70679952 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 8 8 8 8 7 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 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 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 23 26 26 27 27 27 28 28 28 29 29 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 36 36 37 37 38 39 39 40 41 42 42 43 43 44 44 45 16 24 27 24 25 10 19 55 14 15 24 13 16 60 25 28 70 40 41 90 11 12 16 14 46 47 15 48 49 17 18 50 51 52 53 54 20 56 57 21 58 59 23 25 61 22 62 63 22 64 65 66 67 26 68 69 29 30 31 32 33 34 71 72 35 73 36 74 75 76 77 78 79 80 81 82 83 37 84 85 38 86 38 87 39 40 88 41 42 89 43 44 91 45 92 45 93 94 2 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 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 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 19 5 23 25 61 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 5.603 9.2368 10.3935 7.9244 6.8994 8.6987 5.8471 6.2781 4.6783 7.2101 8.1606 7.0039 4.857 8.9049 7.7482 6.2201 4.24 4.484 7.5673 3.25 3.494 2.877 8.5458 9.443 7.2566 9.2136 9.9811 5.9674 8.903 10.1921 10.7254 9.3132 10.6489 4.9889 9.5708 10.86 4.6783 10.5493 3.732 5.2619 3.732 2.866 2.866 2 2 7.8686 8.6485 6.6762 6.4286 5.0883 9.2326 9.4802 8.0402 7.2603 6.373 4.0474 4.7869 5.0907 4.4635 6.2296 6.9606 2.6433 3.2706 3.6866 2.9471 2.463 2.3506 9.0721 8.3145 5.864 5.988 6.5812 8.2963 10.3847 11.1394 11.1868 10.3113 9.7747 8.8992 8.8518 10.1875 11.063 11.1104 4.9684 4.3751 9.3782 11.4666 10.9634 5.8819 4.8709 2.866 2.866 1.4631 1.4631 0.7357 4.3637 3.0746 -2.0079 0.4312 2.7174 2.4504 -1.4699 -5.1866 1.3817 1.071 2.3602 2.5913 1.7389 3.0281 1.5227 1.8044 3.5192 -0.3131 1.9453 3.66 2.8732 -0.1069 3.3852 -1.2636 -0.8512 5.0316 -2.4204 -1.8017 -0.645 5.6994 5.7759 4.2873 -2.6266 -2.546 -1.3893 -3.5771 -2.3398 -3.8818 -4.3818 -4.8818 -3.3818 -5.3818 -3.8818 -4.8818 0.5241 0.6885 2.8866 2.129 2.0161 1.2125 1.9702 3.575 3.4106 0.1036 1.2151 1.5124 3.647 4.1388 2.9383 -0.441 1.8175 1.3257 4.2494 3.9521 3.3347 2.5456 0.2207 0.4684 -1.0084 -3.04 -2.5077 -1.9296 -0.0557 5.238 6.1135 6.1609 6.19 6.2374 5.3618 3.8732 3.8258 4.7014 -2.0069 -2.5392 -3.1353 -1.2614 -2.8013 -4.3818 -5.7759 -2.7618 -6.0018 -3.5718 -5.1918 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 19 26 26 29 30 35 36 37 37 39 39 41 42 43 44 40 41 5 29 30 35 36 38 38 39 40 41 42 43 44 45 45 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 978 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB8000000000000000000000000000001600000003C60C100000000005801F400001E00100000000CECC19E043EC8F3C99400A80335775C0082802031022008D9A1B864980860F2C0D1B19C2008609600C8C8071C88C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl 4-[[(1S)-1-benzyl-2-[2-(1H-indol-3-yl)ethylamino]-2-oxo-ethyl]amino]-4-(cyclohexylcarbamoyl)piperidine-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(cyclohexylamino)-oxomethyl]-4-[[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-piperidinecarboxylic acid tert-butyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>tert</I>-butyl 4-(cyclohexylcarbamoyl)-4-[[(2<I>S</I>)-1-[2-(1<I>H</I>-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]piperidine-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl 4-(cyclohexylcarbamoyl)-4-[[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]piperidine-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl 4-(cyclohexylcarbamoyl)-4-[[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]piperidine-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[(1S)-1-benzyl-2-[2-(1H-indol-3-yl)ethylamino]-2-keto-ethyl]amino]-4-(cyclohexylcarbamoyl)piperidine-1-carboxylic acid tert-butyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C36H49N5O4/c1-35(2,3)45-34(44)41-22-19-36(20-23-41,33(43)39-28-14-8-5-9-15-28)40-31(24-26-12-6-4-7-13-26)32(42)37-21-18-27-25-38-30-17-11-10-16-29(27)30/h4,6-7,10-13,16-17,25,28,31,38,40H,5,8-9,14-15,18-24H2,1-3H3,(H,37,42)(H,39,43)/t31-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KQINPMZIJJXYNT-HKBQPEDESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 615.37845506 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H49N5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 615.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)OC(=O)N1CCC(CC1)(C(=O)NC2CCCCC2)NC(CC3=CC=CC=C3)C(=O)NCCC4=CNC5=CC=CC=C54 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)OC(=O)N1CCC(CC1)(C(=O)NC2CCCCC2)N[C@@H](CC3=CC=CC=C3)C(=O)NCCC4=CNC5=CC=CC=C54 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 116 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 615.37845506 45 1 1 0 0 0 0 0 1 -1