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 11 11 11 12 12 13 13 15 15 16 16 16 16 17 18 18 18 19 19 19 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 29 29 30 31 32 32 33 33 34 34 35 35 36 36 37 11 20 10 14 20 10 12 46 14 19 53 8 9 10 38 13 39 40 14 41 42 12 15 43 44 45 17 47 21 22 17 18 48 49 50 20 51 52 23 54 55 24 56 25 57 26 27 28 58 28 59 30 60 31 61 62 30 31 32 63 64 33 34 35 65 36 66 37 67 37 68 69 1 1 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 7 8 9 10 38 1 1 11 1 12 15 43 1 1 13 8 47 17 50 16 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 4.5981 5.3301 8.9282 2.866 6.3301 9.7942 7.1962 7.1962 8.0622 6.3301 4.5981 5.4641 6.3301 8.9282 3.732 4.5981 5.4641 3.732 10.6603 3.732 2.866 3.732 11.5263 2 2.866 12.3923 11.5263 2 13.2583 13.2583 12.3923 14.1244 14.1244 14.9904 14.9904 15.8564 15.8564 7.7331 7.4082 7.8067 8.4607 7.6636 4.5981 5.8626 5.0656 6.8671 6.3301 4.1996 4.9966 5.1541 3.1215 3.52 9.7942 10.2617 11.0588 2.866 4.269 1.4631 2.866 12.3923 10.9893 1.4631 13.7953 12.3923 13.5874 14.9904 14.9904 16.3933 16.3933 -0.19 -0.19 -1.69 -0.19 0.81 -0.19 -0.69 -1.69 -0.19 -0.19 0.81 1.31 -2.19 -0.69 1.31 -2.19 -1.69 -1.69 -0.69 -0.69 0.81 2.31 -0.19 1.31 2.81 -0.69 0.81 2.31 0.81 -0.19 1.31 1.31 2.31 0.81 2.81 1.31 2.31 -1 -2.2726 -1.5823 0.2849 0.2849 1.43 1.785 1.785 1.12 -2.81 -2.665 -2.665 -1.1531 -1.5823 -2.2726 0.43 -1.165 -1.165 0.19 2.62 1 3.43 -1.31 1.12 2.62 -0.5 1.93 2.62 0.19 3.43 1 2.62 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 11 15 15 21 22 23 23 24 25 26 27 29 29 32 32 33 34 35 36 9 15 21 22 24 25 26 27 28 28 30 31 30 31 33 34 35 36 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 761 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B38000000000000000000000000000000000000003060C0000000000000015000001E00100000000D14E19806300882C00400880221D21800820000200000088881080C880A263280B11987300864D60198A8079DC0E00EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-phenylphenyl)methyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-phenylphenyl)methyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2<I>R</I>,6<I>S</I>,8<I>E</I>)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-<I>N</I>-[(4-phenylphenyl)methyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-phenylphenyl)methyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2R,6S,8E)-5,12-bis(oxidanylidene)-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-phenylphenyl)methyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2R,6S,8E)-5,12-diketo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(4-phenylbenzyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H32N2O4/c34-29(32-21-23-16-18-25(19-17-23)24-10-4-1-5-11-24)20-27-14-8-3-9-15-30(35)37-28(22-33-31(27)36)26-12-6-2-7-13-26/h1-8,10-13,16-19,27-28H,9,14-15,20-22H2,(H,32,34)(H,33,36)/b8-3+/t27-,28-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZBYMOKJLCBQHPG-LDVPXBEDSA-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 2021.05.07 496.23620751 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H32N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(=O)OC(CNC(=O)C(CC=C1)CC(=O)NCC2=CC=C(C=C2)C3=CC=CC=C3)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C\1CC(=O)O[C@@H](CNC(=O)[C@@H](C/C=C1)CC(=O)NCC2=CC=C(C=C2)C3=CC=CC=C3)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 84.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.23620751 37 2 2 0 1 1 0 0 1 -1