70679953 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 8 8 8 8 7 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 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 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 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 24 27 27 28 28 29 29 29 30 31 32 32 32 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 39 39 40 40 41 42 42 43 44 45 45 46 46 47 47 48 17 25 29 25 26 11 20 58 14 15 25 16 17 63 26 32 73 30 31 77 43 44 94 12 13 17 14 49 50 15 51 52 53 54 55 56 18 19 57 21 59 60 22 61 62 24 26 64 23 65 66 23 67 68 69 70 27 71 72 28 30 31 33 34 35 36 74 38 37 75 76 40 78 79 80 81 82 83 84 85 86 87 39 88 89 41 90 42 43 41 91 92 44 45 93 46 47 95 48 96 48 97 98 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 1 1 1 1 2 1 2 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 2 2 1 1 1 2 1 2 1 1 1 1 2 1 1 20 5 24 26 64 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 7.0757 10.7972 9.6405 7.2566 6.6353 9.1024 8.7705 5.6103 4.6783 6.5143 7.6138 8.5643 7.4076 9.3086 8.1519 8.9767 7.8201 9.9273 8.2325 5.9674 10.1335 8.4387 9.3893 4.9889 9.8467 6.2781 4.6783 3.732 11.5415 5.2619 3.732 5.9209 2.866 12.2858 12.2094 10.8737 5.2531 2.866 5.5637 2 2 4.9801 6.51 5.5707 3.986 5.1671 3.5824 4.173 8.2723 9.0522 7.0799 6.8323 9.6362 9.8839 8.4439 7.664 8.3874 6.1739 10.5469 10.0146 7.9049 7.6572 9.232 5.7748 10.4611 10.7087 7.8191 8.3514 9.0973 9.8772 4.9684 4.3751 5.0036 5.8819 6.4678 6.3035 4.8709 2.866 12.6999 12.7473 11.8718 11.7479 12.6234 12.6708 11.3351 10.4596 10.4122 4.7062 4.8705 2.866 1.4631 1.4631 7.0103 7.0177 3.6198 5.5333 2.966 3.9228 -3.2905 0.0488 1.3379 0.0507 -1.8503 -0.3084 -2.9333 0.5888 -3.8722 4.5329 -1.6441 -1.9548 -0.6656 -1.2869 0.0022 -3.9118 -2.6226 -4.2224 -4.5796 -1.106 -5.201 -5.5581 -5.8688 -1.3122 0.3594 -0.1555 -2.2628 -2.5675 0.7166 -3.0675 -3.5675 1.5393 -2.0675 1.3844 -0.0277 1.4609 2.2836 -4.0675 3.2341 -2.5675 -3.5675 4.0389 3.5389 4.8459 4.1468 5.7608 5.0618 5.8688 -2.5017 -2.3373 -0.1392 -0.8969 -1.8133 -1.0557 0.5492 0.3848 -3.7192 -2.2644 -4.2019 -3.6086 -4.0533 -4.8109 -2.5192 -1.6954 -5.7273 -4.9697 -5.5787 -6.1719 -6.4157 -6.2513 -0.6926 -1.2249 0.4609 -3.0675 1.2473 2.0272 -4.4616 -1.4475 0.923 1.7985 1.8459 -0.4418 -0.4892 0.3864 1.875 1.9224 1.0468 2.5756 1.7957 -4.6875 -2.2575 -3.8775 3.1727 4.8948 3.6465 6.2611 5.1287 6.436 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 20 27 27 28 28 31 33 38 39 39 40 42 42 44 45 46 47 30 31 43 44 5 28 30 31 33 38 40 41 42 43 41 44 45 46 47 48 48 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1100 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 5 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 00000371F07FB800000000000000000000000000000162C000003C60C100000000005801FE00001E00100000000CECC19E043EC8F3C99400A80335775C0082802031022008D9A1B864980860F2C0D1B19C2008609600C8C8071C89C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl 4-(cyclohexylcarbamoyl)-4-[[(1S)-2-[2-(1H-indol-3-yl)ethylamino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]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)-3-(1H-indol-3-yl)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-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>)-3-(1<I>H</I>-indol-3-yl)-1-[2-(1<I>H</I>-indol-3-yl)ethylamino]-1-oxopropan-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)-3-(1H-indol-3-yl)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-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)-3-(1H-indol-3-yl)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxidanylidene-propan-2-yl]amino]piperidine-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(cyclohexylcarbamoyl)-4-[[(1S)-2-[2-(1H-indol-3-yl)ethylamino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]piperidine-1-carboxylic acid tert-butyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C38H50N6O4/c1-37(2,3)48-36(47)44-21-18-38(19-22-44,35(46)42-28-11-5-4-6-12-28)43-33(23-27-25-41-32-16-10-8-14-30(27)32)34(45)39-20-17-26-24-40-31-15-9-7-13-29(26)31/h7-10,13-16,24-25,28,33,40-41,43H,4-6,11-12,17-23H2,1-3H3,(H,39,45)(H,42,46)/t33-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SEFJWJONESEWOA-XIFFEERXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 654.38935410 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C38H50N6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 654.8 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=CNC4=CC=CC=C43)C(=O)NCCC5=CNC6=CC=CC=C65 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=CNC4=CC=CC=C43)C(=O)NCCC5=CNC6=CC=CC=C65 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 131 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 654.38935410 48 1 1 0 0 0 0 0 1 -1