71070391 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 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 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 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 26 26 27 27 28 28 28 29 29 29 30 30 31 31 32 33 34 35 35 35 36 36 36 37 37 38 38 39 39 40 16 17 25 12 15 17 6 16 23 28 29 19 25 56 33 34 70 31 78 79 11 12 14 16 13 41 42 43 44 15 45 46 18 47 48 49 50 19 21 22 20 51 24 52 53 26 54 27 55 57 58 59 30 33 31 32 60 32 61 62 63 64 65 66 67 34 37 35 36 68 69 38 71 72 73 74 75 76 39 77 40 80 40 81 82 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 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 10 11 12 14 16 1 1 19 7 17 20 51 3 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 10.4169 6.3246 4.6318 7.6138 10.955 10.7487 6.2781 4.6783 6.2316 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 11.9055 4.6783 5.6103 7.0272 8.184 11.493 9.7982 3.732 5.9209 7.2334 5.2619 3.732 4.9704 6.8714 2.866 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 6.8848 11.7129 12.4948 12.0981 6.4379 8.3118 11.9071 11.9545 11.079 9.9908 9.2089 9.6056 6.772 5.8819 4.8709 5.163 4.3811 4.7778 6.6788 7.4608 7.064 2.866 5.8175 6.8383 2.866 1.4631 1.4631 -2.2096 -1.539 1.6444 -0.3823 -0.5632 0.4153 1.1063 -2.6104 3.7516 -0.9204 0.0301 -1.1266 0.7744 -1.8989 0.5682 -1.2311 -0.5885 -2.5668 0.1558 -0.0505 -2.2561 -3.5452 -0.8739 -1.001 1.8506 -2.9239 -4.2131 1.0831 0.726 -1.3057 2.8011 -3.9024 -1.8057 -2.3057 3.1118 2.4904 -0.8057 -2.8057 -1.3057 -2.3057 -0.2619 0.518 -1.4543 -1.7019 1.1021 1.3497 -2.4253 -1.6676 1.1879 0.6556 0.6172 0.5692 0.0369 -1.6494 -3.7379 1.2341 -1.4632 -1.0665 -0.2846 -2.7313 -4.8198 0.6217 1.4972 1.5446 1.3153 0.9186 0.1366 -4.3165 -1.8057 -3.1998 3.7011 3.3044 2.5224 1.9011 2.2978 3.0798 -0.1857 4.2131 3.8795 -3.4257 -0.9957 -2.6157 8 8 6 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 18 18 19 21 22 24 24 26 27 30 30 34 37 38 39 33 34 14 21 22 20 26 27 30 33 32 32 34 37 38 39 40 40 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 904 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 00000371F07BB0000000000000000000000000000001600000003C608000000000005801F400001E00180000000EA8C19E043EC0F3C99000A803357754008280203102201AD9A1B864980860FAC0D1B1942008609600C8C8071889C08F80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[2-[(3S)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]-1-piperidyl]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-2-methyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[1-[(3S)-3-[[dimethylamino(methyl)amino]-oxomethyl]-3-(phenylmethyl)-1-piperidinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-<I>N</I>-[1-[(3<I>S</I>)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[1-[(3S)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-N-[1-[(3S)-3-[dimethylamino(methyl)carbamoyl]-3-(phenylmethyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-2-methyl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[2-[(3S)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]-2-methyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26?,31-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VQPFSIRUEPQQPP-VXPBITRUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 546.33183922 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H42N6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 546.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCCC(C3)(CC4=CC=CC=C4)C(=O)N(C)N(C)C)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCC[C@@](C3)(CC4=CC=CC=C4)C(=O)N(C)N(C)C)N 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 2021.05.07 546.33183922 40 2 1 1 0 0 0 0 1 -1