70244328 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 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 8 8 8 8 7 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 27 27 28 28 29 30 31 31 31 32 32 33 33 33 34 34 35 36 36 36 37 38 38 39 39 40 40 41 41 42 42 43 43 44 45 45 46 46 47 27 32 26 90 26 37 9 10 58 21 28 74 31 35 36 35 43 11 12 48 13 14 49 15 50 51 16 52 53 17 54 55 18 56 57 19 59 60 19 61 62 20 63 64 20 65 66 67 68 69 70 22 26 71 23 72 73 24 25 29 75 30 76 29 30 33 34 77 78 32 79 80 81 82 83 84 85 37 86 39 87 88 89 38 41 42 40 91 44 92 45 93 46 94 44 95 96 47 97 47 98 99 1 1 1 1 2 2 1 1 1 1 1 1 1 1 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 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 21 6 22 26 71 3 1 28 6 33 34 37 86 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 9.8203 12.4184 11.5523 9.8203 1.4766 10.6863 8.0882 8.9542 1.4766 2.3426 0.6106 2.3426 3.2087 2.3426 0.6106 2.3426 4.0747 3.2087 1.4766 4.0747 10.6863 9.8203 9.8203 8.9542 10.6863 11.5523 9.8203 11.5523 8.9542 10.6863 8.9542 8.9542 12.4184 11.5523 8.0882 7.2222 10.6863 10.6863 7.2222 7.2222 9.8203 11.5523 8.9542 8.0882 9.8203 11.5523 10.6863 0.9397 2.3426 0.3985 0 2.9532 2.5547 2.8101 3.6072 2.1306 1.732 0.9397 0 0.3985 2.5547 2.9532 4.2867 4.6853 3.6072 2.8101 1.0781 1.8751 4.6853 4.2867 11.2232 9.6082 9.2097 10.1494 8.4173 11.2232 8.4173 11.2232 9.1663 9.5648 8.7422 8.3437 12.1083 12.9553 12.7283 12.0893 7.5322 6.6853 6.9122 12.9553 6.6853 6.6853 9.2833 12.0893 9.4912 8.0882 9.2833 12.0893 10.6863 5.62 10.12 8.62 12.62 8.87 11.12 3.62 2.12 7.87 9.37 7.37 7.37 8.87 10.37 6.37 6.37 9.37 10.87 5.87 10.37 10.12 9.62 8.62 8.12 8.12 9.62 6.62 11.62 7.12 7.12 4.12 5.12 11.12 12.62 2.62 4.12 13.12 14.12 2.12 1.12 14.62 14.62 1.12 0.62 15.62 15.62 16.12 8.18 8.75 7.9526 7.2623 7.2623 7.9526 8.395 8.395 10.9526 10.2623 9.18 6.4777 5.7874 5.7874 6.4777 8.7874 9.4777 11.3449 11.3449 5.395 5.395 10.2623 10.9526 10.43 10.2026 9.5123 11.43 8.43 8.43 6.81 6.81 3.5374 4.2277 5.7026 5.0123 10.5831 10.81 11.6569 12.93 4.6569 4.43 3.5831 9.81 2.43 0.81 14.31 14.31 0.81 0 15.93 15.93 16.74 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 21 23 23 24 25 27 27 35 38 38 39 40 41 42 43 45 46 35 43 22 24 25 29 30 29 30 39 41 42 40 44 45 46 44 47 47 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 785 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB8000000000000000000000000000000000000003C60C182000000000001D000001E00100800000C2CE19A063FBE93C81600A802B6F76C0082882935222009D8A1BE6CD88E26F2C4BDBB877928ECD013D8E9E798C8A08E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclohexylcyclohexanamine;2-[[(Z)-1-methyl-3-oxo-3-phenyl-prop-1-enyl]amino]-3-[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclohexylcyclohexanamine;3-[4-[2-[methyl(2-pyridinyl)amino]ethoxy]phenyl]-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-cyclohexylcyclohexanamine;3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[(<I>Z</I>)-4-oxo-4-phenylbut-2-en-2-yl]amino]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclohexylcyclohexanamine;3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclohexylcyclohexanamine;3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[(Z)-4-oxidanylidene-4-phenyl-but-2-en-2-yl]amino]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dicyclohexylamine;2-[[(Z)-3-keto-1-methyl-3-phenyl-prop-1-enyl]amino]-3-[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H29N3O4.C12H23N/c1-20(18-25(31)22-8-4-3-5-9-22)29-24(27(32)33)19-21-11-13-23(14-12-21)34-17-16-30(2)26-10-6-7-15-28-26;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h3-15,18,24,29H,16-17,19H2,1-2H3,(H,32,33);11-13H,1-10H2/b20-18-; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QACBXWKOMVOZLD-GQQUDWLYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 640.39885615 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C39H52N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 640.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=CC(=O)C1=CC=CC=C1)NC(CC2=CC=C(C=C2)OCCN(C)C3=CC=CC=N3)C(=O)O.C1CCC(CC1)NC2CCCCC2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C/C(=C/C(=O)C1=CC=CC=C1)/NC(CC2=CC=C(C=C2)OCCN(C)C3=CC=CC=N3)C(=O)O.C1CCC(CC1)NC2CCCCC2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 640.39885615 47 1 0 1 1 1 0 0 2 -1