71057388 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 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 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 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 17 18 18 19 19 20 20 20 21 21 22 22 23 23 23 24 24 25 25 26 26 27 27 27 28 28 28 29 29 30 31 32 33 34 34 35 35 36 36 37 37 38 16 17 31 12 15 17 6 16 23 27 28 19 31 57 32 33 68 35 75 76 11 12 14 16 13 39 40 41 42 15 43 44 18 45 46 47 48 19 21 22 20 49 24 50 51 25 52 26 53 54 55 56 29 32 30 58 30 59 60 61 62 63 64 65 33 34 66 35 67 36 37 69 70 71 38 72 38 73 74 2 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 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 10 11 12 14 16 3 1 19 7 17 20 49 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 10.4169 6.3246 4.6318 7.6138 10.955 11.9055 6.2781 4.6783 6.8994 9.2601 9.5708 8.2816 8.903 9.4664 7.9244 10.2107 6.6353 8.7221 5.9674 4.9889 7.7715 8.9283 10.7487 4.6783 7.0272 8.184 12.6498 12.1117 3.732 7.2334 5.6103 5.2619 3.732 2.866 5.9209 2.866 2 2 10.1177 9.9534 7.7553 8.5129 9.4293 8.6717 9.794 10.0416 7.9039 7.3106 5.5534 4.9684 4.3751 7.6437 9.5176 11.3554 10.6209 10.1421 6.8848 6.4379 8.3118 13.0638 13.1112 12.2357 11.505 12.2396 12.7184 6.772 5.8819 4.8709 2.866 5.9004 5.3071 2.866 1.4631 1.4631 7.092 7.3135 -1.9013 -1.2308 1.9526 -0.0741 -0.255 -0.5657 1.4145 -2.3022 3.3156 -0.6122 0.3383 -0.8184 1.0826 -1.5907 0.8764 -0.9228 -0.2803 -2.2585 0.464 0.2578 -1.9479 -3.237 0.7235 -0.6927 -2.6157 -3.9049 0.1022 -1.5442 -0.9975 -3.5942 2.1588 -1.4975 -1.9975 -0.4975 3.1093 -2.4975 -0.9975 -1.9975 0.0463 0.8262 -1.146 -1.3936 1.4103 1.6579 -2.117 -1.3594 1.4961 0.9638 0.9255 0.8774 0.3451 -1.3412 -3.4296 0.8514 1.3302 0.5957 1.5424 -2.4231 -4.5116 -0.3593 0.5162 0.5637 -1.672 -2.1508 -1.4163 -4.0083 -1.4975 -2.8915 0.1225 3.729 3.1967 -3.1175 -0.6875 -2.3075 3.9049 2.8541 8 8 3 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 18 18 19 21 22 24 24 25 26 29 29 33 34 36 37 32 33 14 21 22 7 25 26 29 32 30 30 33 34 36 37 38 38 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 5 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0000000000000000000000000000001600000003C608000000000005801F400001E00180000000E28C19E043EC0F3C99000A803357754008280203102201AD9A1B864980860FAC0D1B1942008609600C8C8071889C08F80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[(1R)-2-[3-benzyl-3-[dimethylamino(methyl)carbamoyl]-1-piperidyl]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[(2R)-1-[3-[[dimethylamino(methyl)amino]-oxomethyl]-3-(phenylmethyl)-1-piperidinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-<I>N</I>-[(2<I>R</I>)-1-[3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[(2R)-1-[3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-N-[(2R)-1-[3-[dimethylamino(methyl)carbamoyl]-3-(phenylmethyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[(1R)-2-[3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H38N6O3/c1-33(2)34(3)28(38)29(17-21-10-5-4-6-11-21)14-9-15-35(20-29)27(37)25(32-26(36)18-30)16-22-19-31-24-13-8-7-12-23(22)24/h4-8,10-13,19,25,31H,9,14-18,20,30H2,1-3H3,(H,32,36)/t25-,29?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JQGDJQGENLFFOD-MIJJZIGMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 518.30053910 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H38N6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 518.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)N(C)C(=O)C1(CCCN(C1)C(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)CN)CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)N(C)C(=O)C1(CCCN(C1)C(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)CN)CC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 518.30053910 38 2 1 1 0 0 0 0 1 -1