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1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 14 4 16 17 52 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 7.6296 11.0295 7.1548 8.4494 6.2781 10.2137 4.6783 7.5673 6.6168 8.3116 6.4105 8.1054 7.2566 9.2984 6.9486 9.2652 10.1805 5.9674 10.1142 4.9889 11.0958 4.6783 10.081 10.9963 11.129 3.732 5.2619 10.93 11.8453 3.732 12.0111 11.8121 2.866 12.0443 2.866 2 2 12.9264 11.1953 12.9596 11.2285 12.1106 5.9971 6.5294 8.6392 8.8868 6.0829 5.8353 8.725 8.1927 8.47 9.3189 7.5553 6.8208 6.3419 9.0339 8.6585 5.864 5.988 6.5812 4.9684 4.3751 9.6873 11.7096 11.2884 9.5341 11.0169 10.5152 10.9364 5.8819 10.9094 12.3922 12.6249 12.2037 12.3384 4.8709 2.866 2.866 1.4631 1.4631 13.4528 10.6484 13.5065 10.7021 12.1312 -0.2586 1.7347 3.5768 1.1488 0.463 0.2068 -3.2537 1.6198 1.9304 2.2876 2.9089 3.2661 0.6692 1.6772 4.5553 2.6767 1.2062 -0.4875 3.2051 -0.6937 -0.2642 -1.6442 4.2046 2.7341 -1.2637 -1.949 -2.449 4.733 3.2626 -2.949 -1.7347 4.262 -1.449 -2.7341 -3.449 -1.949 -2.949 -3.2051 -3.2626 -4.2046 -4.262 -4.733 1.9099 1.3166 1.7613 2.5189 3.4353 2.6777 3.2867 3.8799 0.5291 1.0576 4.6831 5.162 4.4274 3.2519 2.5488 0.9245 -1.1072 -0.5748 -0.074 -0.6064 -0.1209 -0.3516 0.3251 4.4966 2.1145 -1.1763 -1.853 -2.449 5.3527 2.9706 -1.822 -1.1454 4.5897 -3.843 -0.829 -4.069 -1.639 -3.259 -2.8775 -2.9706 -4.4966 -4.5897 -5.3527 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 14 19 19 22 22 23 24 26 26 28 29 30 33 34 34 35 36 38 39 40 41 27 30 4 23 24 26 27 28 29 30 33 32 32 35 36 38 39 37 37 40 41 42 42 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 831 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB0000000000000000000000000000001600000003C60C100000000005801F400001E00100000000CA8C19E043EC0F3C99000A8033577540082802031022008D9A1B864980860F2C0D1B1942008609600C8C8071C88C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[(1S)-1-benzyl-2-oxo-2-(3-phenylpropylamino)ethyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-1-methyl-piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1H-indol-3-yl)ethyl]-1-methyl-4-[[(2S)-1-oxo-3-phenyl-1-(3-phenylpropylamino)propan-2-yl]amino]-4-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(1<I>H</I>-indol-3-yl)ethyl]-1-methyl-4-[[(2<I>S</I>)-1-oxo-3-phenyl-1-(3-phenylpropylamino)propan-2-yl]amino]piperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1H-indol-3-yl)ethyl]-1-methyl-4-[[(2S)-1-oxo-3-phenyl-1-(3-phenylpropylamino)propan-2-yl]amino]piperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1H-indol-3-yl)ethyl]-1-methyl-4-[[(2S)-1-oxidanylidene-3-phenyl-1-(3-phenylpropylamino)propan-2-yl]amino]piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[(1S)-1-benzyl-2-keto-2-(3-phenylpropylamino)ethyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-1-methyl-isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C35H43N5O2/c1-40-23-19-35(20-24-40,34(42)37-22-18-29-26-38-31-17-9-8-16-30(29)31)39-32(25-28-13-6-3-7-14-28)33(41)36-21-10-15-27-11-4-2-5-12-27/h2-9,11-14,16-17,26,32,38-39H,10,15,18-25H2,1H3,(H,36,41)(H,37,42)/t32-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YLFXASZZWOSCRD-YTTGMZPUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 565.34167563 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H43N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 565.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCC(CC1)(C(=O)NCCC2=CNC3=CC=CC=C32)NC(CC4=CC=CC=C4)C(=O)NCCCC5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCC(CC1)(C(=O)NCCC2=CNC3=CC=CC=C32)N[C@@H](CC4=CC=CC=C4)C(=O)NCCCC5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 89.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 565.34167563 42 1 1 0 0 0 0 0 1 -1