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1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 15 4 18 19 54 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 3.9639 6.3246 5.2531 6.2781 7.6138 4.6783 6.2316 6.5422 6.8994 7.5208 7.8779 8.1886 5.6103 4.9424 5.9674 6.3546 4.866 4.9889 6.6353 4.6783 3.732 8.2816 9.2601 5.2619 3.732 9.928 9.5708 2.866 2.866 2 2 10.9065 10.5493 9.6173 8.903 11.5743 10.86 10.2852 9.2136 11.2637 10.1921 6.039 6.5217 5.9284 6.3731 7.1307 8.0471 7.2895 7.8985 8.4918 8.7355 8.5712 4.839 5.5534 6.8848 6.7686 6.816 5.9405 4.4519 4.4045 5.28 4.9684 4.3751 7.8064 7.7553 8.5129 8.8461 5.8819 4.8709 2.866 2.866 1.4631 1.4631 11.0991 10.9634 9.0106 8.2963 12.181 11.4666 10.0926 8.7996 11.6777 10.3847 1.6142 -2.3135 2.771 0.3319 -1.1567 -3.3849 2.9772 3.9277 2.2329 4.1339 2.4391 3.3896 1.0762 1.8205 -0.6187 1.744 0.4083 -0.8249 -1.363 -1.7754 -2.0801 -1.901 -1.6948 -2.5801 -3.0801 -2.4391 -0.7443 -1.5801 -3.5801 -2.0801 -3.0801 -2.2329 -0.5381 -3.3896 0 -2.9772 0.4124 -4.1339 0.9505 -3.9277 1.1567 2.3879 4.5474 4.0151 1.9053 1.6576 4.4616 4.7092 1.8195 2.3518 3.0976 3.8776 3.2324 -0.1572 0.4597 1.2825 2.1581 2.2055 0.8698 -0.0057 -0.0531 -0.2052 -0.7375 -0.5674 -2.2287 -2.4763 -1.2334 -2.5801 -3.9742 -0.9601 -4.2001 -1.7701 -3.3901 -1.6436 -0.9996 -3.5175 -0.1279 -2.8494 0.5403 -4.7233 1.412 -4.3892 1.7461 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 15 20 20 21 21 25 26 26 27 27 28 29 30 32 33 34 35 36 37 38 39 24 25 4 21 24 25 28 29 32 34 33 35 30 31 31 36 37 38 39 40 41 40 41 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 810 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB0000000000000000000000000000001600000003060C180000000005801F400001E00100000000DA8C19E043EC0F2C99000A8033577540082802031022008D9A1B864980860F2C091B1942008609600C8C8071889C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclohexyl-2-[[(1S)-2-(2,2-diphenylethylamino)-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-2-methyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclohexyl-2-[[(2S)-1-(2,2-diphenylethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methylpropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-cyclohexyl-2-[[(2<I>S</I>)-1-(2,2-diphenylethylamino)-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclohexyl-2-[[(2S)-1-(2,2-diphenylethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclohexyl-2-[[(2S)-1-(2,2-diphenylethylamino)-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-2-methyl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclohexyl-2-[[(1S)-2-(2,2-diphenylethylamino)-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-2-methyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C35H42N4O2/c1-35(2,34(41)38-28-18-10-5-11-19-28)39-32(22-27-23-36-31-21-13-12-20-29(27)31)33(40)37-24-30(25-14-6-3-7-15-25)26-16-8-4-9-17-26/h3-4,6-9,12-17,20-21,23,28,30,32,36,39H,5,10-11,18-19,22,24H2,1-2H3,(H,37,40)(H,38,41)/t32-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YWNSSRKOYZCAER-YTTGMZPUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 550.33077660 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H42N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 550.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C(=O)NC1CCCCC1)NC(CC2=CNC3=CC=CC=C32)C(=O)NCC(C4=CC=CC=C4)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C(=O)NC1CCCCC1)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)NCC(C4=CC=CC=C4)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 550.33077660 41 1 1 0 0 0 0 0 1 -1